Results for:
chemical Classification: ethers

1-methyl-4-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptane

Mass-Spectra

Compound Details

Synonymous names
Limonene oxide
1195-92-2
Limonene epoxide
Limonene 1,2-epoxide
Limonene monoxide
1-methyl-4-(prop-1-en-2-yl)-7-oxabicyclo[4.1.0]heptane
Limonene 1,2-oxide
1,2-Epoxylimonene
1,2-Epoxy-p-menth-8-ene
7-Oxabicyclo[4.1.0]heptane, 1-methyl-4-(1-methylethenyl)-
p-Menth-8-ene, 1,2-epoxy-
4-Isopropenyl-1-methyl-7-oxabicyclo[4.1.0]heptane
1-methyl-4-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptane
CHEBI:16431
NSC12045
1-Methyl-4-(1-methylvinyl)-7-oxabicyclo(4.1.0)heptane
7-Oxabicyclo(4.1.0)heptane, 1-methyl-4-(1-methylethenyl)-
CCRIS 3763
EINECS 214-805-1
NSC 12045
AI3-24998
Limonene 1, 2-oxide
1-Methyl-4-(1-methylethenyl)-7-oxabicyclo(4.1.0)heptane
a limonene-1,2-epoxide
a 1,2-epoxymenth-8-ene
p-Menth-8-ene,2-epoxy-
SCHEMBL93297
3-isopropenyl-6-methyl-7-oxabicyclo[4.1.0]heptane
CHEMBL2268547
DTXSID50862594
13837-75-7
7-Oxabicyclo[4.1.0]heptane, 1-methyl-4-(1-methylethenyl)-, [1S-(1.alpha.,4.alpha.,6.alpha.)]-
BBL027497
MFCD00005127
MFCD00074770
NSC-12045
STK801933
AKOS006228851
MCULE-4064327350
SB44781
SY257451
VS-08553
DB-061578
CS-0442167
NS00041597
E83861
EN300-322402
(+)-LIMONENE OXIDE 97% MIXTURE OF CIS&
J-504945
Q27101901
Z1198147214
1-Methyl-4-(prop-1-en-2-yl)-7-oxa-bicyclo[4.1.0]Heptane
{7-Oxabicyclo[4.1.0]heptane,} 1-methyl-4-(1-methylethenyl)-
1-Methyl-4-(1-methylethenyl)-7-oxabicyclo[4.1.0]heptane, 9CI
4-isopropenyl-1-methyl-7-oxa-bicyclo[4.1.0]heptane, AldrichCPR
1-METHYL-4-(PROP-1-EN-2-YL)-7-OXABICYCLO[4.1.0]HEPTANE(TBC AS STABILIZER)
Microorganism:

Yes

IUPAC name1-methyl-4-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptane
SMILESCC(=C)C1CCC2(C(C1)O2)C
InchiInChI=1S/C10H16O/c1-7(2)8-4-5-10(3)9(6-8)11-10/h8-9H,1,4-6H2,2-3H3
FormulaC10H16O
PubChem ID91496
Molweight152.23
LogP2.5
Atoms11
Bonds1
H-bond Acceptor1
H-bond Donor0
Chemical Classificationethers heterocyclic compounds epoxides oxides terpenes
CHEBI-ID35672
Supernatural-IDSN0041737

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaCarnobacterium Divergensn/aNAErcolini et al. 2009
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaCarnobacterium Divergensn/an/ano


5-hydroxy-3-(4-methoxyphenyl)-7-trimethylsilyloxychromen-4-one

Compound Details

Synonymous names
Biochanin A, trimethylsilyl ether
BGQIRODFLJPHQW-UHFFFAOYSA-N
Microorganism:

Yes

IUPAC name5-hydroxy-3-(4-methoxyphenyl)-7-trimethylsilyloxychromen-4-one
SMILESCOC1=CC=C(C=C1)C2=COC3=CC(=CC(=C3C2=O)O)O[Si](C)(C)C
InchiInChI=1S/C19H20O5Si/c1-22-13-7-5-12(6-8-13)15-11-23-17-10-14(24-25(2,3)4)9-16(20)18(17)19(15)21/h5-11,20H,1-4H3
FormulaC19H20O5Si
PubChem ID91743726
Molweight356.4
LogP0
Atoms25
Bonds4
H-bond Acceptor5
H-bond Donor1
Chemical Classificationethers chromenes benzenoids phenols aromatic compounds organosilicon 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


2-methoxy-5-methylthiophene

Compound Details

Synonymous names
2-Methoxy-5-methylthiophene
Thiophene, 2-methoxy-5-methyl-
31053-55-1
SCHEMBL434813
2-Methoxy-5-methylthiophene #
DTXSID50185013
RULFUZCLYMDADI-UHFFFAOYSA-N
DA-07074
Microorganism:

Yes

IUPAC name2-methoxy-5-methylthiophene
SMILESCC1=CC=C(S1)OC
InchiInChI=1S/C6H8OS/c1-5-3-4-6(7-2)8-5/h3-4H,1-2H3
FormulaC6H8OS
PubChem ID141615
Molweight128.19
LogP2.3
Atoms8
Bonds1
H-bond Acceptor2
H-bond Donor0
Chemical Classificationaromatic compounds ethers heterocyclic compounds sulfur compounds thiols

mVOC Specific Details


Species emitting the compound
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaPseudomonas Aeruginosatryptic soy brothTD/GC-MSno
ProkaryotaPseudomonas AeruginosaMOPS glucose+EZSPME, GC-MSno
ProkaryotaPseudomonas AeruginosaTSASPME, GC-MSno
ProkaryotaRhodococcus ErythropolisTSASPME, GC-MSno
ProkaryotaStaphylococcus EpidermidisTSASPME, GC-MSno


2-methylfuran-3-thiol

Mass-Spectra

Compound Details

Synonymous names
2-Methyl-3-furanthiol
28588-74-1
2-Methylfuran-3-thiol
3-FURANTHIOL, 2-METHYL-
2-methyl-3-furanethiol
2-Methyl-3-mercaptofuran
2-Methyl-3-furylthiol
2-Methyl-3-furylmercaptan
3-Mercapto-2-methylfuran
2-methyl-furan-3-thiol
FEMA No. 3188
2-methyl-3-sulfanylfuran
2-methyl-3-mercapto-furan
2-Methyl, 3-furanethiol
Furan-3-thiol, 2-methyl
DTXSID5047118
N21RW1N179
Oxycyclothione 030
EINECS 249-094-7
UNII-N21RW1N179
methyl furanthiol
MFCD00010280
2-methyluran-3-thiol
2-methyl-3-furan thiol
SCHEMBL691744
CHEMBL3188696
DTXCID3027118
FEMA 3188
2-Methyl-3-furanthiol (90%)
CHEBI:167074
METHYL-3-FURANTHIOL, 2-
Tox21_302709
2-Methyl-3-furanthiol, 95%, FG
2-Methyl-3-furanthiol (90per cent)
AKOS015897434
2-METHYL-3-FURYLTHIOL [FHFI]
CS-W011245
SB60941
2-Methyl-3-furanthiol, technical grade
NCGC00256792-01
AS-47693
CAS-28588-74-1
DB-021329
M1847
NS00012894
EN300-126929
F15479
Q-100360
Q27284403
Microorganism:

Yes

IUPAC name2-methylfuran-3-thiol
SMILESCC1=C(C=CO1)S
InchiInChI=1S/C5H6OS/c1-4-5(7)2-3-6-4/h2-3,7H,1H3
FormulaC5H6OS
PubChem ID34286
Molweight114.17
LogP1.5
Atoms7
Bonds0
H-bond Acceptor2
H-bond Donor1
Chemical Classificationaromatic compounds ethers furan derivatives heterocyclic compounds sulfur compounds thiols
CHEBI-ID167074
Supernatural-IDSN0335963

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
EukaryotaTuber Melanosporumn/aT. melanosporum was from the cultivated truffle zones in the province and T. aestivum from the natural truffle zones in the same regionCullere et al. 2010
EukaryotaTuber Aestivumn/aT. melanosporum was from the cultivated truffle zones in the province and T. aestivum from the natural truffle zones in the same regionCullere et al. 2010
ProkaryotaClostridium Difficileoutbreak 2006 UKRees et al. 2016
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
EukaryotaTuber Melanosporumn/aGas chromatography-olfactometry (GC-O)no
EukaryotaTuber Aestivumn/aGas chromatography-olfactometry (GC-O)no
ProkaryotaClostridium Difficilebrain heart infusionGCxGC-TOF-MSyes


1,2-dimethoxy-4-[(Z)-prop-1-enyl]benzene

Compound Details

Synonymous names
cis-Methylisoeugenol
6380-24-1
cis-Methyl isoeugenol
(Z)-Methylisoeugenol
Isoeugenyl methyl ether
Methylisoeugenol, (Z)-
cis-4-Propenyl veratrole
Methyl isoeugenol
O-Methylisoeugenol
Isoeugenol methyl ether
(Z)-methyl isoeugenol
1,2-dimethoxy-4-[(Z)-prop-1-enyl]benzene
Benzene, 1,2-dimethoxy-4-(1-propenyl)-, (Z)-
64DPK8DS6F
1,3,4-Isoeugenol methyl ether
4-Prop-1-enylveratrole
1,2-Dimethoxy-4-propenylbenzene
4-Propenyl-1,2-dimethoxybenzene
Benzene, 1,2-dimethoxy-4-propenyl-, (Z)-
CHEBI:50550
1-(3,4-Dimethoxyphenyl)-1-propene
NSC 46111
1-Propene, 1-(3,4-dimethoxyphenyl)-
1,2-dimethoxy-4-[(1Z)-prop-1-en-1-yl]benzene
4-Propenyl veratrole
1,2-DIMETHOXY-4-(1-PROPENYL)BENZENE
cis-isomethyleugenol
FEMA No. 2476
Benzene, 1,2-dimethoxy-4-(1-propen-1-yl)-
3,4-Dimethoxypropenylbenzene (VAN)
EINECS 202-224-6
UNII-64DPK8DS6F
BRN 0880472
UNII-46RN7Q97DE
1,2-Dimethoxy-4-(1-propen-1-yl)benzene
AI3-20967
isoeugenylmethylether
(e)-methyl eugenol
BRN 1911284
trans-Methyl isoeugenol
cis-isoeugenolmethylether
4-(1-Propenyl)veratrole
cis-isoeugenol methyl ether
ghl.PD_Mitscher_leg0.375
2-06-00-00918 (Beilstein Handbook Reference)
3-06-00-04995 (Beilstein Handbook Reference)
(Z)-O-METHYLISOEUGENOL
4-CIS-PROPENYLVERATROLE
46RN7Q97DE
SCHEMBL1760676
CHEMBL1164609
FEMA 2476
DTXSID101026531
1,2-Dimethoxy-4-propenyl-Benzene
HY-N3591
FEMA NO. 2476, Z-
ISOEUGENYL METHYL ETHER, CIS-
1,2-dimethoxy-4-cis-propenyl-benzene
AKOS025287899
FS-8909
VERATROLE, 4-PROPENYL-, CIS-
1,2-Dimethoxy-4-propenyl-(E)-Benzene
1ST14251
1,2-Dimethoxy-4-(1-propenyl)benzene, 9CI
CS-0023905
(Z)-3,4-DIMETHOXY-.BETA.-METHYLSTYRENE
1,2-DIMETHOXY-4-(1-CIS-PROPENYL)BENZENE
Q27122111
BENZENE, 1,2-DIMETHOXY-4-(1Z)-1-PROPEN-1-YL-
Microorganism:

No

IUPAC name1,2-dimethoxy-4-[(Z)-prop-1-enyl]benzene
SMILESCC=CC1=CC(=C(C=C1)OC)OC
InchiInChI=1S/C11H14O2/c1-4-5-9-6-7-10(12-2)11(8-9)13-3/h4-8H,1-3H3/b5-4-
FormulaC11H14O2
PubChem ID1549045
Molweight178.23
LogP2.5
Atoms13
Bonds3
H-bond Acceptor2
H-bond Donor0
Chemical Classificationethers terpenes
CHEBI-ID14469
Supernatural-IDSN0250598-01

mVOC Specific Details

Boiling Point
DegreeReference
270.5 median

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
EukaryotaAntrodia CinnamomeananaLu et al. 2014
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
EukaryotaAntrodia CinnamomeaPDAGC/MSyes


1,3,3-trimethyl-2-oxabicyclo[2.2.2]octane

Mass-Spectra

Compound Details

Synonymous names
Eucalyptol
cineole
1,8-Cineole
470-82-6
1,8-Cineol
Cajeputol
1,8-Epoxy-p-menthane
Eucalyptole
Eucapur
Zineol
Terpan
p-Cineole
1,3,3-Trimethyl-2-oxabicyclo[2.2.2]octane
1,8-Oxido-p-menthane
Eukalyptol
CINEOL
Cucalyptol
Soledum
8000-48-4
p-Menthane, 1,8-epoxy-
Eukalyptol [Czech]
Eucalyptol (natural)
FEMA No. 2465
2-Oxabicyclo[2.2.2]octane, 1,3,3-trimethyl-
Cineole (VAN)
Eucaly
NCI-C56575
NSC-6171
2-Oxabicyclo(2.2.2)octane, 1,3,3-trimethyl-
1,3,3-Trimethyl-2-oxabicyclo(2.2.2)octane
2-Oxa-1,3,3-trimethylbicyclo(2.2.2)octane
NSC6171
NSC 6171
RV6J6604TK
DTXSID4020616
CHEBI:27961
2-Oxa-1,3,3-trimethylbicyclo[2.2.2]octane
MFCD00167977
DTXCID60616
CNL
4,7,7-trimethyl-8-oxabicyclo[2.2.2]octane
Eucalyptol [USAN]
NCGC00091666-01
NCGC00091666-04
EUCALYPTOL (II)
EUCALYPTOL [II]
CINEOLE (MART.)
CINEOLE [MART.]
EUCALYPTOL (USP-RS)
EUCALYPTOL [USP-RS]
CINEOLE (EP MONOGRAPH)
CINEOLE [EP MONOGRAPH]
(1s,4s)-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octane
EUCALYPTOL (USP IMPURITY)
EUCALYPTOL [USP IMPURITY]
EUCALYPTOL (USP MONOGRAPH)
EUCALYPTOL [USP MONOGRAPH]
Eucalyptol 1000 ug/mL in Methanol
UNII-RV6J6604TK
CAS-470-82-6
SMR000471853
1,8 Cineole
CCRIS 3727
HSDB 991
Cineole (Eucalyptol)
1,8 Cineol
1,8 Epoxy p menthane
Eucalyptol [USAN:USP]
EINECS 207-431-5
cineoles
Rosatra
Terpane
Cyneol
BIDD:ER0481
AI3-00578
2,2,4-trimethyl-3-oxabicyclo[2.2.2]octane
Eucalyptol,(S)
Germ Free ARIA
Eucalyptol (USP)
1.8-cineole
1_8_cineole
Eucalyptol, 99%
Eucalyptol, Ph Helv
p-Menthane,8-epoxy-
1,8-Oxido-p-methane
EUCALYPTOL [MI]
WLN: T66 A B AOTJ B1 B1 F1
CINEOLE [INCI]
EUCALYPTOL [FCC]
Spectrum2_000221
Spectrum3_000683
Spectrum4_001747
Spectrum5_000704
EUCALYPTOL [FHFI]
EUCALYPTOL [HPUS]
EUCALYPTOL [HSDB]
EUCALYPTOL [INCI]
CINEOLE [WHO-DD]
EUCALYPTOL [VANDF]
bmse000523
EC 207-431-5
SCHEMBL19622
SCHEMBL41020
BSPBio_002405
KBioGR_002194
MLS001050089
MLS001066338
DivK1c_000333
SPECTRUM1500294
SPBio_000261
Eucalyptol, analytical standard
CHEMBL485259
GTPL2464
CHEMBL1231862
CHEMBL1397305
SCHEMBL13554591
SCHEMBL17836873
SCHEMBL23876132
CHEBI:23243
HMS501A15
KBio1_000333
KBio3_001625
NINDS_000333
P-METHANE, 1,8-EPOXY-
HMS2271P04
Pharmakon1600-01500294
HY-N0066
Tox21_111161
Tox21_202090
Tox21_302902
BDBM50459887
CCG-36080
NSC760388
AKOS015903223
AKOS016034339
AKOS037514637
Tox21_111161_1
CCG-266254
CS-8146
DB03852
LMPR0102090019
NSC-760388
Eucalyptol 1000 microg/mL in Methanol
IDI1_000333
Eucalyptol, tested according to Ph.Eur.
NCGC00091666-02
NCGC00091666-03
NCGC00091666-05
NCGC00095774-01
NCGC00178671-01
NCGC00256479-01
NCGC00259639-01
NCGC00389703-01
AC-20234
Eucalyptol, natural, >=99%, FCC, FG
LS-13868
NCI60_005108
1,3-Trimethyl-2-oxabicyclo[2.2.2]octane
2-Oxa-1,3-trimethylbicyclo[2.2.2]octane
DB-070775
2-Oxabicyclo[2.2.2]octane,3,3-trimethyl-
NS00002794
Rosatra Synergyfor treatment of Acne Rosacea
C09844
D04115
AB01563262_01
Q161572
SR-01000763816
SR-01000763816-2
W-106080
1,8-Cineole, primary pharmaceutical reference standard
1,3,3-TRIMETHYL-2-OXABICYCLO(2.2.2.)OCTANE
Cineole, European Pharmacopoeia (EP) Reference Standard
Eucalyptol, certified reference material, TraceCERT(R)
F0001-1260
Eucalyptol, United States Pharmacopeia (USP) Reference Standard
Eucalyptol (cineole), Pharmaceutical Secondary Standard; Certified Reference Material
InChI=1/C10H18O/c1-9(2)8-4-6-10(3,11-9)7-5-8/h8H,4-7H2,1-3H
Microorganism:

Yes

IUPAC name1,3,3-trimethyl-2-oxabicyclo[2.2.2]octane
SMILESCC1(C2CCC(O1)(CC2)C)C
InchiInChI=1S/C10H18O/c1-9(2)8-4-6-10(3,11-9)7-5-8/h8H,4-7H2,1-3H3
FormulaC10H18O
PubChem ID2758
Molweight154.25
LogP2.5
Atoms11
Bonds0
H-bond Acceptor1
H-bond Donor0
Chemical Classificationethers terpenes
CHEBI-ID27961
Supernatural-IDSN0407877

mVOC Specific Details

Boiling Point
DegreeReference
176 °C peer reviewed
Volatilization
The Henry's Law constant for 1,8-cineole is estimated as 1.1X10-4 atm-cu m/mole(SRC) derived from its vapor pressure, 1.90 mm Hg(1), and water solubility, 3.5X10+3 mg/L(2). This Henry's Law constant indicates that cineole is expected to volatilize from water surfaces(3). Based on this Henry's Law constant, the volatilization half-life from a model river (1 m deep, flowing 1 m/sec, wind velocity of 3 m/sec)(3) is estimated as 13 hours(SRC). The volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec)(3) is estimated as 8 days(SRC). 1,8-Cineole's estimated Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). The potential for volatilization of 1,8-cineole from dry soil surfaces may exist(SRC) based upon the vapor pressure(1).
Literature: (1) Riddick JA et al, eds; Techniques of Chemistry. 4th ed. Vol II. Organic Solvents. New York, NY: John Wiley and Sons, (1985) (2) Yalkowsky SH et al; Handbook of Aqueous Solubility Data. 2nd ed., Boca Raton, FL: CRC Press p. 730 (2010) (3) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990)
Soil Adsorption
The Koc of 1,8-cineole is estimated as 220(SRC), using a log Kow of 2.74(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that 1,8-cineole is expected to have moderate mobility in soil. In soil infiltration studies using secondary effluent from Fort Polk, LA collected Nov 4-5 1980, 1,8-cineole, present at 0.091 ug/L, was not detected in column fluid effluents on the second inundation cycle(4).
Literature: (1) Griffin S et al; J Chromatogr 864: 221-28 (1999) (2) US EPA; Estimation Program Interface (EPI) Suite. Ver. 4.1. Nov, 2012. Available from, as of Apr 20, 2014: http://www.epa.gov/oppt/exposure/pubs/episuitedl.htm (3) Swann RL et al; Res Rev 85: 17-28 (1983) (4) Hutchins SR et al; Environ Toxicol Chem 2: 195-216 (1983)
Vapor Pressure
PressureReference
1.90 mm Hg at 25 deg CRiddick, J.A., W.B. Bunger, Sakano T.K. Techniques of Chemistry 4th ed., Volume II. Organic Solvents. New York, NY: John Wiley and Sons., 1985., p. 307
MS-Links

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
EukaryotaHypoxylon AnthochroumNAMacías-Rubalcava et al. 2018
ProkaryotaErwinia Amylovoraenhances Arabidopsis thaliana shoot and root growthbacterial collection of the LabParmagnani et al. 2023
EukaryotaHypoxylon Anthochroumnaendophytic in Bursera lancifoliaUlloa-Benítez et al. 2016
EukaryotaHypoxylon AnthochroumNAShaw et al. 2015
EukaryotaGloeophyllum OdoratumNAKahlos et al. 1994
EukaryotaFistulina HepaticaNAWu et al. 2005
EukaryotaFusarium FujikuroiNABrock et al. 2011
EukaryotaGanoderma Lucidumnasaprophytic on deciduous treesCampos Ziegenbein et al. 2006
EukaryotaAntrodia CinnamomeananaLu et al. 2014
EukaryotaSaccharomyces CerevisiaeNANAHarris et al. 2021
EukaryotaSaccharomyces EubayanusNANAMardones et al. 2022
EukaryotaMeyerozyma GuilliermondiiXiong et al. 2023
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
EukaryotaHypoxylon Anthochroumrice medium (RM, 300g of rice and 300ml of water)SPME, GC-MSyes
ProkaryotaErwinia AmylovoraSBSE/GC-MSno
EukaryotaHypoxylon AnthochroumPDA/WA + 500 mg l^-1 ChloramphenicolSPME-GC/MSyes
EukaryotaHypoxylon Anthochroumno
EukaryotaGloeophyllum Odoratumno
EukaryotaFistulina Hepaticano
EukaryotaFusarium Fujikuroino
EukaryotaGanoderma LucidumnaGC/MSno
EukaryotaAntrodia CinnamomeaPDAGC/MSyes
EukaryotaSaccharomyces Cerevisiaemalt extract brothHS-SPME with GC-MSno
EukaryotaSaccharomyces EubayanusYPD agar media (yeast extract 1%, peptone 2%, glucose 2% and agar 2%)HS‐SPME‐GC‐MSno
EukaryotaMeyerozyma GuilliermondiiYEPD, 10 g/L yeast extrac, 20 g/L peptone, 20 g dextroseGC-MS and GC-IMSno


(2S,4aR,8aR)-2,5,5,8a-tetramethyl-3,4,4a,6-tetrahydro-2H-chromene

Compound Details

Synonymous names
Dihydroedulan I
IVTQSEFLDHBCDZ-DMDPSCGWSA-N
Q67879843
Microorganism:

No

IUPAC name(2S,4aR,8aR)-2,5,5,8a-tetramethyl-3,4,4a,6-tetrahydro-2H-chromene
SMILESCC1CCC2C(CC=CC2(O1)C)(C)C
InchiInChI=1S/C13H22O/c1-10-6-7-11-12(2,3)8-5-9-13(11,4)14-10/h5,9-11H,6-8H2,1-4H3/t10-,11+,13+/m0/s1
FormulaC13H22O
PubChem ID91746670
Molweight194.31
LogP3.4
Atoms14
Bonds0
H-bond Acceptor1
H-bond Donor0
Chemical Classificationethers heterocyclic compounds terpenes
Supernatural-IDSN0156555-01

mVOC Specific Details


Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
EukaryotaPenicillium Expansumn/aNAFischer et al. 1999
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
EukaryotaPenicillium Expansumyeast extract sucrose agarn/ano


(3S,3aS,7aR)-3,6-dimethyl-2,3,3a,4,5,7a-hexahydro-1-benzofuran

Compound Details

Synonymous names
Anethofuran
Dill ether
74410-10-9
2UX44R1B15
3,6-Dimethyl-2,3,3a,4,5,7a-hexahydrobenzofuran
(-)-Dill ether
(3s,3as,7ar)-3,6-dimethyl-2,3,3a,4,5,7a-hexahydro-1-benzofuran
(3S,3aS,7aR)-dill ether
UNII-2UX44R1B15
SCHEMBL3506212
Benzofuran, 2,3,3a,4,5,7a-hexahydro-3,6-dimethyl-, (3S,3aS,7aR)-
FEMA NO. 4315
CHEBI:171949
KBPPPUZMFQKLNP-UTLUCORTSA-N
DTXSID801017496
BENZOFURAN, 2,3,3A,4,5,7A-HEXAHYDRO-3,6-DIMETHYL-, (3S-(3.ALPHA.,3A.ALPHA.,7A.ALPHA.))-
(3r,4s,8s)-3,9-epoxy-p-menthene
NS00122768
Q529438
(3S,3aS,7aR)-3,6-dimethyl-2,3,3a,4,5,7a-hexahydro-1-benzouran
3,6-DIMETHYL-2,3,3A,4,5,7A-HEXAHYDROBENZOFURAN [FHFI]
Benzofuran, 2,3,3a,4,5,7a-hexahydro-3,6-dimethyl-, (3S-(3alpha,3aalpha,7aalpha))-
Microorganism:

No

IUPAC name(3S,3aS,7aR)-3,6-dimethyl-2,3,3a,4,5,7a-hexahydro-1-benzofuran
SMILESCC1COC2C1CCC(=C2)C
InchiInChI=1S/C10H16O/c1-7-3-4-9-8(2)6-11-10(9)5-7/h5,8-10H,3-4,6H2,1-2H3/t8-,9+,10+/m1/s1
FormulaC10H16O
PubChem ID126537
Molweight152.23
LogP1.9
Atoms11
Bonds0
H-bond Acceptor1
H-bond Donor0
Chemical Classificationethers heterocyclic compounds terpenes
CHEBI-ID171949
Supernatural-IDSN0181187-03

mVOC Specific Details


Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
EukaryotaGanoderma Lucidumnasaprophytic on deciduous treesCampos Ziegenbein et al. 2006
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
EukaryotaGanoderma LucidumnaGC/MSno


3-(4-methylpent-3-enyl)furan

Mass-Spectra

Compound Details

Synonymous names
Perillene
Perillen
539-52-6
3-(4-methylpent-3-en-1-yl)furan
3-(4-Methyl-3-pentenyl)furan
Furan, 3-(4-methyl-3-pentenyl)-
3-(4-methylpent-3-enyl)furan
3-Isohexenylfuran
AM4D4646ZW
Perillen, >90%
UNII-AM4D4646ZW
SCHEMBL310752
CHEBI:74039
3-(4-methyl-3-pentenyl)-furan
DTXSID40202167
XNGKCOFXDHYSGR-UHFFFAOYSA-N
3-(4-Methyl-3-pentenyl)furan #
3-(4-Methyl-pent-3-enyl)-furan
HY-N0827
MFCD28387433
AKOS028108563
AS-82915
3-(4-METHYL-3-PENTEN-1-YL)FURAN
CS-0009859
NS00126669
FURAN, 3-(4-METHYL-3-PENTEN-1-YL)-
A937649
Q15634089
Microorganism:

No

IUPAC name3-(4-methylpent-3-enyl)furan
SMILESCC(=CCCC1=COC=C1)C
InchiInChI=1S/C10H14O/c1-9(2)4-3-5-10-6-7-11-8-10/h4,6-8H,3,5H2,1-2H3
FormulaC10H14O
PubChem ID68316
Molweight150.22
LogP3.2
Atoms11
Bonds3
H-bond Acceptor1
H-bond Donor0
Chemical Classificationaromatic compounds ethers furan derivatives terpenes
CHEBI-ID74039
Supernatural-IDSN0434866

mVOC Specific Details


Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
EukaryotaPleurotus EryngiinanaUsami et al. 2014
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
EukaryotaPleurotus EryngiinaGC/MS, GC-O, AEDAno


1,7-dioxaspiro[5.5]undecane

Compound Details

Synonymous names
1,7-Dioxaspiro[5.5]undecane
180-84-7
1,7-Dioxaspiro(5.5)undecane
Eco-Trap
(S)-1,7-Dioxaspiro[5.5]undecane
KHI3QEQ4ZJ
(R)-1,7-Dioxaspiro[5.5]undecane
DTXSID2040735
Olean
1,7-dioxaspiro[5,5]undecane
1,7-Dioxaspiro[5.5]undecane; Olean
UNII-KHI3QEQ4ZJ
EINECS 205-870-7
1,7-dioxaspiro[5.5]undecan
SCHEMBL1720520
CHEMBL2135489
DTXCID0020735
CHEBI:195752
1,7-Dioxaspiro[5.5]undecane 100 microg/mL in Acetonitrile
Tox21_300659
LMPK09000012
LMPK09000013
MFCD00011578
AKOS025294760
1,7-Dioxaspiro[5.5]undecane, 98%
?1,7-DIOXASPIRO[5.5]UNDECANE
NCGC00164386-01
NCGC00164386-02
NCGC00254567-01
1,7-Dioxaspiro[5.5]undecane, >=97%
AS-59233
CAS-180-84-7
DIOXASPIRO-5,5-UNDECANE, 1,7-
CS-0333807
NS00025952
Q804105
J-011547
Q55620476
Q55620521
InChI=1/C9H16O2/c1-3-7-10-9(5-1)6-2-4-8-11-9/h1-8H
Microorganism:

Yes

IUPAC name1,7-dioxaspiro[5.5]undecane
SMILESC1CCOC2(C1)CCCCO2
InchiInChI=1S/C9H16O2/c1-3-7-10-9(5-1)6-2-4-8-11-9/h1-8H2
FormulaC9H16O2
PubChem ID67437
Molweight156.22
LogP1.6
Atoms11
Bonds0
H-bond Acceptor2
H-bond Donor0
Chemical Classificationethers spiroketals
CHEBI-ID195752
Supernatural-IDSN0100922

mVOC Specific Details


Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaSalinispora Tropicanamarine sedimentGroenhagen et al. 2016
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaSalinispora Tropicaseawater-based A1GC/MSno


2-methoxy-4-prop-2-enylphenol

Mass-Spectra

Compound Details

Synonymous names
eugenol
97-53-0
4-Allyl-2-methoxyphenol
4-Allylguaiacol
Eugenic acid
Allylguaiacol
p-Eugenol
Caryophyllic acid
p-Allylguaiacol
2-Methoxy-4-prop-2-enylphenol
2-Methoxy-4-allylphenol
Phenol, 2-methoxy-4-(2-propenyl)-
Engenol
1,3,4-Eugenol
2-Methoxy-4-(2-propenyl)phenol
5-Allylguaiacol
Synthetic eugenol
1-Hydroxy-2-methoxy-4-allylbenzene
4-Allylcatechol-2-methyl ether
2-Methoxy-1-hydroxy-4-allylbenzene
4-Allyl-1-hydroxy-2-methoxybenzene
bioxeda
1-Hydroxy-2-methoxy-4-prop-2-enylbenzene
2-methoxy-4-(prop-2-en-1-yl)phenol
2-Hydroxy-5-allylanisole
FEMA No. 2467
4-Hydroxy-3-methoxy-1-allylbenzene
4-Hydroxy-3-methoxyallylbenzene
2-Methoxy-4-(2-propen-1-yl)phenol
Eugenol (natural)
Phenol, 4-allyl-2-methoxy-
4-Allylcatechol 2-methyl ether
NCI-C50453
1-allyl-4-hydroxy-3-methoxybenzene
1-Allyl-3-methoxy-4-hydroxybenzene
Caswell No. 456BC
FEMA Number 2467
2-Metoksy-4-allilofenol
CCRIS 306
FA 100
CHEBI:4917
HSDB 210
NSC 209525
Caryophillic acid
NSC-8895
EINECS 202-589-1
Eugenol (USP)
Eugenol [USP]
EPA Pesticide Chemical Code 102701
NSC-209525
UNII-3T8H1794QW
BRN 1366759
DTXSID9020617
Phenol, 2-methoxy-4-(2-propen-1-yl)-
AI3-00086
3T8H1794QW
MFCD00008654
naturel
CHEMBL42710
DTXCID90617
2-Methoxy-4-(3-propenyl)phenol
2-methoxy-4-prop-2-enyl-phenol
EC 202-589-1
3-(3-methoxy-4-hydroxyphenyl)propene
NCGC00091449-05
EUGENOL (IARC)
EUGENOL [IARC]
EUGENOL (II)
EUGENOL [II]
EUGENOL (MART.)
EUGENOL [MART.]
EUGENOL (USP-RS)
EUGENOL [USP-RS]
Eugenol [USAN]
WLN: 1U2R DQ CO1
EUGENOL (EP MONOGRAPH)
EUGENOL [EP MONOGRAPH]
EUGENOL (USP MONOGRAPH)
EUGENOL [USP MONOGRAPH]
CAS-97-53-0
2-Metoksy-4-allilofenol [Polish]
SR-05000002043
allylguaicol
natural
naturale
oogenol
phenylpropanoid
redistillation
Eugenolum
fractionation,
animal feed
water white
Dentek Eugenol
alim ue
fami qs
Teething Gel
ugenol,
eugenic acid,
clove,
Isolate,
US Pharmacopoeia
Eugenol BP
flash distillation
clove oil fraction
Nuby Teething Gel
Eugenol,(S)
1-hydroxy-4-allyl-2-methoxybenzene
Red Cross Toothache
British Pharmacopoeia
clove oil terpeneless
eugenol for synthesis
Eugenol1518
4-allyl-2methoxyphenol
3s0e
EFEUF,
EUGENOL [VANDF]
EUGENOL [FHFI]
EUGENOL [HSDB]
EUGENOL [INCI]
Marshall Toothache Drops
4-allyl 2-methoxyphenol
EUGENOL [FCC]
EUGENOL [MI]
Spectrum2_001264
Spectrum3_000646
Spectrum4_001783
Spectrum5_000425
EUGENOL [WHO-DD]
4-allyl-2-methoxy-Phenol
bmse010053
Epitope ID:114091
Eugenol, puriss., 98%
AnaDent Childrens Kanka Gel
Eugenol Toothache Medication
SCHEMBL20361
BSPBio_002251
KBioGR_002327
MLS000028901
SEUGE0001
BIDD:ER0696
DivK1c_000692
SPECTRUM1500296
SPBio_001228
GTPL2425
HMS502C14
KBio1_000692
KBio3_001471
Eugenol, ReagentPlus(R), 99%
NSC8895
4-(2-Propenyl)-2-methoxyphenol
Eugenol, natural, >=98%, FG
NINDS_000692
Eugenol, >=98%, FCC, FG
HMS1920O08
HMS2091F09
Pharmakon1600-01500296
2-methoxy-4-(2-propenyl)-phenol
HY-N0337
Tox21_111134
Tox21_202040
Tox21_300105
BBL027721
BDBM50164168
CCG-38827
NSC209525
NSC757030
s4706
STL371304
Eugenol, tested according to Ph.Eur.
AKOS000121354
Tox21_111134_1
CS-7807
DB09086
FS-2702
NSC-757030
SDCCGMLS-0066578.P001
IDI1_000692
USEPA/OPP Pesticide Code: 102701
Eugenol 1000 microg/mL in Acetonitrile
NCGC00091449-01
NCGC00091449-02
NCGC00091449-03
NCGC00091449-04
NCGC00091449-06
NCGC00091449-07
NCGC00091449-08
NCGC00091449-10
NCGC00253915-01
NCGC00259589-01
AC-34149
Eugenol, Vetec(TM) reagent grade, 98%
SMR000059114
2-METHOXY-4-(2'-PROPENYL)PHENOL
SBI-0051381.P003
DB-261256
Eugenol, PESTANAL(R), analytical standard
A0232
NS00003629
EN300-16622
D04117
AB00051992_02
A845719
Eugenol, primary pharmaceutical reference standard
Q423357
Eugenol, certified reference material, TraceCERT(R)
Q-201105
SR-05000002043-1
SR-05000002043-2
BRD-K32977963-001-01-9
BRD-K32977963-001-03-5
Z56347226
EUGENOL (CONSTITUENT OF HOLY BASIL LEAF) [DSC]
Eugenol, European Pharmacopoeia (EP) Reference Standard
F0001-2306
2-methoxy-4-(prop-2-en-1-yl)phenol4-allyl-2-methoxyphenol
EUGENOL (CONSTITUENT OF CINNAMOMUM CASSIA BARK) [DSC]
EUGENOL (CONSTITUENT OF CINNAMOMUM VERUM BARK) [DSC]
Eugenol, United States Pharmacopeia (USP) Reference Standard
Eugenol, Pharmaceutical Secondary Standard; Certified Reference Material
InChI=1/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3,5-7,11H,1,4H2,2H
Microorganism:

Yes

IUPAC name2-methoxy-4-prop-2-enylphenol
SMILESCOC1=C(C=CC(=C1)CC=C)O
InchiInChI=1S/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3,5-7,11H,1,4H2,2H3
FormulaC10H12O2
PubChem ID3314
Molweight164.2
LogP2
Atoms12
Bonds3
H-bond Acceptor2
H-bond Donor1
Chemical Classificationaromatic compounds ethers phenols terpenes benzenoids phenylpropenes
CHEBI-ID4917
Supernatural-IDSN0332901

mVOC Specific Details

Boiling Point
DegreeReference
225 °C peer reviewed
Volatilization
The Henry's Law constant for eugenol is estimated as 1.92X10-6 atm-cum/mole(SRC) derived from its extrapolated vapor pressure, 0.0221 mm Hg at 25deg C(1), and water solubility, 2460 mg/L at 25 deg C(2). This Henry's Law constant indicates that eugenol is expected to volatilize slowly from water surfaces(3). Based on this Henry's Law constant, the volatilization half-life from a model river (1 m deep, flowing 1 m/sec, wind velocity of 3 m/sec)(3) is estimated as 25 days(SRC). The volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec)(3) is estimated as 183 days(SRC). Eugenol's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). A theoretical model of soil volatilization predicts that 4-33% of eugenol applied to a soil surface will volatilize during the first 10 days(4); the fastest volatilization rates occur with lowest soil organic content and moisture content(4). Although eugenol's vapor pressure might suggest that volatilization from dry soil will not occur, the compound is used in fragrance and odorant applications that result in inhalation exposure(SRC); therefore, volatilization from dry soil is expected to occur(SRC).
Literature: (1) Van Roon A et al; Chemosphere 61: 599-609 (2005) (2) Yalkowky SH et al; Handbook of Aqueous Solubility Data 2nd ed., Boca Raton, FL: CRC Press, p. 687(2010) (3) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (4) Van Roon A et al; Chemosphere 61: 129-138 (2005)
Soil Adsorption
The Koc of eugenol is estimated as 340(SRC), using a log Kow of 2.49(1) and a regression-derived equation(2). According to a classification scheme(3), these estimated Koc values suggest that eugenol is expected to have moderate to lowmobility in soil.
Literature: (1) Dias NC et al; Analyst 128: 427-433 (2003) (2) US EPA; Estimation Program Interface (EPI) Suite. Ver. 4.1. Jan, 2011.Available from, as of Jun 26, 2012: http://www.epa.gov/oppt/exposure/pubs/episuitedl.htm (3) Swann RL et al; Res Rev 85: 17-28 (1983)
Vapor Pressure
PressureReference
0.0221 mm Hg at 25 deg CVan Roon A et al; Chemosphere 61: 599-609 (2005)
MS-Links
1D-NMR-Links
Massbank-Links

Species emitting the compound
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaLactobacillus Plantarumginkgo biloba kernel juicetriple quadrupole GC-MSno
EukaryotaAntrodia CinnamomeaPDAGC/MSyes
ProkaryotaLactiplantibacillus Plantarumfermentation of ginkgo kernel juiceGC-IMSno
EukaryotaKluyveromyces MarxianusSauce Meat during StorageSPME–GC–MSno
EukaryotaSaccharomyces CerevisiaeSauce Meat during StorageSPME–GC–MSno


4-(4-phenylphenoxy)phenol

Compound Details

Synonymous names
4-(biphenyl-4-yloxy)-phenol
4-(4'-Hydroxyphenoxy)biphenyl
SCHEMBL4320112
Microorganism:

Yes

IUPAC name4-(4-phenylphenoxy)phenol
SMILESC1=CC=C(C=C1)C2=CC=C(C=C2)OC3=CC=C(C=C3)O
InchiInChI=1S/C18H14O2/c19-16-8-12-18(13-9-16)20-17-10-6-15(7-11-17)14-4-2-1-3-5-14/h1-13,19H
FormulaC18H14O2
PubChem ID10563426
Molweight262.3
LogP4.7
Atoms20
Bonds3
H-bond Acceptor2
H-bond Donor1
Chemical Classificationaromatic compounds ethers benzenoids phenols

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


2-methoxy-5-methylphenol

Compound Details

Synonymous names
2-Methoxy-5-methylphenol
1195-09-1
Isocreosol
5-Methylguaiacol
Phenol, 2-methoxy-5-methyl-
6-Methoxy-m-cresol
2-Hydroxy-4-methylanisole
Isocreosole
m-CRESOL, 6-METHOXY-
2-methoxy-5-methyl-phenol
3-hydroxy-4-methoxytoluene
AV5V76OU33
MFCD00040901
EINECS 214-791-7
BRN 1817644
UNII-AV5V76OU33
m-Creosol
5-methyl-2-methoxyphenol
4-methyl-2-hydroxy anisole
ghl.PD_Mitscher_leg0.527
Phenol,2-methoxy-5-methyl-
4-06-00-05879 (Beilstein Handbook Reference)
SCHEMBL218637
IFNDEOYXGHGERA-UHFFFAOYSA-
DTXSID70152469
CHEBI:194904
CL8467
2-methoxy-5-methylphenol, AldrichCPR
AKOS009158076
AM83049
CS-W016494
MCULE-4799688740
BP-11158
SY037881
TS-01781
DB-021278
3-HYDROXY-4-METHOXY-1-METHYLBENZENE
H0624
NS00021557
EN300-177729
A804302
Q10303982
InChI=1/C8H10O2/c1-6-3-4-8(10-2)7(9)5-6/h3-5,9H,1-2H3
Microorganism:

No

IUPAC name2-methoxy-5-methylphenol
SMILESCC1=CC(=C(C=C1)OC)O
InchiInChI=1S/C8H10O2/c1-6-3-4-8(10-2)7(9)5-6/h3-5,9H,1-2H3
FormulaC8H10O2
PubChem ID14519
Molweight138.16
LogP2.1
Atoms10
Bonds1
H-bond Acceptor2
H-bond Donor1
Chemical Classificationaromatic compounds ethers benzenoids phenols
CHEBI-ID194904
Supernatural-IDSN0144306

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
EukaryotaHypoxylon InvadensNADickschat et al. 2018
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
EukaryotaHypoxylon InvadensYMG mediumCSLA-GCMSno


1-methoxy-4-[(E)-prop-1-enyl]benzene

Mass-Spectra

Compound Details

Synonymous names
ANETHOLE
trans-Anethole
4180-23-8
104-46-1
(E)-Anethole
p-Propenylanisole
(E)-1-Methoxy-4-(prop-1-en-1-yl)benzene
Anise camphor
Isoestragole
4-Propenylanisole
Monasirup
Anethol
cis-Anethol
(E)-p-Propenylanisole
trans-p-Propenylanisole
trans-Anethol
p-Anethole
Anethole, trans
Anisole, p-propenyl-
1-Methoxy-4-(prop-1-en-1-yl)benzene
1-methoxy-4-[(E)-prop-1-enyl]benzene
(E)-Anethol
Aniskampfer
Anethole, trans-
trans-1-p-Anisylpropene
p-1-Propenylanisole
(E)-1-(4-Methoxyphenyl)propene
1-Methoxy-4-propenylbenzene
1-methoxy-4-[(1E)-prop-1-en-1-yl]benzene
4-Methoxypropenylbenzene
trans-4-(1-Propenyl)anisole
FEMA No. 2086
Benzene, 1-methoxy-4-(1-propenyl)-
(E)-1-Methoxy-4-(1-propenyl)benzene
trans-p-Methoxy-beta-methylstyrene
1-Methoxy-4-(1-propenyl)benzene
4-Methoxy-1-propenylbenzene
p-Propenylphenyl methyl ether
Propene, 1-(p-methoxyphenyl)-
t-anethole
1-Propene, 1-(4-methoxyphenyl)-
Anethole (natural)
Benzene, 1-methoxy-4-(1-propenyl)-, (E)-
trans-1-Methoxy-4-(1-propenyl)benzene
trans-p-Anethole
Benzene, 1-methoxy-4-(1E)-1-propenyl-
NSC 4018
MFCD00009284
Q3JEK5DO4K
NSC-209529
1-Methoxy-4-(1E)-1-propen-1-ylbenzene
Benzene, 1-methoxy-4-(1-propen-1-yl)-
p-Methoxy-.beta.-methylstyrene
50770-19-9
DTXSID9020087
Trans-Anethole ((E)-Anethole)
CHEBI:35616
NSC4018
Anethole (NF)
Anethole [NF]
(E)-1-p-Methoxyphenylpropene
Methoxy-4-propenylbenzene
(E)?-Anethole
trans-1-(p-Methoxyphenyl)-1-propene
trans-1-(4-Methoxyphenyl)-1-propene
DTXCID0086
DTXCID2087
1-Methoxy-4-((1E)-1-propenyl)benzene
E-anethole
trans-Anethole (natural)
1-(4-Methoxyphenyl)-1(3)-propene
Acintene O
(E)-1-methoxy-4-(prop-1-enyl)benzene
p-(1-Propenyl)anisole
CAS-104-46-1
4-(1-propenyl)anisole
Propenylanisole, p-, (E)-
CAS-4180-23-8
Anethol (synthetic)
Anisole, p-propenyl-, trans-
Anisole, p-propenyl-, (E)-
CCRIS 2481
1-(p-Methoxyphenyl)propene
1-p-Methoxyphenylpropene, trans-
Caswell No. 051B
p-Propenylmethoxybenzene
FEMA Number 2086
SR-05000001866
1-(methyloxy)-4-[(1E)-prop-1-en-1-yl]benzene
4-06-00-03796 (Beilstein Handbook Reference)
EINECS 224-052-0
UNII-Q3JEK5DO4K
Methoxy-beta-methylstyrene, trans-p-
CHEBI:2716
DTXSID4020086
NSC 209529
p-Methoxy-beta-methylstyrene
BRN 0636190
trans-1-(p-Methoxyphenyl)propene
UNII-A79C64YD3Q
1-Methoxy-4-(1-propenyl)benzene, (E)-
CCRIS 6211
1-Methoxy-4-[1-propenyl]benzene #
Anisole, trans-
HSDB 1427
|trans|-Anethole
NCGC00091493-01
Benzene, 1-methoxy-4-(propenyl)-
EINECS 203-205-5
EINECS 256-753-2
EPA Pesticide Chemical Code 015604
BRN 0774229
Benzene, 1-methoxy-4-(propen-1-yl)-
trans-Anethole, 99%
ANETHOLE [INCI]
ANETHOLE [FCC]
AI3-00380
ANETHOLE [II]
ANETHOLE [MI]
4-trans-propenyl-anisole
ANETHOLE [VANDF]
Spectrum5_000727
ANETHOLE [USP-RS]
ANETHOLE [WHO-DD]
ANETHOLE, (E)-
EC 224-052-0
ghl.PD_Mitscher_leg0.12
SCHEMBL48599
BSPBio_002818
trans-p-Methoxypropenylbenzene
2-06-00-00523 (Beilstein Handbook Reference)
SPECTRUM1503705
TRANS-ANETHOLE [FHFI]
WLN: 2U1R DO1
Anethol, natural, 99%, FG
A79C64YD3Q
CHEMBL452630
WLN: 2U1R DO1 -T
HMS1922I20
HMS2089P20
HMS2093I09
HMS3885E16
Pharmakon1600-01503705
trans-Anethole, analytical standard
HY-B0900
NSC-4018
Tox21_111139
Tox21_202001
Tox21_202282
Tox21_300132
BBL027751
CCG-38720
NSC209529
NSC758626
s3779
STK801277
trans-p-Methoxy-.beta.-methylstyrene
trans-Anethole, >=99%, FCC, FG
AKOS000121299
Tox21_111139_1
DS-2756
NSC-758626
methyl 4-(prop-1-en-1-yl)phenyl ether
NCGC00091493-02
NCGC00091493-03
NCGC00091493-04
NCGC00091493-05
NCGC00091493-06
NCGC00091493-07
NCGC00091493-09
NCGC00254015-01
NCGC00259550-01
NCGC00259831-01
AC-34207
LS-13792
SBI-0052758.P002
trans-Anethole, purum, >=98.0% (GC)
NS00001178
P0494
S3990
EN300-18430
Benzene, 1-methoxy-4-(1E)-1-propen-1-yl-
D02377
D70168
AB00053256-02
AB00053256_03
EN300-1695718
A873002
Q255564
(E)-ANETHOLE (CONSTITUENT OF MYRRH) [DSC]
Q-201853
SR-05000001866-1
SR-05000001866-2
W-108812
BRD-K49060658-001-01-5
trans-Anethole, primary pharmaceutical reference standard
Z2315575049
Anethole, United States Pharmacopeia (USP) Reference Standard
BENZENE,1-METHOXY,4-PROPENYL(TRANS) TRANS ANETHOL
InChI=1/C10H12O/c1-3-4-9-5-7-10(11-2)8-6-9/h3-8H,1-2H3/b4-3
trans-Anethole, Pharmaceutical Secondary Standard; Certified Reference Material
26795-32-4
Microorganism:

Yes

IUPAC name1-methoxy-4-[(E)-prop-1-enyl]benzene
SMILESCC=CC1=CC=C(C=C1)OC
InchiInChI=1S/C10H12O/c1-3-4-9-5-7-10(11-2)8-6-9/h3-8H,1-2H3/b4-3+
FormulaC10H12O
PubChem ID637563
Molweight148.2
LogP3.3
Atoms11
Bonds2
H-bond Acceptor1
H-bond Donor0
Chemical Classificationbenzenoids aromatic compounds ethers phenols
CHEBI-ID35616
Supernatural-IDSN0335873-02

mVOC Specific Details

Boiling Point
DegreeReference
234 °C peer reviewed
Volatilization
The Henry's Law constant for anethole can be estimated to be 7.18X10-5 atm-cu m/mole using a structure estimation method(1). This value of Henry's Law constant indicates that volatilization from water is not rapid but possibly significant(2). Based on this Henry's Law constant, the volatilization half-life from a model river (1 m deep flowing 1 m/sec with a wind velocity of 3 m/sec) can be estimated to be about 18 hours(2). The volatilization half-life from a model environmental lake (1 meter deep) can be estimated to be about 9 days(3).
Literature: (1) Meylan WM, Howard PH; Environ Toxicol Chem 10: 1283-93 (1991) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods Washington DC: Amer Chem Soc p.1515 to 15-29 (1990)
Soil Adsorption
Using a structure estimation method based on molecular connectivity indexes, the Koc for anethole can be estimated to be about 680(1). The Koc for anethole can be estimated to be about 327 based on an experimental water solubility of 111 mg/L(3) and a regression derived equation(2). According to a suggested classification scheme(4), these estimated Koc values suggest that anethole has medium to low soil mobility.
Literature: (1) Meylan WM et al; Environ Sci Technol 28: 459-65 (1992) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington DC: Amer Chem Soc pp. 4-9, 5-4, 5-10, 7-4, 7-5, 15-15 to 15-32 (1990) (3) Yalkowsky SH; Arizona Database of Aqueous Solubilities. Univ of AZ, College of Pharmacy (1989) (4) Swann RL et al; Res Rev 85: 17-28 (1983)
Vapor Pressure
PressureReference
5.45 Pa @ 294 deg KDaubert, T.E., R.P. Danner. Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, D.C.: Taylor and Francis, 1989.
Massbank-Links

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
EukaryotaTuber Melanosporumn/aAgricultural Centre of Castilla and León Community (Monasterio de la Santa Espina, Valladolid, Spain) and Navaleno (Soria, Spain).Diaz et al. 2003
EukaryotaGanoderma Lucidumnasaprophytic on deciduous treesCampos Ziegenbein et al. 2006
EukaryotaMeyerozyma GuilliermondiiXiong et al. 2023
EukaryotaSaccharomyces CerevisiaeJi et al. 2024
ProkaryotaPediococcus AcidilacticiMockus et al. 2024
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
EukaryotaTuber Melanosporumn/an/ano
EukaryotaGanoderma LucidumnaGC/MSno
EukaryotaMeyerozyma GuilliermondiiYEPD, 10 g/L yeast extrac, 20 g/L peptone, 20 g dextroseGC-MS and GC-IMSno
EukaryotaSaccharomyces CerevisiaeSauce Meat during StorageSPME–GC–MSno
ProkaryotaPediococcus Acidilacticilentils (Lens culinaris)SPME/ICP-MSno


4-hydroxy-3,5-dimethoxybenzoic Acid

Mass-Spectra

Compound Details

Synonymous names
SYRINGIC ACID
530-57-4
4-Hydroxy-3,5-dimethoxybenzoic acid
3,5-Dimethoxy-4-hydroxybenzoic acid
Cedar acid
Gallic acid 3,5-dimethyl ether
Benzoic acid, 4-hydroxy-3,5-dimethoxy-
NSC 2129
3,5-Dimethoxy-4-hydroxybenzyl acid
EINECS 208-486-8
BRN 2115262
UNII-E390O181H5
CHEBI:68329
AI3-24376
NSC-2129
MFCD00002552
4-Hydroxy-3,5-dimethoxy-benzoic acid
E390O181H5
CHEMBL1414
DTXSID0060191
4-10-00-01995 (Beilstein Handbook Reference)
4-Hydroxy-3,5-dimethoxybenzoicacid
2,6-DIMETHOXY-4-CARBOXYPHENOL
3,5-dimethoxy-4-oxidanyl-benzoic acid
Syringlicacid
SYRA
SpecPlus_000485
Spectrum3_001866
Spectrum5_000963
Syringic acid, >=95%
bmse000607
bmse010206
SCHEMBL42751
BSPBio_003312
SYRINGIC ACID [INCI]
DivK1c_006581
3,5-Dimethyl-4-hydroxybenzoate
DTXCID2041337
3,5-dimethyl ether Gallic Acid
KBio1_001525
KBio3_002814
3,5-Dimethoxy-4-hydroxybenzoate
NSC2129
HMS3885G17
Syringic acid, analytical standard
HY-N0339
BBL012974
BDBM50187132
s3629
STL163855
3,5-dimethoxy-4-hydroxy benzoic acid
AKOS000269664
AC-7975
CCG-214218
MCULE-6314465100
PS-8244
NCGC00178148-01
1ST40130
SY005479
DB-022071
CS-0008899
G0014
NS00001894
EN300-117146
3 pound not5-DIMETHOXY-4-HYDROXYBENZOICACID
Q408428
Q-100604
BRD-K51980294-001-01-9
F3157-0001
Z1255360342
3,5-Dimethoxy-4-hydroxybenzoic acid, 4-Hydroxy-3,5-dimethoxy-benzoic acid
IJP
InChI=1/C9H10O5/c1-13-6-3-5(9(11)12)4-7(14-2)8(6)10/h3-4,10H,1-2H3,(H,11,12
Microorganism:

No

IUPAC name4-hydroxy-3,5-dimethoxybenzoic acid
SMILESCOC1=CC(=CC(=C1O)OC)C(=O)O
InchiInChI=1S/C9H10O5/c1-13-6-3-5(9(11)12)4-7(14-2)8(6)10/h3-4,10H,1-2H3,(H,11,12)
FormulaC9H10O5
PubChem ID10742
Molweight198.17
LogP1
Atoms14
Bonds3
H-bond Acceptor5
H-bond Donor2
Chemical Classificationethers acids benzenoids carboxylic acids aromatic compounds organic acids phenols
CHEBI-ID68329
Supernatural-IDSN0169652

mVOC Specific Details

Boiling Point
DegreeReference
440 median
MS-Links
MS-MS Spectrum 5706 - LC-ESI-QQ (API3000, Applied Biosystems) 40V Negative
MS-MS Spectrum 179962
MS-MS Spectrum 182295
MS-MS Spectrum 5707 - LC-ESI-QQ (API3000, Applied Biosystems) 50V Negative
MS-MS Spectrum 239547
MS-MS Spectrum 201838
MS-MS Spectrum 179963
MS-MS Spectrum 5705 - LC-ESI-QQ (API3000, Applied Biosystems) 30V Negative
MS-MS Spectrum 182297
MS-MS Spectrum 201839
MS-MS Spectrum 5703 - LC-ESI-QQ (API3000, Applied Biosystems) 10V Negative
MS-MS Spectrum 179961
MS-MS Spectrum 1990 - Quattro_QQQ 10V N/A delivery=Flow_Injection analyzer=Triple_Quad
MS-MS Spectrum 182296
MS-MS Spectrum 1991 - Quattro_QQQ 25V N/A delivery=Flow_Injection analyzer=Triple_Quad
MS-MS Spectrum 1992 - Quattro_QQQ 40V N/A delivery=Flow_Injection analyzer=Triple_Quad
MS-MS Spectrum 5704 - LC-ESI-QQ (API3000, Applied Biosystems) 20V Negative
MS-Links
1D-NMR-Links
Massbank-Links

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
EukaryotaAgaricus BlazeinaKoreaKim et al. 2008
EukaryotaSparassis CrispanaKoreaKim et al. 2008
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
EukaryotaAgaricus BlazeinaHPLCyes
EukaryotaSparassis CrispanaHPLCyes


4-hydroxy-3-methoxybenzoic Acid

Mass-Spectra

Compound Details

Synonymous names
Vanillic acid
4-HYDROXY-3-METHOXYBENZOIC ACID
121-34-6
Acide vanillique
p-Vanillic acid
Benzoic acid, 4-hydroxy-3-methoxy-
3-Methoxy-4-hydroxybenzoic acid
Vanillate
m-Anisic acid, 4-hydroxy-
VanillicAcid
Protocatechuic acid, 3-methyl ester
NSC 3987
NSC 674322
4-hydroxy-3-methoxy-Benzoic acid
UNII-GM8Q3JM2Y8
4-Hydroxy-3-methoxybenzoate
EINECS 204-466-8
GM8Q3JM2Y8
MFCD00002551
BRN 2208364
CHEBI:30816
AI3-19542
NSC-3987
NSC-674322
VA
4-Hydroxy-3-methoxybenzoicacid
CHEMBL120568
DTXSID6059522
FEMA NO. 3988
DROXIDOPA METABOLITE (VA)
4-hydroxy-3-methoxy benzoic acid
2-METHOXY-4-CARBOXYPHENOL
NSC674322
M-METHOXY-P-HYDROXY-BENZOIC ACID
Acid, Vanillic
VA (VAN)
VNL
4-hydroxy-m-Anisic acid
Vanillinsaure
p-Vanillate
Vanilic acid
4 Hydroxy 3 methoxybenzoic Acid
p Hydroxy m methoxy benzoic Acid
p-Hydroxy-m-methoxy-benzoic Acid
Acid, 4-Hydroxy-3-methoxybenzoic
Acid, p-Hydroxy-m-methoxy-benzoic
Vanillic Acid,(S)
4-hydroxy-m-Anisate
Vanillic acid (M2)
Vanillic acid, 97%
bmse000486
bmse000614
bmse010205
WLN: QVR DQ CO1
VANILLIC ACID [MI]
3-Methoxy-4-hydroxybenzoate
SCHEMBL26179
VANILLIC ACID [INCI]
MLS000574833
4-hydroxy-3-methoxy-Benzoate
Vanillic acid, >=97%, FG
4-hydroxy-3methoxy benzoic acid
DTXCID1033668
4-hydroxyl-3-methoxybenzoic acid
NSC3987
4- hydroxy-3-methoxybenzoic acid
HMS2197E16
Protocatechuic acid 3-methyl ester
HY-N0708
STR02334
BBL011982
BDBM50337364
CK2172
s5343
STL163472
AKOS000113195
CCG-266343
MCULE-2667517874
NCGC00247610-01
1ST40128
AC-11841
BP-13246
SMR000156289
SY001450
DB-003804
Vanillic acid, purum, >=97.0% (HPLC)
AM20050239
CS-0009728
NS00014581
V0017
4-HYDROXY-3-METHOXYBENZOIC ACID [FHFI]
C06672
EN300-105765
Vanillic acid, Vetec(TM) reagent grade, 97%
A804715
Q419672
Q-201921
Z381356666
Vanillic acid, certified reference material, TraceCERT(R)
3E9555E5-85F5-4FCE-A429-5182E959C6A3
InChI=1/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11
Microorganism:

No

IUPAC name4-hydroxy-3-methoxybenzoic acid
SMILESCOC1=C(C=CC(=C1)C(=O)O)O
InchiInChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11)
FormulaC8H8O4
PubChem ID8468
Molweight168.15
LogP1.4
Atoms12
Bonds2
H-bond Acceptor4
H-bond Donor2
Chemical Classificationethers acids benzenoids organic acids aromatic compounds carboxylic acids phenols
CHEBI-ID30816
Supernatural-IDSN0412802

mVOC Specific Details

MS-Links
MS-MS Spectrum 181257
MS-MS Spectrum 201349
MS-MS Spectrum 178934
MS-MS Spectrum 703 - Quattro_QQQ 40V Negative delivery=Flow_Injection analyzer=Triple_Quad
MS-MS Spectrum 201344
MS-MS Spectrum 4104 - LC-ESI-QQ (API3000, Applied Biosystems) 40V Negative
MS-MS Spectrum 181258
MS-MS Spectrum 701 - Quattro_QQQ 10V Negative delivery=Flow_Injection analyzer=Triple_Quad
MS-MS Spectrum 201346
MS-MS Spectrum 201348
MS-MS Spectrum 201343
MS-MS Spectrum 4105 - LC-ESI-QQ (API3000, Applied Biosystems) 50V Negative
MS-MS Spectrum 201350
MS-MS Spectrum 702 - Quattro_QQQ 25V Negative delivery=Flow_Injection analyzer=Triple_Quad
MS-MS Spectrum 178932
MS-MS Spectrum 4103 - LC-ESI-QQ (API3000, Applied Biosystems) 30V Negative
MS-MS Spectrum 178933
MS-MS Spectrum 181259
MS-MS Spectrum 201347
MS-MS Spectrum 4102 - LC-ESI-QQ (API3000, Applied Biosystems) 20V Negative
MS-MS Spectrum 4100 - EI-B (HITACHI M-80) Positive
MS-MS Spectrum 4101 - LC-ESI-QQ (API3000, Applied Biosystems) 10V Negative
MS-MS Spectrum 201345
1D-NMR-Links
Massbank-Links

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
EukaryotaSparassis CrispanaKoreaKim et al. 2008
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
EukaryotaSparassis CrispanaHPLCyes


Methyl (Z)-N-hydroxybenzenecarboximidate

Compound Details

Synonymous names
Oxime-, methoxy-phenyl-_
67160-14-9
Methyl N-hydroxybenzimidate
SCHEMBL8530447
HUYDCTLGGLCUTE-HJWRWDBZSA-N
Methyl N-hydroxybenzenecarboximidoate #
methyl (z)-N-hydroxybenzenecarboximidate
Benzenecarboximidic acid, N-hydroxy-, methyl ester
Microorganism:

Yes

IUPAC namemethyl (Z)-N-hydroxybenzenecarboximidate
SMILESCOC(=NO)C1=CC=CC=C1
InchiInChI=1S/C8H9NO2/c1-11-8(9-10)7-5-3-2-4-6-7/h2-6,10H,1H3/b9-8-
FormulaC8H9NO2
PubChem ID9602988
Molweight151.16
LogP2
Atoms11
Bonds2
H-bond Acceptor3
H-bond Donor1
Chemical Classificationethers aromatic compounds nitrogen compounds benzenoids oximes

mVOC Specific Details


Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaBacillus SubtilisNAGao et al. 2018
ProkaryotaAcinetobacter RadioresistensNATimm et al. 2018
ProkaryotaStaphylococcus EpidermidisNATimm et al. 2018
ProkaryotaPseudomonas AeruginosaNATimm et al. 2018
EukaryotaFusarium Acuminatumroots of two species of the Brassicaceae family Microthlaspi perfoliatum and Microthlaspi erraticumSchenkel et al. 2018
EukaryotaFusarium Oxysporumroots of two species of the Brassicaceae family Microthlaspi perfoliatum and Microthlaspi erraticumSchenkel et al. 2018
ProkaryotaPseudomonas Sp.antifungal activity against Thielaviopsis ethacetica mycelial growthBrazilian Biorenewables National Laboratory – LNBR/CNPEM Microorganism Collection, Campinas, SP; isolatedfrom soil and roots of highly productive sugarcane-producing regions; BrazilFreitas et al. 2022
ProkaryotaEscherichia ColiNACeleiro et al. 2020
ProkaryotaBacillus AmyloliquefaciensAgriculture University of Nanjing, ChinaTahir et al. 2017
ProkaryotaShewanella Algaenasea sediment in east China coastGong et al. 2015
ProkaryotaPedobacter Sp.narhizosphere of Marram grass in sandy dune soils, NetherlandsGarbeva et al. 2014
EukaryotaAscocoryne Sarcoidesn/aNAMallette et al.  2012
EukaryotaZygosaccharomyces RouxiiNANAPei et al. 2022
EukaryotaSaccharomyces CerevisiaeNANAHarris et al. 2021
ProkaryotaBacillus ThuringiensisKoilybayeva et al. 2023
ProkaryotaBacillus ToyonensisKoilybayeva et al. 2023
ProkaryotaBacillus AcidiproducensKoilybayeva et al. 2023
ProkaryotaBacillus CereusKoilybayeva et al. 2023
ProkaryotaBacillus SafensisKoilybayeva et al. 2023
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaBacillus SubtilisLuria-Bertani (LB) agarHS / SPME / GC-MSno
ProkaryotaAcinetobacter RadioresistensMOPS glucoseSPME, GC-MSno
ProkaryotaStaphylococcus EpidermidisTSASPME, GC-MSno
ProkaryotaStaphylococcus EpidermidisMOPS glucose+EZSPME, GC-MSno
ProkaryotaPseudomonas AeruginosaMOPS glucose+EZSPME, GC-MSno
EukaryotaFusarium AcuminatumMalt extractSPME, GC-MSno
EukaryotaFusarium OxysporumMalt extractSPME, GC-MSno
ProkaryotaPseudomonas Sp.ANGLE mediaHS-SPME/GC-MSno
ProkaryotaPseudomonas Sp.LB media, ANGLE mediaHS-SPME/GC-MSno
ProkaryotaEscherichia ColiSPME/GC-MSno
ProkaryotaBacillus AmyloliquefaciensLBSPME-GC-MSno
ProkaryotaShewanella AlgaeNA mediumSPME-GC/MSno
ProkaryotaPedobacter Sp.sand containing artificial root exudatesGC/MSno
EukaryotaAscocoryne SarcoidesMinimal mediumPTR-MS and SPME GC-MSno
EukaryotaZygosaccharomyces RouxiiYPD mediumGC-MSno
EukaryotaSaccharomyces Cerevisiaemalt extract brothHS-SPME with GC-MSno
ProkaryotaBacillus Thuringiensisbacteriological agar (BA, 15 g/L), gelatin peptone (GP, 5 g/L), and meat extract (ME, 3 g/L)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


(1S,2S,5R,6S,9R)-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,5]dodecane

Compound Details

Synonymous names
Guaiane oxide
Guaioxide
20149-50-2
2H-3,9a-Methanocyclopent[b]oxocin, octahydro-2,2,6,9-tetramethyl-, (3R,6S,6aR,9S,9aS)-
2H-3,9a-Methanocyclopent(b)oxocin, octahydro-2,2,6,9-tetramethyl-, (3R,6S,6aR,9S,9aS)-
DTXSID20885119
GXMJXGUEPXEOGR-WHPHWUKISA-N
Q67879908
Microorganism:

Yes

IUPAC name(1S,2S,5R,6S,9R)-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,5]dodecane
SMILESCC1CCC2CC3(C1CCC3C)OC2(C)C
InchiInChI=1S/C15H26O/c1-10-5-7-12-9-15(16-14(12,3)4)11(2)6-8-13(10)15/h10-13H,5-9H2,1-4H3/t10-,11-,12+,13+,15-/m0/s1
FormulaC15H26O
PubChem ID12302138
Molweight222.37
LogP4
Atoms16
Bonds0
H-bond Acceptor1
H-bond Donor0
Chemical Classificationethers heterocyclic compounds terpenes oxides
Supernatural-IDSN0117966-10

mVOC Specific Details


Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaStreptomyces Sp.n/aNADickschat et al. 2005_2
ProkaryotaStigmatella Aurantiacan/aNADickschat et al. 2005_5
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaStreptomyces Sp.n/an/ano
ProkaryotaStigmatella Aurantiacan/an/ano


2-methoxyacetic Acid

Compound Details

Synonymous names
METHOXYACETIC ACID
2-Methoxyacetic acid
625-45-6
Acetic acid, methoxy-
Methoxyethanoic acid
Acetic acid, 2-methoxy-
CH3OCH2COOH
Methoxyacetlc acid
methoxy-acetic acid
F11T1H7Q7W
DTXSID1031591
NSC-7300
DTXCID9011591
CAS-625-45-6
2-MethoxyaceticAcid
CCRIS 6518
NSC 7300
EINECS 210-894-6
BRN 0635800
UNII-F11T1H7Q7W
AI3-24152
methoxy acetic acid
MFCD00004308
2-methoxy acetic acid
2-methoxy-acetic acid
(methyloxy)acetic acid
alpha-methoxyacetic acid
Methoxyacetic acid, 98%
EC 210-894-6
CHEMBL1697714
AMY4059
NSC7300
CHEBI:132098
HY-Y1009
STR04664
Tox21_201571
Tox21_303516
Methoxyacetic acid (ACD/Name 4.0)
AKOS000119404
CCG-352130
CS-W020123
MCULE-3945589151
NCGC00090747-01
NCGC00090747-02
NCGC00090747-03
NCGC00257369-01
NCGC00259120-01
M0827
NS00009545
EN300-20233
D77874
Methoxyacetic acid, analytical reference material
J-509848
Q20054532
F2191-0090
Z104477404
InChI=1/C3H6O3/c1-6-2-3(4)5/h2H2,1H3,(H,4,5
Microorganism:

Yes

IUPAC name2-methoxyacetic acid
SMILESCOCC(=O)O
InchiInChI=1S/C3H6O3/c1-6-2-3(4)5/h2H2,1H3,(H,4,5)
FormulaC3H6O3
PubChem ID12251
Molweight90.08
LogP-0.3
Atoms6
Bonds2
H-bond Acceptor3
H-bond Donor1
Chemical Classificationethers carboxylic acids organic acids
CHEBI-ID132098
Supernatural-IDSN0329331

mVOC Specific Details

Boiling Point
DegreeReference
202.77777777777777 median, REST, convertet to C
Massbank-Links

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaLactobacillus PlantarumNAYang et al. 2022
EukaryotaMeyerozyma GuilliermondiiXiong et al. 2023
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaLactobacillus Plantarumginkgo biloba kernel juicetriple quadrupole GC-MSno
EukaryotaMeyerozyma GuilliermondiiYEPD, 10 g/L yeast extrac, 20 g/L peptone, 20 g dextroseGC-MS and GC-IMSno


3-methoxy-2-methyl-5-(2-methylpropyl)pyrazine

Compound Details

Synonymous names
5-Isobutyl-3-methoxy-2-methylpyrazine
3-methoxy-2-methyl-5-(2-methylpropyl)pyrazine
SCHEMBL16432838
CHEBI:214128
Microorganism:

Yes

IUPAC name3-methoxy-2-methyl-5-(2-methylpropyl)pyrazine
SMILESCC1=NC=C(N=C1OC)CC(C)C
InchiInChI=1S/C10H16N2O/c1-7(2)5-9-6-11-8(3)10(12-9)13-4/h6-7H,5H2,1-4H3
FormulaC10H16N2O
PubChem ID11679914
Molweight180.25
LogP2.1
Atoms13
Bonds3
H-bond Acceptor3
H-bond Donor0
Chemical Classificationethers heterocyclic compounds pyrazines aromatic compounds nitrogen compounds
CHEBI-ID214128
Supernatural-IDSN0164384

mVOC Specific Details


Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaChondromyces Crocatusn/aNorth SeaDickschat et al. 2005_6
ProkaryotaChondromyces Crocatusn/aNADickschat et al. 2005_6
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaChondromyces CrocatusVY/2-(yeast-) agar, CY-(peptone-) agarCLSA and SPME headspace/ GC-ms methods were usedno
ProkaryotaChondromyces Crocatusn/an/ano