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Food and Drug Administration, HHS § 172.515 Common name Scientific name Limitations Tolu ................................................................ Myroxylon balsamum (L.) Harms. Turpentine ...................................................... Pinus palustris Mill. and other Pinus spp. which yield terpene oils exclusively. Valerian rhizome and roots ............................ Valeriana officinalis L. Veronica ......................................................... Veronica officinalis L .................................................. Do. Vervain, European ......................................... Verbena officinalis L ................................................... Do. Vetiver ............................................................ Vetiveria zizanioides Stapf ......................................... Do. Violet, Swiss ................................................... Viola calcarata L. Walnut husks (hulls), leaves, and green nuts Juglans nigra L. or J. regia L. Woodruff, sweet ............................................. Asperula odorata L ..................................................... In alcoholic beverages only Yarrow ............................................................ Achillea millefolium L .................................................. In beverages only; fin- ished beverage thujone free1 Yerba santa .................................................... Eriodictyon californicum (Hook, et Arn.) Torr. Yucca, Joshua-tree ........................................ Yucca brevifolia Engelm. Yucca, Mohave .............................................. Yucca schidigera Roezl ex Ortgies (Y. mohavensis Sarg.). 1 As determined by using the method (or, in other than alcoholic beverages, a suitable adaptation thereof) in section 9.129 of the ‘‘Official Methods of Analysis of the Association of Official Analytical Chemists,’’ 13th Ed. (1980), which is incorporated by ref- erence. Copies may be obtained from the AOAC INTERNATIONAL, 481 North Frederick Ave., suite 500, Gaithersburg, MD 20877, or may be examined at the National Archives and Records Administration (NARA). For information on the availability of this material at NARA, call 202–741–6030, or go to: http://www.archives.gov/federallregister/codeloflfederallregulations/ ibrllocations.html. [42 FR 14491, Mar. 15, 1977, as amended at 43 FR 14644, Apr. 7, 1978; 49 FR 10104, Mar. 19, 1984; 54 FR 24897, June 12, 1989; 69 FR 24511, May 4, 2004; 72 FR 10357, Mar. 8, 2007] § 172.515 Synthetic flavoring sub- Allyl isothiocyanate; mustard oil. stances and adjuvants. Allyl isovalerate. Allyl mercaptan; 2-propene-1-thiol. Synthetic flavoring substances and Allyl nonanoate. adjuvants may be safely used in food in Allyl octanoate. accordance with the following condi- Allyl phenoxyacetate. tions. Allyl phenylacetate. (a) They are used in the minimum Allyl propionate. quantity required to produce their in- Allyl sorbate; allyl 2,4-hexadienoate. tended effect, and otherwise in accord- Allyl sulfide. ance with all the principles of good Allyl tiglate; allyl trans-2-methyl-2- butenoate. manufacturing practice. Allyl 10-undecenoate. (b) They consist of one or more of the Ammonium isovalerate. following, used alone or in combination Ammonium sulfide. with flavoring substances and adju- Amyl alcohol; pentyl alcohol. vants generally recognized as safe in Amyl butyrate. food, prior-sanctioned for such use, or a-Amylcinnamaldehyde. regulated by an appropriate section in a-Amylcinnamaldehyde dimethyl acetal. this part. a-Amylcinnamyl acetate. a-Amylcinnamyl alcohol. Acetal; acetaldehyde diethyl acetal. a-Amylcinnamyl formate. Acetaldehyde phenethyl propyl acetal. a-Amylcinnamyl isovalerate. Acetanisole; 4′-methoxyacetophenone. Amyl formate. Acetophenone; methyl phenyl ketone. Amyl heptanoate. Allyl anthranilate. Amyl hexanoate. Allyl butyrate. Amyl octanoate. Allyl cinnamate. Anisole; methoxybenzene. Allyl cyclohexaneacetate. Anisyl acetate. Allyl cyclohexanebutyrate. Anisyl alcohol; p-methoxybenzyl alcohol. Allyl cyclohexanehexanoate. Anisyl butyrate Allyl cyclohexaneproprionate. Anisyl formate. Allyl cyclohexanevalerate. Anisyl phenylacetate. Allyl disulfide. Anisyl propionate. Allyl 2-ethylbutyrate. Beechwood creosote. Allyl hexanoate; allyl caproate. Benzaldehyde dimethyl acetal. Allyl a-ionone; 1-(2,6,6-trimethyl-2-cyclo-hex- Benzaldehyde glyceryl acetal; 2-phenyl-m-di- ene-1-yl)-1,6-heptadiene-3-one. oxan-5-ol. 57 VerDate Aug<31>2005 18:38 Apr 28, 2008 Jkt 214067 PO 00000 Frm 00067 Fmt 8010 Sfmt 8010 Y:\SGML\214067.XXX 214067 mstockstill on PROD1PC66 with CFR § 172.515 21 CFR Ch. I (4–1–08 Edition) Benzaldehyde propylene glycol acetal; 4- Cadinene. methyl-2-phenyl-m-dioxolane. Camphene; 2,2-dimethyl-3-methylene- Benzenethiol; thiophenol. norbornane. Benzoin; 2-hydroxy-2-phenylacetophenone. d-Camphor. Benzophenone; diphenylketone. Carvacrol; 2-p-cymenol. Benzyl acetate. Carvacryl ethyl ether; 2-ethoxy-p-cymene. Benzyl acetoacetate. Carveol; p-mentha-6,8-dien-2-ol. Benzyl alcohol. 4-Carvomenthenol; 1-p-menthen-4-ol; 4- Benzyl benzoate. terpinenol. Benzyl butyl ether. cis Carvone oxide; 1,6-epoxy-p-menth-8-en-2- Benzyl butyrate. one. Benzyl cinnamate. Carvyl acetate. Benzyl 2,3–dimethylcrotonate; benzyl methyl Carvyl propionate. tiglate. b-Caryophyllene. Benzyl disulfide; dibenzyl disulfide. Caryophyllene alcohol. Benzyl ethyl ether. Caryophyllene alcohol acetate. Benzyl formate. b-Caryophyllene oxide; 4-12,12-trimethyl-9- 3-Benzyl-4-heptanone; benzyl dipropyl ke- methylene-5-oxatricylo [8.2.0.0 4,6] dode- tone. cane. Benzyl isobutyrate. Cedarwood oil alcohols. Benzyl isovalerate. Cedarwood oil terpenes. Benzyl mercaptan; a-toluenethiol. 1,4-Cineole. Benzyl methoxyethyl acetal; acetaldehyde Cinnamaldehyde ethylene glycol acetal. benzyl b-methoxyethyl acetal. Cinnamic acid. Benzyl phenylacetate. Cinnamyl acetate. Benzyl propionate. Cinnamyl alcohol; 3-phenyl-2-propen-1-ol. Benzyl salicylate. Cinnamyl benzoate. Birch tar oil. Cinnamyl butyrate. Borneol; d-camphanol. Cinnamyl cinnamate. Bornyl acetate. Cinnamyl formate. Bornyl formate. Cinnamyl isobutyrate. Bornyl isovalerate. Cinnamyl isovalerate. Bornyl valerate. Cinnamyl phenylacetate. b-Bourbonene; 1,2,3,3a,3bb,4,5,6,6ab,6ba-deca- Cinnamyl propionate. hydro-la-isopropyl-3aa-methyl-6-meth- Citral diethyl acetal; 3,7-dimethyl-2,6-octa- ylene-cyclobuta [1,2:3,4] dicyclopentene. dienal diethyl acetal. 2-Butanol. Citral dimethyl acetal; 3,7-dimethyl-2,6-octa- 2-Butanone; methyl ethyl ketone. dienal dimethyl acetal. Butter acids. Citral propylene glycol acetal. Butter esters. Citronellal; 3,7-dimethyl-6-octenal; rhodinal. Butyl acetate. Citronellol; 3,7-dimethyl-6-octen-1-ol; d-cit- Butyl acetoacetate. ronellol. Butyl alcohol; 1-butanol. Citronelloxyacetaldehyde. Butyl anthranilate. Citronellyl acetate. Butyl butyrate. Citronellyl butyrate. Butyl butyryllactate; lactic acid, butyl Citronellyl formate. ester, butyrate. Citronellyl isobutyrate. a-Butylcinnamaldehyde. Citronellyl phenylacetate. Butyl cinnamate. Citronellyl propionate. Butyl 2-decenoate. Citronellyl valerate. Butyl ethyl malonate. p-Cresol. Butyl formate. Cuminaldehyde; cuminal; p-isopropyl benz- Butyl heptanoate. aldehyde. Butyl hexanoate. Cyclohexaneacetic acid. Butyl p-hydroxybenzoate. Cyclohexaneethyl acetate. Butyl isobutyrate. Cyclohexyl acetate. Butyl isovalerate. Cyclohexyl anthranilate. Butyl lactate. Cyclohexyl butyrate. Butyl laurate. Cyclohexyl cinnamate. Butyl levulinate. Cyclohexyl formate. Butyl phenylacetate. Cyclohexyl isovalerate. Butyl propionate. Cyclohexyl propionate. Butyl stearate. p-Cymene. Butyl sulfide. g-Decalactone; 4-hydroxy-decanoic acid, g- Butyl 10-undecenoate. lactone. Butyl valerate. g-Decalactone; 5-hydroxy-decanoic acid, d- Butyraldehyde. lactone. 58 VerDate Aug<31>2005 18:38 Apr 28, 2008 Jkt 214067 PO 00000 Frm 00068 Fmt 8010 Sfmt 8010 Y:\SGML\214067.XXX 214067 mstockstill on PROD1PC66 with CFR Food and Drug Administration, HHS § 172.515 Decanal dimethyl acetal. Ethyl crotonate; trans-2-butenoic acid ethyl- 1-Decanol; decylic alcohol. ester. 2-Decenal. Ethyl cyclohexanepropionate. 3-Decen-2-one; heptylidene acetone. Ethyl decanoate. Decyl actate. 2-Ethylfuran. Decyl butyrate. Ethyl 2-furanpropionate. Decyl propionate. 4-Ethylguaiacol; 4-ethyl-2-methoxyphenol. Dibenzyl ether. Ethyl heptanoate. 4,4-Dibutyl-g-butyrolactone; 4,4-dibutyl-4-hy- 2-Ethyl-2-heptenal; 2-ethyl-3-butylacrolein. droxy-butyric acid, g-lactone. Ethyl hexanoate. Dibutyl sebacate. Ethyl isobutyrate. Diethyl malate. Ethyl isovalerate. Diethyl malonate; ethyl malonate. Ethyl lactate. Diethyl sebacate. Ethyl laurate. Diethyl succinate. Ethyl levulinate. Diethyl tartrate. Ethyl maltol; 2-ethyl-3-hydroxy-4H-pyran-4- 2,5-Diethyltetrahydrofuran. one. Dihydrocarveol; 8-p-menthen-2-ol; 6-methyl- Ethyl 2-methylbutyrate. 3-isopropenylcyclohexanol. Ethyl myristate. Dihydrocarvone. Ethyl nitrite. Ethyl nonanoate. Dihydrocarvyl acetate. Ethyl 2-nonynoate; ethyl octyne carbonate. m-Dimethoxybenzene. Ethyl octanoate. p-Dimethoxybenzene; dimethyl hydro- Ethyl oleate. quinone. Ethyl phenylacetate. 2,4-Dimethylacetophenone. Ethyl 4-phenylbutyrate. a,a-Dimethylbenzyl isobutyrate; phenyldi- Ethyl 3-phenylglycidate. methylcarbinyl isobutyrate. Ethyl 3-phenylpropionate; ethyl hydro- 2,6-Dimethyl-5-heptenal. cinnamate. 2,6-Dimethyl octanal; isodecylaldehyde. Ethyl propionate. 3,7-Dimethyl-1-octanol; tetrahydrogeraniol. Ethyl pyruvate. a,a-Dimethylphenethyl acetate; benzyl- Ethyl salicylate. propyl acetate; benzyldimethylcarbinyl ac- Ethyl sorbate; ethyl 2,4-hexadienoate.
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  • Nomination Background: Methyl Trans

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    ' 7/?1 Methyl styryl ketone 122-57-6 NTP NOMINATION HISTORY AND REVIEW A. Nomination History 1. Nomination Source: NCI 2. Recommendations: -Comparative toxicity studies with methyl vinyl ketone -Metabolism -Carcinogenicity 3. Rationale/Remarks: -Potential for widespread human exposure -Nominated as a result of a class study of a,~-unsaturated ketones -Flavoring and fragrance additive -Natural product -Environmental pollutant -Mutagenic in Salmonella 4. Priority: -High for toxicity studies -Moderate for carcinogenicity s. Date of Nomination: July 1994 B. Interagency Committee for Chemical Evaluation and Coordination Review 1. Date of Review: 2. Recommendations: 3. Priority: 4. NTP Chemical Selection Principles: 5. Rationale/Remarks: 122-57-6 Methyl styryl ketone SUMMARY OF DATA FOR CHEMICAL SELECTION CHEMICAL IDENTIFICATION CAS Registry Number: 122-57-6 Chemical Abstracts Name: 3-Buten-2-one, 4-phenyl- (SCI, 9CI) Svnonvms and Trade Names: Acetocinnamone; benzalacetone; benzylideneacetone; methyl 2­ phenylvinyl ketone; methyl styryl ketone; methyl ~-styryl ketone; 4­ phenylbutenone; 4-phenyl-3-butene-2-one; 2-phenylvinyl methyl ketone; styryl methyl ketone; MSK FEMA Number: 2881 Related isomers CAS Registry Number: 937-53-1 Chemica] Abstracts Name: 3-Buten-2-one, 4-phenyl-, (Z)- (SCI, 9CI) Synonvms and Trade Names: cis -4-Phenyl-3-buten-2-one; cis -benzalacetone; cis­ benzylideneacetone; cis-methyl styryl ketone CAS Registry Number: 1896-62-4 Chemical Abstracts Name: 3-Buten-2-one, 4-phenyl-, (E)- (SCI, 9CI) Synonyms and Trade Names: trans-4-Phenyl-3-buten-2-one; trans-benzalacetone; trans­ benzylideneacetone; trans-methyl styryl ketone; TPBO Structure. Molecular Formula. and Molecular WeiKbt 0 II H•CHCCH3 Mol. wt.: 146.19 Chemical and Phvsical Properties (from Aldrich Chemical Co., 1993, 1994; Budavari, 1989) Description: White to yellow solid with a sweet, pungent, creamy, floral odor Prepared for NCI by Technical Resources, Inc.
  • Estimation of Hydrolysis Rate Constants of Carboxylic Acid Ester and Phosphate Ester Compounds in Aqueous Systems from Molecular Structure by SPARC

    Estimation of Hydrolysis Rate Constants of Carboxylic Acid Ester and Phosphate Ester Compounds in Aqueous Systems from Molecular Structure by SPARC

    Estimation of Hydrolysis Rate Constants of Carboxylic Acid Ester and Phosphate Ester Compounds in Aqueous Systems from Molecular Structure by SPARC R E S E A R C H A N D D E V E L O P M E N T EPA/600/R-06/105 September 2006 Estimation of Hydrolysis Rate Constants of Carboxylic Acid Ester and Phosphate Ester Compounds in Aqueous Systems from Molecular Structure by SPARC By S. H. Hilal Ecosystems Research Division National Exposure Research Laboratory Athens, Georgia U.S. Environmental Protection Agency Office of Research and Development Washington, DC 20460 NOTICE The information in this document has been funded by the United States Environmental Protection Agency. It has been subjected to the Agency's peer and administrative review, and has been approved for publication. Mention of trade names of commercial products does not constitute endorsement or recommendation for use. ii ABSTRACT SPARC (SPARC Performs Automated Reasoning in Chemistry) chemical reactivity models were extended to calculate hydrolysis rate constants for carboxylic acid ester and phosphate ester compounds in aqueous non- aqueous and systems strictly from molecular structure. The energy differences between the initial state and the transition state for a molecule of interest are factored into internal and external mechanistic perturbation components. The internal perturbations quantify the interactions of the appended perturber (P) with the reaction center (C). These internal perturbations are factored into SPARC’s mechanistic components of electrostatic and resonance effects. External perturbations quantify the solute-solvent interactions (solvation energy) and are factored into H-bonding, field stabilization and steric effects. These models have been tested using 1471 reliable measured base, acid and general base-catalyzed carboxylic acid ester hydrolysis rate constants in water and in mixed solvent systems at different temperatures.
  • Functional Expression of a Novel Methanol-Stable Esterase From

    Functional Expression of a Novel Methanol-Stable Esterase From

    Cai et al. BMC Biotechnology (2020) 20:36 https://doi.org/10.1186/s12896-020-00622-1 RESEARCH ARTICLE Open Access Functional expression of a novel methanol- stable esterase from Geobacillus subterraneus DSM13552 for biocatalytic synthesis of cinnamyl acetate in a solvent- free system Xianghai Cai1†, Lin Lin2,3†, Yaling Shen1, Wei Wei1* and Dong-zhi Wei1 Abstract Background: Esterases are widely distributed in nature and have important applications in medical, industrial and physiological. Recently, the increased demand for flavor esters has prompted the search of catalysts like lipases and esterases. Esterases from thermophiles also show thermal stability at elevated temperatures and have become enzymes of special interest in biotechnological applications. Although most of esterases catalyzed reactions are carried out in toxic and inflammable organic solvents, the solvent-free system owning many advantages such as low cost and easy downstream processing. Results: The gene estGSU753 from Geobacillus subterraneus DSM13552 was cloned, sequenced and overexpressed into Escherichia coli BL21 (DE3). The novel gene has an open reading frame of 753 bp and encodes 250-amino-acid esterase (EstGSU753). The sequence analysis showed that the protein contains a catalytic triad formed by Ser97, Asp196 and His226, and the Ser of the active site is located in the conserved motif Gly95-X-Ser97-X-Gly99 included in most esterases and lipases. The protein catalyzed the hydrolysis of pNP-esters of different acyl chain lengths, and the enzyme specific activity was 70 U/mg with the optimum substrate pNP-caprylate. The optimum pH and temperature of the recombinant enzyme were 8.0 and 60 °C respectively.