Results for:
chemical Classification: Alcohol

2-hydroxy-2-(prop-2-enoylamino)acetic Acid

Compound Details

Synonymous names
6737-24-2
2-Acrylamidoglycolic acid
Acrylamidoglycolic acid
Acetic acid, hydroxy[(1-oxo-2-propenyl)amino]-
2-acrylamido-2-hydroxyacetic acid
2-hydroxy-2-(prop-2-enoylamino)acetic acid
2-HYDROXY-2-[(1-OXO-2-PROPENYL)AMINO]ACETIC ACID
Acetic acid, hydroxy((1-oxo-2-propenyl)amino)-
Hydroxy((1-oxoallyl)amino)acetic acid
Hydroxy[(1-oxoallyl)amino]acetic acid
2-Hydroxy-2-[(1-oxo-2-propen-1-yl)amino]acetic acid
Acetic acid, 2-hydroxy-2-((1-oxo-2-propen-1-yl)amino)-
Acetic acid, 2-hydroxy-2-[(1-oxo-2-propen-1-yl)amino]-
EINECS 229-790-7
HF 7630
Hydroxy((1-oxo-2-propenyl)amino)acetic acid
Acrylamido-glycolic Acid
Glycolic acid, acrylamido-
2-?Acrylamidoglycolic Acid
SCHEMBL36707
2-acrylamido-2-hydroxyaceticacid
DTXSID00863935
(Acryloylamino)(hydroxy)acetic acid #
AKOS006220996
2-hydroxy-2-(prop-2-enamido)acetic acid
DB-021158
NS00046513
EN300-1448641
A835726
W-110175
Z1203731084
Microorganism:

Yes

IUPAC name2-hydroxy-2-(prop-2-enoylamino)acetic acid
SMILESC=CC(=O)NC(C(=O)O)O
InchiInChI=1S/C5H7NO4/c1-2-3(7)6-4(8)5(9)10/h2,4,8H,1H2,(H,6,7)(H,9,10)
FormulaC5H7NO4
PubChem ID92230
Molweight145.11
LogP-0.8
Atoms10
Bonds3
H-bond Acceptor4
H-bond Donor3
Chemical Classificationalcohols carboxylic acids amides nitrogen compounds organic acids

mVOC Specific Details


Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
EukaryotaSaccharomyces CerevisiaeNANAHarris et al. 2021
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
EukaryotaSaccharomyces Cerevisiaemalt extract brothHS-SPME with GC-MSno


2-[bis(2-methoxyethyl)amino]ethanol

Compound Details

Synonymous names
SCHEMBL8571
YLPUPVLGIIAANM-UHFFFAOYSA-N
2-[bis(2-methoxyethyl)amino]ethanol
2,2',2''-Nitrilotriethanol, dimethyl ether
Microorganism:

Yes

IUPAC name2-[bis(2-methoxyethyl)amino]ethanol
SMILESCOCCN(CCO)CCOC
InchiInChI=1S/C8H19NO3/c1-11-7-4-9(3-6-10)5-8-12-2/h10H,3-8H2,1-2H3
FormulaC8H19NO3
PubChem ID21652161
Molweight177.24
LogP-0.7
Atoms12
Bonds8
H-bond Acceptor4
H-bond Donor1
Chemical Classificationalcohols amines ethers nitrogen compounds

mVOC Specific Details


Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
EukaryotaSaccharomyces CerevisiaeNANAHarris et al. 2021
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
EukaryotaSaccharomyces Cerevisiaemalt extract brothHS-SPME with GC-MSno


[(2R,3S,5R)-3,5-dihydroxyoxolan-2-yl]methyl Dihydrogen Phosphate

Compound Details

Synonymous names
deoxyribose 5-phosphate
2'-DEOXY-RIBOFURANOSE-5'-MONOPHOSPHATE
2-deoxyribose-5-phosphate
deoxyribose-5-P
2-deoxyribose-5-P
2-deoxy-alpha-D-ribose 5-phosphate
DEOXY-RIBOSE-5P
ABASIC DEOXYRIBOSE
2-deoxy-D-ribose-5-phosphate
SCHEMBL20597055
CHEBI:190741
2-deoxy-alpha-delta-ribose 5-phosphate
2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranose
Q27457178
[(2R,3S,5R)-3,5-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
{[(2R,3S,5R)-3,5-dihydroxyoxolan-2-yl]methoxy}phosphonic acid
Microorganism:

Yes

IUPAC name[(2R,3S,5R)-3,5-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
SMILESC1C(C(OC1O)COP(=O)(O)O)O
InchiInChI=1S/C5H11O7P/c6-3-1-5(7)12-4(3)2-11-13(8,9)10/h3-7H,1-2H2,(H2,8,9,10)/t3-,4+,5+/m0/s1
FormulaC5H11O7P
PubChem ID45934311
Molweight214.11
LogP-2.6
Atoms13
Bonds3
H-bond Acceptor7
H-bond Donor4
Chemical Classificationalcohols phosphorus compounds ethers heterocyclic compounds
CHEBI-ID190741
Supernatural-IDSN0188469-02

mVOC Specific Details


Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaBurkholderia ArborisNANAZhu et al. 2022
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaBurkholderia Arborisnutrient agar (NA) mediumUPLC-QTOF/MSno


Diethyl 2-hydroxy-3-(oxolan-2-yl)butanedioate

Compound Details

Synonymous names
RPFDCMOWEUMRSW-UHFFFAOYSA-N
diethyl 2-hydroxy-3-(tetrahydrofuran-2-yl)succinate
Microorganism:

Yes

IUPAC namediethyl 2-hydroxy-3-(oxolan-2-yl)butanedioate
SMILESCCOC(=O)C(C1CCCO1)C(C(=O)OCC)O
InchiInChI=1S/C12H20O6/c1-3-16-11(14)9(8-6-5-7-18-8)10(13)12(15)17-4-2/h8-10,13H,3-7H2,1-2H3
FormulaC12H20O6
PubChem ID12045460
Molweight260.28
LogP0.5
Atoms18
Bonds8
H-bond Acceptor6
H-bond Donor1
Chemical Classificationalcohols esters heterocyclic compounds ethers

mVOC Specific Details


Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
EukaryotaSaccharomyces CerevisiaeNANAHarris et al. 2021
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
EukaryotaSaccharomyces Cerevisiaemalt extract brothHS-SPME with GC-MSno


(1S,2R,5S,6R)-3-methyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol

Compound Details

Synonymous names
Theobroxide
(1S,2R,5S,6R)-3-methyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol
Microorganism:

No

IUPAC name(1S,2R,5S,6R)-3-methyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol
SMILESCC1=CC(C2C(C1O)O2)O
InchiInChI=1S/C7H10O3/c1-3-2-4(8)6-7(10-6)5(3)9/h2,4-9H,1H3/t4-,5+,6+,7-/m0/s1
FormulaC7H10O3
PubChem ID10898814
Molweight142.15
LogP-1.2
Atoms10
Bonds0
H-bond Acceptor3
H-bond Donor2
Chemical Classificationalcohols diols epoxides ethers heterocyclic compounds
Supernatural-IDSN0266029-01

mVOC Specific Details


Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
EukaryotaLasiodiplodia Theobromaeisolate from disease coconuts in thirty districts of Tamil Nadu, indiaSudha et al. 2021
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
EukaryotaLasiodiplodia Theobromaepotato agar mediaSPME/GC-MSno


Ethane-1,2-diol

Compound Details

Synonymous names
ETHYLENE GLYCOL
Ethane-1,2-diol
1,2-ethanediol
107-21-1
glycol
monoethylene glycol
1,2-Dihydroxyethane
2-hydroxyethanol
Glycol alcohol
Ethylene alcohol
Macrogol
Fridex
Tescol
Ethylene dihydrate
Norkool
Macrogol 400 BPC
Dowtherm SR 1
Zerex
Ucar 17
Lutrol-9
ethanediol
ethyleneglycol
Aethylenglykol
Glycol, ethylene-
1,2-Ethandiol
1,2-ethylene glycol
Caswell No. 441
146AR
NSC 93876
Athylenglykol
CCRIS 3744
ethylen glycol
DTXSID8020597
HSDB 5012
M.e.g.
NCI-C00920
UNII-FC72KVT52F
EINECS 203-473-3
FC72KVT52F
Lutrol 9
MFCD00002885
EPA Pesticide Chemical Code 042203
NANOSILVER+EG
PEG
CHEBI:30742
AI3-03050
HOCH2CH2OH
NSC-93876
LOWENOL T-163A
DTXCID40597
37225-26-6
EC 203-473-3
ETHYLENE GLYCOL (II)
ETHYLENE GLYCOL [II]
ETHYLENE GLYCOL (MART.)
ETHYLENE GLYCOL [MART.]
Ethylenglycol
Aethylenglykol [German]
ethylene-glycol
2 Hydroxyethanol
Glycol, Ethylene
PEG 1000
CAS-107-21-1
GLYCEROL IMPURITY B (EP IMPURITY)
GLYCEROL IMPURITY B [EP IMPURITY]
Macrogol 400
Glycol, Monoethylene
Dowtherm 4000
1,2-dihydroxy ethane
WLN: Q2Q
ethyleneglycole
ehtylene glycol
etylene glycol
2-ethanediol
Ilexan E
4-vinyl cathecol
MEG 100
Solbanon (TN)
1,2-ethane diol
1,2-ethane-diol
ethane-1.2-diol
GXT
Hydroxyethyl Salicylate Imp. B (EP); Ethylene Glycol; Propan-1,2-diol; Glycerol Impurity B; Hydroxyethyl Salicylate Impurity B
1,2-ethyleneglycol
ethan-1,2-diol
mono-ethylene glycol
Ethane-1,2-diol (Ethylene Glycol)
Mono Ethylene Glycol
1,2-ethylene-glycol
Lutrol E (TN)
YLENE GLYCOL
1,2-Ethylene Glycol (Ethylene Glycol)
Kollisolv PEG 300
DuPont Zonyl FSO Fluorinated Surfactants
Ethylene glycol, aerosol
GLYCOL [INCI]
Macrogol 400 (TN)
Ethylene glycol 1000 microg/mL in Methanol
Ethyleneglycol, ReagentPlus
Macrogol 1500 (TN)
Macrogol 4000 (TN)
Macrogol 6000 (TN)
Macrogol ointment (JP17)
HO-CH2-CH2-OH
HO(CH2)2OH
NCIOpen2_001979
NCIOpen2_002019
NCIOpen2_002100
Macrogol 400 (JP17)
ETHYLENE GLYCOL [MI]
MLS002454404
BIDD:ER0283
Macrogol 1500 (JP17)
Macrogol 4000 (JP17)
Macrogol 6000 (JP17)
Poly(ethylene Glycol) ~200
Poly(ethylene Glycol) ~400
Poly(ethylene Glycol) ~600
ETHYLENE GLYCOL [HSDB]
CHEMBL457299
Poly(ethylene Glycol) ~1000
Poly(ethylene Glycol) ~2000
Poly(ethylene Glycol) ~4000
Poly(ethylene Glycol) ~6000
Poly(ethylene Glycol) ~9000
Ethylene glycol, AR, >=99%
Ethylene glycol, LR, >=99%
Macrogol 20000 (JP17)
CHEBI:46793
ETHYLENE GLYCOL [USP-RS]
ETHYLENE GLYCOL [WHO-DD]
PEG1000
Poly(ethylene Glycol) ~20000
HMS2267F07
Ethylene glycol, p.a., 99.5%
Poly(ethylene Glycol) ~30,000
Poly(ethylene Glycol) ~40,000
1,2-ETHANEDIOL (GLYCOL)
AMY22336
Ethylene Glycol Blank Standard in Multi-grade Diesel Engine Oil
NSC32853
NSC32854
NSC57859
NSC93876
PEG 3600
PEG-1000
STR01171
Ethylene glycol, analytical standard
Tox21_202038
Tox21_300637
Ethylene glycol, anhydrous, 99.8%
NSC-32853
NSC-32854
NSC-57859
NSC152324
NSC152325
NSC155081
STL264188
100 microg/g Ethylene Glycol Standard in Multi-grade Diesel Engine Oil
1000 microg/g Ethylene Glycol Standard in Multi-grade Diesel Engine Oil
2000 microg/g Ethylene Glycol Standard in Multi-grade Diesel Engine Oil
500 microg/g Ethylene Glycol Standard in Multi-grade Diesel Engine Oil
AKOS000119039
MCULE-6366313128
NSC-152324
NSC-152325
NSC-155081
USEPA/OPP Pesticide Code: 042203
NCGC00091510-01
NCGC00091510-02
NCGC00091510-03
NCGC00254292-01
NCGC00259587-01
BP-13454
BP-31056
SMR001262244
Ethylene glycol, ReagentPlus(R), >=99%
>99% (GC)
DuPont Zonyl FSE Fluorinated Surfactants
Residual Solvent Class 2 - Ethylene Glycol
E0105
Ethylene glycol, puriss., >=99.5% (GC)
NS00003552
1,2-Ethane-1,1,2,2-d4-diol-d2(9ci)
EN300-19312
Ethylene glycol, BioUltra, >=99.5% (GC)
Ethylene glycol, SAJ first grade, >=99.0%
C01380
D03370
D06418
D06419
D06420
D06421
D06422
D06423
Ethylene glycol, JIS special grade, >=99.5%
Ethylene glycol, anhydrous, ZerO2(TM), 99.8%
Ethylene glycol, Vetec(TM) reagent grade, 98%
A851234
Ethylene glycol, spectrophotometric grade, >=99%
Q194207
InChI=1/C2H6O2/c3-1-2-4/h3-4H,1-2H
J-001731
F0001-0142
004143F9-240E-472F-9D5A-B1B13BBA2A18
Ethylene glycol, United States Pharmacopeia (USP) Reference Standard
600 microg/g Ethylene Glycol QC Check Standard in Multi-grade Diesel Engine Oil
Ethylene glycol, Pharmaceutical Secondary Standard; Certified Reference Material
ethylene glycol;1,2-ethanediol;ethane-1,2-diol;glycolethylene glycol;ethanediol;ethylene glycol 1,2-ethanediol ethane-1,2-diol glycolethylene glycol ethanediol
Residual Solvent Class 2 - Ethylene Glycol, United States Pharmacopeia (USP) Reference Standard
Microorganism:

Yes

IUPAC nameethane-1,2-diol
SMILESC(CO)O
InchiInChI=1S/C2H6O2/c3-1-2-4/h3-4H,1-2H2
FormulaC2H6O2
PubChem ID174
Molweight62.07
LogP-1.4
Atoms4
Bonds1
H-bond Acceptor2
H-bond Donor2
Chemical Classificationalcohols glycols diols
CHEBI-ID30742
Supernatural-IDSN0218564

mVOC Specific Details

Boiling Point
DegreeReference
197.3 °C peer reviewed
Volatilization
The Henry's Law constant for ethylene glycol is 6.00X10-8 atm-cu m/mole(1). This Henry's Law constant indicates that ethylene glycol is expected to be essentially nonvolatile from water surfaces(2). Ethylene glycol's Henry's Law constant indicates that volatilization from moist soil surfaces is not expected(SRC). Ethylene glycol is not expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 0.0878 mm Hg at 25 °C(3).
Soil Adsorption
The Koc of ethylene glycol is estimated as 0.2(SRC), using a log Kow of -1.36(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that ethylene glycol is expected to have very high mobility in soil(SRC). Percent adsorption to 4 soils (two clay and two sandy clay soils) ranged from 0-0.5% indicating that this compound is not readily adsorbed to these soils and should have high mobility(4). Desorption was almost complete at the end of a 4 hour experiment using the same soils and a montmorillonite sample(4). Leaching experiments with undisturbed soil cores of sandy till showed that 14C-labelled ethylene glycol closely followed the movement of water when chloride was used as a tracer; no adsorption was observed for this compound onto subhorizons of sandy till, clayey till, and melt water sand(5).
Massbank-Links

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaPseudomonas AeruginosaNANAZhu et al. 2010
ProkaryotaStaphylococcus AureusNANAZhu et al. 2010
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaPseudomonas AeruginosaTSBSESI-MSno
ProkaryotaStaphylococcus AureusTSBSESI-MSno


(2S,3R)-2-ethyl-3-(hydroxymethyl)-4-(3-methylimidazol-4-yl)butanoic Acid

Compound Details

Synonymous names
Pilocarpic acid
28406-15-7
978XN1E1ZN
(2S,3R)-2-ethyl-3-(hydroxymethyl)-4-(3-methylimidazol-4-yl)butanoic acid
UNII-978XN1E1ZN
Pilocarpinsaure
(2R,3R)-2-ethyl-3-(hydroxymethyl)-4-(3-methyl-4-imidazolyl)butanoic acid
1,2-SECOPILOCARPIN-2-OIC ACID
PILOCARPINE NITRATE IMPURITY B [EP IMPURITY]
Q27271985
PILOCARPINE HYDROCHLORIDE IMPURITY B [EP IMPURITY]
PILOCARPINE HYDROCHLORIDE IMPURITY PILOCARPIC ACID [USP IMPURITY]
(2S,3R)-2-ETHYL-3-(HYDROXYMETHYL)-4-(1-METHYL-1H-IMIDAZOL-5-YL)BUTANOIC ACID
(2S,3R)-2-Ethyl-4-hydroxy-3-((1-methyl-1H-imidazol-5-yl)methyl)butanoic acid
1H-Imidazole-5-butanoic acid, alpha-ethyl-beta-(hydroxymethyl)-1-methyl-, (alphaS,betaR)-
1H-Imidazole-5-butanoic acid, alpha-ethyl-beta-(hydroxymethyl)-1-methyl-, (S-(R*,S*))-
1H-IMIDAZOLE-5-BUTANOIC ACID, .ALPHA.-ETHYL-.BETA.-(HYDROXYMETHYL)-1-METHYL-, (.ALPHA.S,.BETA.R)-
1H-IMIDAZOLE-5-BUTANOIC ACID, .ALPHA.-ETHYL-.BETA.-(HYDROXYMETHYL)-1-METHYL-, (S-(R*,S*))-
Microorganism:

Yes

IUPAC name(2S,3R)-2-ethyl-3-(hydroxymethyl)-4-(3-methylimidazol-4-yl)butanoic acid
SMILESCCC(C(CC1=CN=CN1C)CO)C(=O)O
InchiInChI=1S/C11H18N2O3/c1-3-10(11(15)16)8(6-14)4-9-5-12-7-13(9)2/h5,7-8,10,14H,3-4,6H2,1-2H3,(H,15,16)/t8-,10-/m0/s1
FormulaC11H18N2O3
PubChem ID182186
Molweight226.27
LogP0
Atoms16
Bonds6
H-bond Acceptor4
H-bond Donor2
Chemical Classificationalcohols heterocyclic compounds organic acids nitrogen compounds aromatic compounds carboxylic acids imidazoles

mVOC Specific Details


Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaStreptomyces ThermocarboxydusNANAPassari et al. 2019
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaStreptomyces Thermocarboxydusactinomycetes isolation agar (AIA)GC-MSno


Benzene;ethanol

Compound Details

Synonymous names
benzene ethanol
ethanol benzene
ethanol-benzene
benzene EtOH
SCHEMBL137177
WVHBHPATSLQXGC-UHFFFAOYSA-N
Microorganism:

Yes

IUPAC namebenzene;ethanol
SMILESCCO.C1=CC=CC=C1
InchiInChI=1S/C6H6.C2H6O/c1-2-4-6-5-3-1;1-2-3/h1-6H;3H,2H2,1H3
FormulaC8H12O
PubChem ID21965192
Molweight124.18
LogP0
Atoms9
Bonds0
H-bond Acceptor1
H-bond Donor1
Chemical Classificationalcohols benzenoids aromatic compounds

mVOC Specific Details


Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaBacillus Mycoidesstimulate growth of Solanum tuberosumisolate from Irish potato soilsHeenan-Daly et al. 2021
ProkaryotaBacillus Simplexn/aNAGu et al. 2007
ProkaryotaBacillus Subtilisn/aNAGu et al. 2007
ProkaryotaBacillus Weihenstephanensisn/aNAGu et al. 2007
ProkaryotaMicrobacterium Oxydansn/aNAGu et al. 2007
ProkaryotaStenotrophomonas Maltophilian/aNAGu et al. 2007
ProkaryotaStreptomyces Lateritiusn/aNAGu et al. 2007
ProkaryotaSerratia Marcescensn/aNAGu et al. 2007
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaBacillus MycoidesMR-VP (Methyl Red-Vogos Proskeur) mediaSPME/GC-MSno
ProkaryotaBacillus Simplexn/an/ano
ProkaryotaBacillus Subtilisn/an/ano
ProkaryotaBacillus Weihenstephanensisn/an/ano
ProkaryotaMicrobacterium Oxydansn/an/ano
ProkaryotaStenotrophomonas Maltophilian/an/ano
ProkaryotaStreptomyces Lateritiusn/an/ano
ProkaryotaSerratia Marcescensn/an/ano


1-phenylpropane-1,2-diol

Compound Details

Synonymous names
1-Phenylpropane-1,2-diol
1855-09-0
1,2-Propanediol, 1-phenyl-
1,2-Dihydroxy-1-phenylpropane
1-PHENYL-1,2-PROPANEDIOL
EINECS 217-452-1
(RS,RS)-2-Methyl-1-phenyl-1,2-ethanediol
1-phenyl-1,2-propane diol
SCHEMBL25159
DTXSID10883760
CHEBI:224860
DB-225879
NS00047065
Microorganism:

Yes

IUPAC name1-phenylpropane-1,2-diol
SMILESCC(C(C1=CC=CC=C1)O)O
InchiInChI=1S/C9H12O2/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7,9-11H,1H3
FormulaC9H12O2
PubChem ID15825
Molweight152.19
LogP1.1
Atoms11
Bonds2
H-bond Acceptor2
H-bond Donor2
Chemical Classificationalcohols benzenoids diols aromatic alcohols aromatic compounds
CHEBI-ID224860
Supernatural-IDSN0239643

mVOC Specific Details


Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
EukaryotaSaccharomyces CerevisiaeNANAHarris et al. 2021
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
EukaryotaSaccharomyces Cerevisiaemalt extract brothHS-SPME with GC-MSno


(2S,4S,5R,6R)-3,8,9-trioxatricyclo[4.2.1.02,4]nonan-5-ol

Compound Details

Synonymous names
2,3-Anhydro-d-mannosan
SCHEMBL9096793
RXDFVNWKKAAOSK-QTVWNMPRSA-N
Microorganism:

Yes

IUPAC name(2S,4S,5R,6R)-3,8,9-trioxatricyclo[4.2.1.02,4]nonan-5-ol
SMILESC1C2C(C3C(O3)C(O1)O2)O
InchiInChI=1S/C6H8O4/c7-3-2-1-8-6(9-2)5-4(3)10-5/h2-7H,1H2/t2-,3-,4+,5+,6?/m1/s1
FormulaC6H8O4
PubChem ID88413508
Molweight144.12
LogP-1.2
Atoms10
Bonds0
H-bond Acceptor4
H-bond Donor1
Chemical Classificationalcohols epoxides heterocyclic compounds ethers

mVOC Specific Details


Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
EukaryotaSaccharomyces CerevisiaeNANAHarris et al. 2021
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
EukaryotaSaccharomyces Cerevisiaemalt extract brothHS-SPME with GC-MSno


4,4,7a-trimethyl-6,7-dihydro-5H-1-benzofuran-2-one

Mass-Spectra

Compound Details

Synonymous names
15356-74-8
DIHYDROACTINIDIOLIDE
4,4,7a-Trimethyl-5,6,7,7a-tetrahydrobenzofuran-2(4H)-one
17092-92-1
(2,6,6-Trimethyl-2-hydroxycyclohexylidene)acetic acid lactone
(+/-)-dihydroactinidiolide
2(4H)-Benzofuranone, 5,6,7,7a-tetrahydro-4,4,7a-trimethyl-
4,4,7a-trimethyl-6,7-dihydro-5H-1-benzofuran-2-one
5,6,7,7a-Tetrahydro-4,4,7a-trimethyl-2(4H)-benzofuranone
BH8469LVA9
MFCD06409997
Dihydroactinolide
( inverted exclamation markA)-Dihydroactinidiolide
4,4,7a-Trimethyl-5,6,7,7a-tetrahydro-4H-Benzofuran-2-one
4,5,7,7a-Tetrahydro-4,4,7a-trimethyl-2(6H)benzofuranone
4,4,7a-trimethyl-2,4,5,6,7,7a-hexahydro-1-benzofuran-2-one
Dihydroactindiolide
UNII-BH8469LVA9
EINECS 239-390-4
( inverted exclamation markA)dihydro actinidiolide
SCHEMBL3503557
CHEMBL2271411
FEMA NO. 4020
DIHYDROACTINIDIOLIDE [MI]
DTXSID00864588
CHEBI:176780
5,6,7,7a-Tetrahydro-4,4,7a-trimethylbenzofuran-2(4H)-one
2-Hydroxy-2,6,6-trimethylcyclohexylideneacetic acid gamma-lactone
BDBM50595063
NSC357087
AKOS015902000
CS-W022041
DIHYDROACTINIDIOLIDE, (+/-)-
FS-3501
HY-W041301
SY113388
NS00051943
4,4,7a-trimethyl-6,7-dihydro-5H-1-benzouran-2-one
Q27274663
2(4H)-Benzofuranone,6,7,7a-tetrahydro-4,4,7a-trimethyl-
2-Hydroxy-2,6,6-trimethylcyclohexylidene-1-acetic acid lactone
2(4H)-Benzofuranone,6,7,7a-tetrahydro-4,4,7a-trimethyl-, (R)-
2(4H)-Benzofuranone,6,7,7a-tetrahydro-4,4,7a-trimethyl-, (S)-
4,4,7a-Trimethyl-5,6,7,7a-tetrahydro-1-benzofuran-2(4H)-one #
(2,6,6-TRIMETHYL-2-HYDROXYCYCLOHEXYLIDENE)ACETIC ACID .GAMMA.-LACTONE
(+/-)-(2,6,6,-TRIMETHYL-2-HYDROXYCYCLOHEXYLIDENE)ACETIC ACID .GAMMA.-LACTONE [FHFI]
4 pound not4 pound not7a-Trimethyl-5 pound not6 pound not7 pound not7a-tetrahydrobenzofuran-2(4H)-one
Microorganism:

Yes

IUPAC name4,4,7a-trimethyl-6,7-dihydro-5H-1-benzofuran-2-one
SMILESCC1(CCCC2(C1=CC(=O)O2)C)C
InchiInChI=1S/C11H16O2/c1-10(2)5-4-6-11(3)8(10)7-9(12)13-11/h7H,4-6H2,1-3H3
FormulaC11H16O2
PubChem ID27209
Molweight180.24
LogP2.2
Atoms13
Bonds0
H-bond Acceptor2
H-bond Donor0
Chemical Classificationalcohols lactones heterocyclic compounds esters
CHEBI-ID176780
Supernatural-IDSN0149480

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaLentilactobacillus BuchneriNANASquara et al. 2022
ProkaryotaLacticaseibacillus ParacaseiNANASquara et al. 2022
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaLentilactobacillus Buchnerimaize silageHS-SPME coupled with GC-TOF MSno
ProkaryotaLacticaseibacillus Paracaseimaize silageHS-SPME coupled with GC-TOF MSno


4-hydroxy-6-pentyloxan-2-one

Compound Details

Synonymous names
Compound NP-011223
SCHEMBL9420002
(+)-3-hydroxydecano-5-lactone
WPOYJLMQCBFDQM-UHFFFAOYSA-N
AKOS040739176
MCULE-6406474540
4-hydroxy-6-pentyl-tetrahydropyran-2-one
4-Hydroxy-6-pentyltetrahydro-2H-pyran-2-one #
2H-Pyran-2-one, tetrahydro-4-hydroxy-6-pentyl-
Microorganism:

Yes

IUPAC name4-hydroxy-6-pentyloxan-2-one
SMILESCCCCCC1CC(CC(=O)O1)O
InchiInChI=1S/C10H18O3/c1-2-3-4-5-9-6-8(11)7-10(12)13-9/h8-9,11H,2-7H2,1H3
FormulaC10H18O3
PubChem ID538589
Molweight186.25
LogP2
Atoms13
Bonds4
H-bond Acceptor3
H-bond Donor1
Chemical Classificationalcohols lactones esters heterocyclic compounds
Supernatural-IDSN0416598

mVOC Specific Details


Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
EukaryotaPichia FermentansNANAMozūraitis et al. 2022
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
EukaryotaPichia FermentansYPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar)SPME-GC-MSno


(1R,2S)-1-hydroxypentane-1,2,5-tricarboxylic Acid

Compound Details

Synonymous names
(-)-threo-isodihomocitric acid
(1R,2S)-1-hydroxypentane-1,2,5-tricarboxylic acid
(2R,3S)-isodihomocitric acid
CHEBI:72713
(-)-threo-iso(homo)2citric acid
(2R,3S)-iso(homo)2citric acid
(-)-threo-1-hydroxy-1,2,5-pentanetricarboxylic acid
threo-(Homo)2-isocitrate
CHEMBL225984
(-)-threo-Iso(homo)2-citrate
SCHEMBL23398226
1-Hydroxypentane-1,2,5-tricarboxylate
Q27140096
Microorganism:

Yes

IUPAC name(1R,2S)-1-hydroxypentane-1,2,5-tricarboxylic acid
SMILESC(CC(C(C(=O)O)O)C(=O)O)CC(=O)O
InchiInChI=1S/C8H12O7/c9-5(10)3-1-2-4(7(12)13)6(11)8(14)15/h4,6,11H,1-3H2,(H,9,10)(H,12,13)(H,14,15)/t4-,6+/m0/s1
FormulaC8H12O7
PubChem ID24892803
Molweight220.18
LogP-1.1
Atoms15
Bonds7
H-bond Acceptor7
H-bond Donor4
Chemical Classificationalcohols acids carboxylic acids organic acids
CHEBI-ID72713

mVOC Specific Details


Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaStenotrophomonas MaltophiliaNANAKaeslin et al. 2021
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaStenotrophomonas MaltophiliaBHISESI-MSno


(2Z,4E)-2-hydroxyhexa-2,4-dienoic Acid

Compound Details

Synonymous names
oxypentadienecarboxylic acid
SCHEMBL3485854
Microorganism:

Yes

IUPAC name(2Z,4E)-2-hydroxyhexa-2,4-dienoic acid
SMILESCC=CC=C(C(=O)O)O
InchiInChI=1S/C6H8O3/c1-2-3-4-5(7)6(8)9/h2-4,7H,1H3,(H,8,9)/b3-2+,5-4-
FormulaC6H8O3
PubChem ID6384424
Molweight128.13
LogP1.1
Atoms9
Bonds2
H-bond Acceptor3
H-bond Donor2
Chemical Classificationalcohols acids carboxylic acids organic acids

mVOC Specific Details


Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaStaphylococcus AureusNANAKaeslin et al. 2021
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaStaphylococcus AureusBHISESI-MSno


3-hydroxypentadecanoic Acid

Compound Details

Synonymous names
3-hydroxypentadecanoic acid
32602-70-3
3-hydroxy-pentadecanoic acid
Pentadecanoic acid, 3-hydroxy-
(+/-)-3-hydroxypentadecanoic acid
rac-3-Hydroxypentadecanoic Acid
SCHEMBL311217
DTXSID70954329
ATMSEJBABXCWDW-UHFFFAOYSA-N
CHEBI:176993
LMFA01050183
MFCD00210306
AKOS027383861
15:0(3-OH)
Microorganism:

Yes

IUPAC name3-hydroxypentadecanoic acid
SMILESCCCCCCCCCCCCC(CC(=O)O)O
InchiInChI=1S/C15H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-14(16)13-15(17)18/h14,16H,2-13H2,1H3,(H,17,18)
FormulaC15H30O3
PubChem ID182089
Molweight258.4
LogP5.2
Atoms18
Bonds13
H-bond Acceptor3
H-bond Donor2
Chemical Classificationalcohols acids carboxylic acids organic acids
CHEBI-ID176993
Supernatural-IDSN0015008

mVOC Specific Details


Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaPrevotella Buccaen/aNABrondz and Olsen 1991
ProkaryotaPrevotella Orisn/aNABrondz and Olsen 1991
ProkaryotaPrevotella Oralisn/aNABrondz and Olsen 1991
ProkaryotaPrevotella Disiensn/aNABrondz and Olsen 1991
ProkaryotaPrevotella Heparinolyticusn/aNABrondz and Olsen 1991
ProkaryotaPorphyromonas Endodontalisn/aNABrondz and Olsen 1991
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaPrevotella Buccaen/an/ano
ProkaryotaPrevotella Orisn/an/ano
ProkaryotaPrevotella Oralisn/an/ano
ProkaryotaPrevotella Disiensn/an/ano
ProkaryotaPrevotella Heparinolyticusn/an/ano
ProkaryotaPorphyromonas Endodontalisn/an/ano


(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic Acid

Compound Details

Synonymous names
gluconic acid
D-gluconic acid
526-95-4
dextronic acid
maltonic acid
Glycogenic acid
(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid
Glosanto
Pentahydroxycaproic acid
gluconate
Gluconic acid, D-
D-Gluco-hexonic acid
Glyconic acid
Gluconic acid (VAN)
133-42-6
HSDB 487
D-Gluconsaeure
D-Glukonsaeure
BRN 1726055
EINECS 208-401-4
UNII-R4R8J0Q44B
NSC 77381
R4R8J0Q44B
DTXSID8027169
CHEBI:33198
2,3,4,5,6-Pentahydroxyhexanoic acid
GLUCONAL GA-50
Hexonic acid
DTXCID307169
INS NO.574
DTXSID8042000
INS-574
EC 208-401-4
4-03-00-01255 (Beilstein Handbook Reference)
Dextronate
Glycogenate
Glyconate
Maltonate
NSC-77381
157663-13-3
E-574
124423-64-9
GCO
GLUCONIC ACID (MART.)
GLUCONIC ACID [MART.]
AMMONIUM GLUCONATE
2,3,4,5,6-pentahydroxyhexanoate
19222-41-4
NSC77381
sodium-gluconate
ketogluconic acid
D-?Gluconic acid
Pentahydroxycaproate
SCHEMBL971
bmse000084
GLUCONIC ACID [MI]
Pesticide Code: 000104
GLUCONIC ACID [HSDB]
GLUCONIC ACID [INCI]
GLUCONIC ACID [VANDF]
CHEMBL464345
D-Gluconic acid 50% in water
GLUCONIC ACID [WHO-DD]
CHEBI:24266
DTXCID201012074
D-Gluconic Acid (50% in Water)
GluconicAcid(containsGluconolactone)
HY-Y0569
2,3,4,5,6-pentahydroxy-hexanoate
Tox21_202745
MFCD00004240
s3595
2,3,4,5,6-Pentahydroxycaproic acid
AKOS015895892
DB13180
2,3,4,5,6-pentahydroxy-hexanoic acid
GLUCONIC ACID (50% IN WATER)
NCGC00260293-01
CAS-526-95-4
E574
CS-0015343
G0036
NS00008847
2,3,4,5,6-Pentahydroxycaproic acid solution
C00257
D70789
EN300-7392806
Q407569
W-109086
6E52B5FC-5676-4139-977A-4D643EDDB159
Microorganism:

Yes

IUPAC name(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid
SMILESC(C(C(C(C(C(=O)O)O)O)O)O)O
InchiInChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3-,4+,5-/m1/s1
FormulaC6H12O7
PubChem ID10690
Molweight196.16
LogP-3.4
Atoms13
Bonds5
H-bond Acceptor7
H-bond Donor6
Chemical Classificationalcohols acids carboxylic acids organic acids
CHEBI-ID33198
Supernatural-IDSN0324550-09

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaPseudomonas FluorescensAntifungal activity (biocontrol agent of take-all disease on wheat roots)NAKaur et al. 2006
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaPseudomonas FluorescensPotato dextrose agarSolvant extraction, purification by Column chromatography, and identification by NMR and mass spectroscopicno


Octadeca-9,12-dienoic Acid

Compound Details

Synonymous names
9,12-Octadecadienoic acid
2197-37-7
octadeca-9,12-dienoic acid
grape seed oils
alpha-Linoleic acid
85594-37-2
cis-9-cis-12-Octadecadienoic acid
9,12-octadecadienic acid
CBiol_001994
KBioGR_000094
KBioSS_000094
DTXSID2075059
KBio2_000094
KBio2_002662
KBio2_005230
KBio3_000187
KBio3_000188
Bio1_000280
Bio1_000769
Bio1_001258
Bio2_000094
Bio2_000574
8024-22-4
9(E),12(Z)-Octadecadienoic acid
9(Z),12(E)-Octadecadienoic acid
AKOS030228545
MCULE-4653646367
SY011113
DB-053596
Q27163939
Microorganism:

Yes

IUPAC nameoctadeca-9,12-dienoic acid
SMILESCCCCCC=CCC=CCCCCCCCC(=O)O
InchiInChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)
FormulaC18H32O2
PubChem ID3931
Molweight280.4
LogP6.8
Atoms20
Bonds14
H-bond Acceptor2
H-bond Donor1
Chemical Classificationalcohols acids carboxylic acids organic acids
CHEBI-ID92157
Supernatural-IDSN0278401

Species emitting the compound
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaSerratia Sp.nutrient agar (NA)GC–MSno
ProkaryotaEnterobacter Sp.nutrient agar (NA)GC–MSno
ProkaryotaPantoea Sp.nutrient agar (NA)GC–MSno
ProkaryotaBacillus Toyonensisbacteriological agar (BA, 15 g/L), gelatin peptone (GP, 5 g/L), and meat extract (ME, 3 g/L)GC–MSno
ProkaryotaBacillus Acidiproducensbacteriological agar (BA, 15 g/L), gelatin peptone (GP, 5 g/L), and meat extract (ME, 3 g/L)GC–MSno
ProkaryotaBacillus Cereusbacteriological agar (BA, 15 g/L), gelatin peptone (GP, 5 g/L), and meat extract (ME, 3 g/L)GC–MSno
ProkaryotaBacillus Safensisbacteriological agar (BA, 15 g/L), gelatin peptone (GP, 5 g/L), and meat extract (ME, 3 g/L)GC–MSno


2-hydroxy-2-propan-2-ylbutanedioic Acid

Compound Details

Synonymous names
2-Isopropylmalic acid
3237-44-3
2-hydroxy-2-isopropylsuccinic acid
alpha-isopropylmalate
alpha-isopropylmalic acid
2-hydroxy-2-propan-2-ylbutanedioic acid
3-carboxy-3-hydroxyisocaproic acid
2-Hydroxy-2-(1-methylethyl)butanedioic acid
2-hydroxy-2-(propan-2-yl)butanedioic acid
A7T9UY4KVU
Malic acid, 2-isopropyl-
butanedioic acid, 2-hydroxy-2-(1-methylethyl)
3-hydroxy-4-methyl-3-carboxypentanoate
2-isopropylmalate
3-carboxy-3-hydroxy-4-methylpentanoate
alpha-IPM
2-HYDROXY-2-ISOPROPYLSUCCINICACID
UNII-A7T9UY4KVU
bmse000982
bmse001025
SCHEMBL59972
2-Isopropylmalic acid, 98%
.ALPHA.-ISOPROPYLMALATE
CHEBI:28635
DTXSID70863129
DTXSID201021196
HY-N9960
AKOS030570175
SB84200
beta-hydroxy-beta-carboxy-isocaproic acid
AS-81339
3-carboxy-3-hydroxy-4-methylpentanoic acid
CS-0226996
NS00014675
F83120
Butanedioic acid, 2-hydroxy-2-(1-methylethyl)-
J-018719
Q15426256
CD7B7575-5C65-4347-9BAC-D899775FC34D
Microorganism:

Yes

IUPAC name2-hydroxy-2-propan-2-ylbutanedioic acid
SMILESCC(C)C(CC(=O)O)(C(=O)O)O
InchiInChI=1S/C7H12O5/c1-4(2)7(12,6(10)11)3-5(8)9/h4,12H,3H2,1-2H3,(H,8,9)(H,10,11)
FormulaC7H12O5
PubChem ID77
Molweight176.17
LogP-0.2
Atoms12
Bonds4
H-bond Acceptor5
H-bond Donor3
Chemical Classificationalcohols acids carboxylic acids organic acids
CHEBI-ID35128
Supernatural-IDSN0026708

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaBacteroides ThetaiotaomicronNANABryant et al. 2017
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaBacteroides ThetaiotaomicronBrain Heart Infusion medium with 0.001% heminRP/UPLC-MS/MS (ESI+) (-ESI)no


2-phenoxyethanol

Compound Details

Synonymous names
2-PHENOXYETHANOL
Phenoxyethanol
122-99-6
Ethylene glycol monophenyl ether
Phenyl cellosolve
Phenoxethol
Phenoxytol
Ethanol, 2-phenoxy-
2-Phenoxyethan-1-Ol
Ethylene glycol phenyl ether
1-Hydroxy-2-phenoxyethane
Phenoxetol
Phenoxyethyl alcohol
Rose ether
Phenylmonoglycol ether
Arosol
Fenyl-cellosolve
2-Fenoxyethanol
Dowanol EP
2-Phenoxyethyl alcohol
Glycol monophenyl ether
2-Hydroxyethyl phenyl ether
Fenylcelosolv
Phenylglycol
Dowanol EPH
2-Phenoxy-ethanol
Emery 6705
Emeressence 1160
EGMPE
NSC 1864
beta-Hydroxyethyl phenyl ether
Plastiazan-41
NSC-1864
MFCD00002857
PHE-G
.beta.-Hydroxyethyl phenyl ether
HSDB 5595
UNII-HIE492ZZ3T
9004-78-8
EINECS 204-589-7
HIE492ZZ3T
BRN 1364011
CCRIS 9481
Phenoxyethanol [NF]
Ethylene glycol-monophenyl ether
AI3-00752()C
DTXSID9021976
CHEBI:64275
PHE-S
.beta.-Phenoxyethyl alcohol
2-Phenoxyethyl--d4 Alcohol
DTXCID401976
FEMA NO. 4620
NSC1864
EC 204-589-7
4-06-00-00571 (Beilstein Handbook Reference)
Phenoxyethanol (NF)
NCGC00090731-01
NCGC00090731-05
PHENOXYETHANOL (II)
PHENOXYETHANOL [II]
PHG
PHENOXYETHANOL (MART.)
PHENOXYETHANOL [MART.]
PHENOXYETHANOL (USP-RS)
PHENOXYETHANOL [USP-RS]
Fenylcelosolv [Czech]
2-Fenoxyethanol [Czech]
Fenyl-cellosolve [Czech]
PHENOXYETHANOL (EP MONOGRAPH)
PHENOXYETHANOL [EP MONOGRAPH]
Plastiazan-41 [Russian]
beta-Phenoxyethanol
CAS-122-99-6
.beta.-Phenoxyethanol
phenylcellosolve
Phenoxyethanolum
Dalpad A
2-phenyloxyethanol
Newpol EFP
2-phenoxy ethanol
2-(phenoxy)ethanol
2-phenoxy-1-ethanol
CPAP WIPES
VAXOL PURI
beta-phenoxyethylalcohol
starbld0047047
2-Phenoxyethanol, 9CI
2-Phenoxyethanol, 99%
WLN: Q2OR
SCHEMBL15708
2-Phenoxyethanol, >=99%
PHENOXYETHANOL [HSDB]
PHENOXYETHANOL [INCI]
MLS002174254
ethyleneglycol monophenyl ether
Euxyl K 400 (Salt/Mix)
2-PHENOXYETHANOL [MI]
Fungal Terminator (veterinary)
PHENOXYETHANOL [WHO-DD]
CHEMBL1229846
AMY9420
HMS2268A20
NSC1864NSC 1864
HY-B1729
STR04582
Tox21_111002
Tox21_113532
Tox21_202111
Tox21_300842
BBL027410
STK802556
2-Phenoxyethanol, analytical standard
Fungal Terminator [veterinary] (TN)
AKOS000118741
Tox21_111002_1
DB11304
MCULE-1828011376
NCGC00090731-02
NCGC00090731-03
NCGC00090731-04
NCGC00090731-06
NCGC00090731-07
NCGC00090731-08
NCGC00254745-01
NCGC00259660-01
56257-90-0
Ethylene glycol monophenyl ether, >=90%
SMR000112131
ETHANOL,2-PHENOXY MFC8 H10 O2
CS-0013737
NS00002984
P0115
P1953
EN300-19339
2-Phenoxyethanol, tested according to Ph.Eur.
D08359
G74506
A805003
Q418038
SR-01000838345
J-510235
SR-01000838345-2
F1905-6997
Z104473570
Ethylene glycol monophenyl ether, SAJ first grade, >=95.0%
Phenoxyethanol, European Pharmacopoeia (EP) Reference Standard
Phenoxyethanol, United States Pharmacopeia (USP) Reference Standard
InChI=1/C8H10O2/c9-6-7-10-8-4-2-1-3-5-8/h1-5,9H,6-7H
2-Phenoxyethanol, Pharmaceutical Secondary Standard; Certified Reference Material
Microorganism:

Yes

IUPAC name2-phenoxyethanol
SMILESC1=CC=C(C=C1)OCCO
InchiInChI=1S/C8H10O2/c9-6-7-10-8-4-2-1-3-5-8/h1-5,9H,6-7H2
FormulaC8H10O2
PubChem ID31236
Molweight138.16
LogP1.2
Atoms10
Bonds3
H-bond Acceptor2
H-bond Donor1
Chemical Classificationaromatic compounds alcohols ethers benzenoids
CHEBI-ID64275
Supernatural-IDSN0301386

mVOC Specific Details

Boiling Point
DegreeReference
245.2 °C peer reviewed
Volatilization
The Henry's Law constant for 2-phenoxyethanol is estimated as 4.9X10-8 atm-cu m/mole(SRC) derived from its vapor pressure, 0.007 mm Hg at 25 °C(1), and water solubility, 2.6X10+4 mg/L(2). This Henry's Law constant indicates that 2-phenoxyethanol is essentially nonvolatile from water surfaces(3). 2-Phenoxyethanol's Henry's Law constant indicates that volatilization from moist soil surfaces is not expected to occur(SRC). 2-Phenoxyethanol is not expected to volatilize from dry soil surfaces(SRC) based upon the vapor pressure of 0.007 mm Hg at 25 °C(3).
Soil Adsorption
Using a structure estimation method based on molecular connectivity indices(1), the Koc of 2-phenoxyethanol can be estimated to be 15(SRC). According to a classification scheme(2), this estimated Koc value suggests that 2-phenoxyethanol is expected to have very high mobility in soil.
Massbank-Links

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaLentilactobacillus BuchneriNANASquara et al. 2022
ProkaryotaLacticaseibacillus ParacaseiNANASquara et al. 2022
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaLentilactobacillus Buchnerimaize silageHS-SPME coupled with GC-TOF MSno
ProkaryotaLacticaseibacillus Paracaseimaize silageHS-SPME coupled with GC-TOF MSno


(3,4-dimethylphenyl)methanol

Compound Details

Synonymous names
3,4-DIMETHYLBENZYL ALCOHOL
(3,4-Dimethylphenyl)methanol
6966-10-5
Benzenemethanol, 3,4-dimethyl-
W26FBZ2PXH
MFCD00004647
NSC-18728
AI3-21300
3,4-Dimethylbenzyl alcoho
NSC18728
UNII-W26FBZ2PXH
3,4 dimethylbenzyl alcohol
3,4-Dimethylbenzenemethanol
SCHEMBL93048
(3,4-Dimethylphenyl);methanol
(3,4-Dimethylphenyl)methanol #
DTXSID60219954
3,4-Dimethylbenzyl alcohol, 99%
EINECS 230-175-0
NSC 18728
AKOS009156942
AC-7308
MCULE-6163938430
BP-11487
SY005661
DB-021939
CS-0044039
NS00043738
EN300-49126
A22394
W-104610
3,4-dimethyl-Benzenemethanol;Benzenemethanol, 3,4-dimethyl-
InChI=1/C9H12O/c1-7-3-4-9(6-10)5-8(7)2/h3-5,10H,6H2,1-2H
Microorganism:

Yes

IUPAC name(3,4-dimethylphenyl)methanol
SMILESCC1=C(C=C(C=C1)CO)C
InchiInChI=1S/C9H12O/c1-7-3-4-9(6-10)5-8(7)2/h3-5,10H,6H2,1-2H3
FormulaC9H12O
PubChem ID23407
Molweight136.19
LogP1.8
Atoms10
Bonds1
H-bond Acceptor1
H-bond Donor1
Chemical Classificationaromatic alcohols alcohols benzenoids aromatic compounds
Supernatural-IDSN0267780

mVOC Specific Details


Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
EukaryotaZygosaccharomyces RouxiiNANAPei et al. 2022
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
EukaryotaZygosaccharomyces RouxiiYPD mediumGC-MSno