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This journal is © The Royal Society of Chemistry 2018 Table S1 – classification of VOCs according to disease states and sample source Chemical Disease Sample source VOC CAS number Ref family Allograft Breath Organosulphur Carbonyl sulfide 463-58-1 [1] rejection 2,2-dimethyl-propanoic acid 75-98-9 [2] Acid Oxalic acid 144-62-7 [2] 2,6-octadien-1-ol N/A [2] Alcohol 2-butyl-1-octanol 3913-02-8 [2] 1-chloro-nonadecane 62016-76-6 [2] 1-methylpropyl-cyclooctane 16538-89-9 [2] 2,3,5-trimethylhexane 1069-53-0 [2] 2,3-dimethyl-heptane 3074-71-3 [2] 2,5,6-trimethyl-octane 62016-14-2 [2] 2,6,10- trimethyl-dodecane 3891-98-3 [2] 2,6,10,14-tetramethyl- Alzheimer Breath 638-36-8 [2] Alkane hexadecane 3,7-dimethyl-decane 17312-54-8 [2] 3-ethyl-2,2-dimethyl-pentane 16747-32-3 [2] 4-methyl-octane 2216-34-4 [2] 5-ethyl-2-methyl-octane 62016-18-6 [2] Dodecane 112-40-3 [2] Heptane ,2,2,4,6,6- 13475-82-6 [2] pentamethyl- Alkene 2,4-dimethyl-1-heptene 19549-87-2 [2] 1-methylethyl-benzene N/A [2] Aromatic Butylated hydroxytoluene 128-37-0 [2] Chemical Disease Sample source VOC CAS number Ref family Propyl benzene 103-65-1 [2] Styrene 100-42-5 [2] 2-ethylhexyl tetradecyl ester N/A [2] Ester 1,1'-oxybis-octane (octyl ether) 629-82-3 [2] Other 3,7-dimethyl-propanoate 144-39-8 [2] Ethane 74-84-0 [3] Alkane Pentane 109-66-0 [4] Amine Ammonia 7664-41-7 [5, 6] Asthma Breath Nitrile NO 10102-43-9 [7, 8] 8-isoprostane 27415-26-5 [9] Other Hydrogen peroxide 7722-84-1 [10] Alcohol 2-hexyl-1-octanol 19780-79-1 [11] 2,3,4-trimethyldecane 62238-15-7 [12] 3,3-dimethyl pentane 562-49-2 [12] 5-(2-methylpropyl)nonane 62185-53-9 [12] Dodecane, 4-methyl 6117-97-1 [13] Nonadecane, 3-methyl 6418-45-7 [13] Alkane Nonane 111-84-2 [13] Breast cancer Breath Octane, 2-methyl 3221-61-2 [13] Pentadecane, 6-methyl 10105-38-1 [13] Propane, 2-methyl 75-28-5 [13] Tridecane 629-50-5 [11] Tridecane, 5-methyl 25117-31-1 [13] Alkane Undecane, 3-methyl 1002-43-3 [13] Aromatic Benzene, 1,2,4,5-tetramethyl- 95-93-2 [11] Chemical Disease Sample source VOC CAS number Ref family 2-amino-5-isopropyl-8-methyl- Nitrile 93946-48-6 [12] 1-azulenecarbonitrile (+)-Longifolene 475-20-7 [11] 2,5-Cyclohexadiene-1,4-dione, 719-22-2 [11] 2,6-bis(1,1-dimethylethyl)- Other 6-ethyl-3-octyl ester 2- N/A [12] trifluoromethyl benzoic acid Cyclopropane, ethylidene 18631-83-9 [11] Terpene D-limonene 1461-27-4 [11] 2,2,6,6-tetramethyl-octane 62199-20-6 [14, 15] Alkane 2,4-dimethyl heptane 2213-23-2 ]14 ,15[ Chronic renal Breath Ammonia 7664-41-7 [14, 15] failure/uremia Amine Dimethyl amine 124-40-3 [14, 15] Trimethyl amine 75-50-3 [14, 15] Ketone 2-butanone 78-93-3 [14, 15] Decanal 112-31-2 [16] Aldehyde Nonanal 124-19-6 [16] 1-iodo nonane 4282-42-2 [12] 2-Methylbutane 78-78-4 [16] 2-methyl-pentane 107-83-5 [16] Colorectal Breath Alkane 3-Methylpentane 96-14-0 [16] cancer 4-methyl-octane 2216-34-4 [16] Cyclohexane 110-82-7 [16] Methylcyclohexane 108-87-2 [16] Methyl-cyclopentane 96-37-7 [16] Alkane 1,2-Pentadiene 591-95-7 [16] Chemical Disease Sample source VOC CAS number Ref family 1,1'-(1-butenylidene)bis N/A [12] benzene 1,3-Dimethylbenzene (m- Aromatic 108-38-3 [12] [16] Xylene) P-xylene 106-42-3 [16] Ketone 4-Methyl-2-pentanone 1108-10-1 [16] 2-amino-5-isopropyl-8-methyl- Nitrile 93946-48-6 [12] 1-azulenecarbonitrile [(1,1-dimethylethyl)thio] acetic Organosulphur N/A [12] acid 4-(4-propylcyclohexyl)-, 4'- Other cyano[1,1'-biphenyl]-4-yl ester N/A [12] benzoic acid Heptanal 111-71-7 [17] Hexanal 66-25-1 [17, 18] Aldehyde Malondialdehyde N/A [17] Nonanal 124-19-6 [17] 2,4,6-Trimethyl-decane N/A [18] 2,6-dimethyl-heptane N/A [18] 4,7dimethyl-undecane 17301-32-5 [18] COPD Breath 4-methyl-octane 2216-34-4 [18] Alkane Ethane 74-84-0 [19] Hexadecane 544-76-3 [18] Octadecane N/A [18] Undecane 1120-21-4 [18] Alkene Isoprene 78-79-5 [18] Nitrile Benzonitrile N/A [18] Chemical Disease Sample source VOC CAS number Ref family NO 10102-43-9 [20] 3,7-Dimethyl 1,3,6-octatriene N/A [18] Other Hydrogen peroxide 7722-84-1 [21] Terpineol 8000-41-7 [18] Nitrile NO 10102-43-9 [22, 23] Cystic fibrosis Breath Organosulphur Carbonyl sulfide 463-58-1 [24] Alcohol Ethanol 64-17-5 [25] Diabetes Breath Ester Methyl nitrate 598-58-3 [26] mellitus Ketone Acetone 67-64-1 [25] Aldehyde Furfural 98-01-1 [27, 28] 4,5-dimethyl-nonane N/A [27] Alkane 4-methyl-octane 2216-34-4 [28] Hexadecane 544-76-3 [28] Alkene Isoprene 78-79-5 [27] 1,2,3-trimethyl-benzene 526-73-8 [28] Gastric Cancer Breath Aromatic Α-methyl-styrene 98-83-9 [28] 2-pentyl acetate 626-38-0 [27] Ester 2-butoxy-ethanol 111-76-2 [27, 28] 2-butanone 78-93-3 [28] Ketone 6-methyl-5-hepten-2-one 110-93-0 [27] Other Acrylnitril 107-13-1 [27, 28] Acetic acid 64-19-7 [29] Gastrointestinal Acid Hexanoic acid 142-62-1 [29] Breath disease Pentanoic acid 109-52-4 [29] Alcohol 1-pentanol 71-41-0 [29] Chemical Disease Sample source VOC CAS number Ref family 1-propanol 71-23-8 [29] Butanol 71-36-3 [29] Ethanol 64-17-5 [30] Methanol 67-56-1 [29] Butanal 1123-72-8 [29] Decanal 112-31-2 [29] Heptanal 111-71-7 [29] Aldehyde Hexanal 66-25-1 [29] Nonanal 124-19-6 [29] Octanal 124-13-0 [29] Pentanal 110-62-3 [29] Propanal 123-38-6 [29] 3-methyl-hexane 589-34-4 [30] 5-ethyl-2-methyl-octane 62016-18-6 [30] Dodecane 112-40-3 [30] Alkane Ethane 74-84-0 [31] Pentane 109-66-0 [31, 32] Propane 74-98-6 [31] 2,4-dimethyl-1-heptene 19549-87-2 [30] Alkene Isoprene 78-79-5 [29] Tetrachloroethylene N/A [30] Amine Ammonia 7664-41-7 [29] Ethyl phenol 123-07-9 [29] Aromatic Phenol 108-95-2 [29] Chemical Disease Sample source VOC CAS number Ref family Phenol, 4-methyl 106-44-5 [29] 2-butanone 78-93-3 [30] Ketone Acetone 67-64-1 [29] Nitrile Hydrogen cyanide 74-90-8 [29] Carbon disulfide 75-15-0 [29] Dimethyl disulphide 624-92-0 [29] Organosulphur Dimethyl sulphide 75-18-3 [29] Hydrogen sulfide 7783-06-4 [29] Acetic acid 64-19-7 [33] Acid Pentanoic acid, 4-methyl N/A [33] 1-Propanol, 2-methyl 78-83-1 [33] Alcohol 2-Butanol 78-92-2 [33] Methanol 67-56-1 [33] Heptanal 111-71-7 [33] Aldehyde Pentanal 110-62-3 [33] Propanal 123-38-6 [33] Feces Alkane Undecane 1120-21-4 [33] Amine Ammonia 7664-41-7 [34] 1-Methyl-2-(1-methylethyl)- 527-84-4 [33] benzene (o-Cymene) 1-methyl-3-(1-methylethyl)- 535-77-3 [33] benzene (m-Cymene) Aromatic Ethylbenzene 100-41-4 [33] Indole 120-72-9 [34] Phenol 108-95-2 [34] Phenol, 4-methyl 106-44-5 [33] Chemical Disease Sample source VOC CAS number Ref family Acetic acid, pentyl ester N/A [33] Benzoic acid, 2-hydroxy-, N/A [33] methyl ester Butanoic acid, 2-methyl-, propyl N/A [33] ester Butanoic acid, 2-methylbutyl N/A [33] ester Butanoic acid, 2-methylpropyl N/A [33] ester Butanoic acid, 3-methyl-, butyl N/A [33] ester Butanoic acid, 3-methyl-, N/A [33] methyl ester Ester Butanoic acid, 3-methyl-, propyl N/A [33] ester Butanoic acid, 3-methyl-methyl N/A [33] ester Butanoic acid, butyl ester N/A [33] Butanoic acid, ethyl ester N/A [33] Butanoic acid, methyl ester N/A [33] Butanoic acid, propyl ester N/A [33] Cyclohexanecarboxylic acid, N/A [33] butyl ester Cyclohexanecarboxylic acid, N/A [33] ethyl ester Cyclohexanecarboxylic acid, N/A [33] methyl ester Chemical Disease Sample source VOC CAS number Ref family Cyclohexanecarboxylic acid, N/A [33] propyl ester Ethanoic acid, 3-methyl-1-butyl N/A [33] ester Ethanoic acid, ethyl ester N/A [33] Hexanoic acid, methyl ester N/A [33] Pentanoic acid, 4-methyl-, N/A [33] pentyl ester Pentanoic acid, butyl ester N/A [33] Pentanoic acid, methyl ester N/A [33] Propanoic acid, 2-methyl-, N/A [33] methyl ester Propanoic acid, 2-methylpropyl N/A [33] ester Propanoic acid, 3-methy1-butyl N/A [33] ester Propanoic acid, butyl ester N/A [33] Propanoic acid, methyl ester N/A [33] Propanoic acid, propyl ester 106-36-5 [33] 2-Heptanone, 6-methyl 928-68-7 [33] 2-Piperidinone 675-20-7 [33] Ketone 5-Methyl-2-(1-methylethyl)- 10458-14-7 [33] cyclohexanone 6-methyl-5-hepten-2-one 110-93-0 [33] S-Methyl 3-methylbutanethioate 23747-45-7 [33] Organosulphur Thiopivalic acid 55561-02-9 [33] Other 1-Butanol, 3-methyl-, 105-68-0 [33] Chemical Disease Sample source VOC CAS number Ref family propanoate 4-Methyl-1-Indole N/A [33] 5-methyl-2-(1-methylethyl)- 15356-70-4 [33] cyclohexanol A´-Phellandrene 99-83-2 [33] Copaene 3856-25-5 [33] Methoxy-phenyl-oxime N/A [33] A´-Pinene 80-56-8 [33] Terpene γ-terpinene 99-85-4 [33] Acid Butyric acid 107-92-6 [35] Ammonia 7664-41-7 [35] Amine Dimethyl amine 124-40-3 [35] Trimethyl amine 75-50-3 [35] Aromatic Skatole 83-34-1 [35] Allyl mercaptan 870-23-5 [35] Breath Allyl methyl sulfide 10152-76-8 [35] Halitosis Carbon disulfide 75-15-0 [35] Dimethyl sulphide 75-18-3 [35] Organosulphur Ethyl-propyl-sulfide 4110-50-3 [35] Hydrogen sulfide 7783-06-4 [36] Methyl mercaptan 74-93-1 [36] Propyl-mercaptan 107-03-9 [35] Hydrogen sulfide 7783-06-4 [37] Saliva Organosulphur Methyl mercaptan 74-93-1 [37] Head and neck Acid 2,2-dimethyl-propanoic acid 75-98-9 [38] Breath cancer Alkane 2,2-dimethyl-decane 17302-37-3 [38] Chemical Disease Sample source VOC CAS number Ref family 2,4-dimethyl heptane 2213-23-2 [38] 4,6-Dimethyl-dodecane 61141-72-8 [38] Ketone 5-methyl-3-hexanone 623-56-3 [38] 2,2,3-erimethyl-, Other N/A [38] exobicyclo[2.2.1]heptane Terpene Limonene 138-86-3 [38] Heart allograft Breath Alkane Breath Alkanes N/A [39] rejection Heat failure Breath Nitrile NO 10102-43-9 [40] Aldehyde Hexanal 66-25-1 [41] Blood Alkane 1-octen-3-ol 3391-86-4 [41] Alkane Octane 111-65-9 [41] Alcohol 3-Methylbutanol 123-51-3 [42] Acid Propanoic acid 79-09-4 [43] 1-Hexadecanol 36653-82-4 [43]
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