Results for:
Species: Antrodia camphorata

2,4,5-trimethoxybenzaldehyde

Mass-Spectra

Compound Details

Synonymous names
2,4,5-TRIMETHOXYBENZALDEHYDE
4460-86-0
Asaraldehyde
Asarylaldehyde
Asaronaldehyde
Azarylaldehyde
Gazarin
3,4,6-Trimethoxybenzaldehyde
Benzaldehyde, 2,4,5-trimethoxy-
14374-62-0
NSC 89299
2,4,5-trimethoxy-benzaldehyde
NCI-C61632
MFCD00003312
NDU8J2Q00D
2,4,5-trimethoxylbenzaldehyde
2,4,5-Trimethoxy benzaldehyde
DTXSID1022217
NSC-89299
NCGC00091253-05
SMR000112148
CCRIS 1296
HSDB 4502
EINECS 224-713-3
UNII-NDU8J2Q00D
BRN 1951403
AI3-36671
Acrolein(Propenal)
Spectrum_000818
Spectrum2_000386
Spectrum3_000170
Spectrum4_001759
Spectrum5_000618
2,5-Trimethoxybenzaldehyde
3,6-Trimethoxybenzaldehyde
Asaraldehyde (Asaronaldehyde)
BSPBio_001639
KBioGR_002238
KBioSS_001298
SPECTRUM200208
4-08-00-02715 (Beilstein Handbook Reference)
MLS002473312
MLS002695891
MLS006011864
2,4,5-Trimethoxybenzaldheyde
SCHEMBL333451
SPBio_000571
2,4,5-Trimethoxy-benzaldehyd
3,4, 6-Trimethoxybenzaldehyde
DTXCID702217
CHEMBL1164301
2,4,5-tri-methoxy benzaldehyde
KBio2_001298
KBio2_003866
KBio2_006434
KBio3_001139
CHEBI:113543
Asarylaldehyde, analytical standard
BCPP000436
HMS1922P08
HMS2268O16
HMS3656M12
HMS3884N06
BCP02914
NSC89299
Tox21_400070
BBL011033
CCG-38657
CK2093
s2531
STK802187
2,4,5-Trimethoxybenzaldehyde, 98%
AKOS000119399
AC-4247
BCP9000230
CS-6035
MCULE-7174618286
PS-6109
SDCCGMLS-0066425.P001
NCGC00091253-01
NCGC00091253-02
NCGC00091253-03
NCGC00091253-04
NCGC00091253-06
NCGC00091253-07
TRIMETHOXYBENZALDEHYDE, 2,4,5-
SY015794
2,4,5-Trimethoxybenzaldehyde, 9CI, 8CI
BCP0726000304
CAS-4460-86-0
DB-051236
HY-100580
2,4,5-TRIMETHOXYBENZALDEHYDE [HSDB]
NS00015122
SW219241-1
T1172
EN300-20248
A26620
AP-065/41884113
SR-05000002433
Q-100162
SR-05000002433-1
BRD-K88219015-001-02-5
BRD-K88219015-001-05-8
Q27194435
F2190-0582
Z104477478
2,4,5-Trimethoxybenzaldehyde, Vetec(TM) reagent grade, 98%
InChI=1/C10H12O4/c1-12-8-5-10(14-3)9(13-2)4-7(8)6-11/h4-6H,1-3H
Microorganism:

No

IUPAC name2,4,5-trimethoxybenzaldehyde
SMILESCOC1=CC(=C(C=C1C=O)OC)OC
InchiInChI=1S/C10H12O4/c1-12-8-5-10(14-3)9(13-2)4-7(8)6-11/h4-6H,1-3H3
FormulaC10H12O4
PubChem ID20525
Molweight196.2
LogP1.3
Atoms14
Bonds4
H-bond Acceptor4
H-bond Donor0
Chemical Classificationbenzenoids aromatic aldehydes aromatic compounds aldehydes benzaldehydes ethers
CHEBI-ID113543
Supernatural-IDSN0140345

mVOC Specific Details

Boiling Point
DegreeReference
140 median, REST, convertet to C
Vapor Pressure
PressureReference
1.13X10-3 mm Hg at 25 deg C (est)US EPA; Estimation Program Interface (EPI) Suite. Ver.3.12. Nov 30, 2004. Available from, as of Feb 19, 2007: http://www.epa.gov/oppt/exposure/pubs/episuitedl.htm
MS-Links
1D-NMR-Links
Massbank-Links

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
EukaryotaAntrodia CamphorataNAChiang et al. 2013
EukaryotaAntrodia CinnamomeaNAChen et al. 2007
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
EukaryotaAntrodia Camphoratano
EukaryotaAntrodia Cinnamomeano


2-butyl-2H-furan-5-one

Compound Details

Synonymous names
5-Butylfuran-2(5H)-one
30336-14-2
5-butyl-2(5H)-furanone
EINECS 250-133-5
(1)-5-Butylfuran-2(5H)-one
2-octen-4-olide
EINECS 274-596-8
SCHEMBL9993726
DTXSID30952684
70404-04-5
NS00050283
Microorganism:

No

IUPAC name2-butyl-2H-furan-5-one
SMILESCCCCC1C=CC(=O)O1
InchiInChI=1S/C8H12O2/c1-2-3-4-7-5-6-8(9)10-7/h5-7H,2-4H2,1H3
FormulaC8H12O2
PubChem ID121779
Molweight140.18
LogP2
Atoms10
Bonds3
H-bond Acceptor2
H-bond Donor0
Chemical Classificationlactones heterocyclic compounds

mVOC Specific Details


Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
EukaryotaAntrodia CamphorataNAChen et al. 2007
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
EukaryotaAntrodia Camphoratano


Methyl 2-(2-methoxyphenyl)acetate

Compound Details

Synonymous names
27798-60-3
Methyl 2-Methoxyphenylacetate
methyl 2-(2-methoxyphenyl)acetate
Methyl (2-methoxyphenyl)acetate
2-Methoxyphenylacetic Acid Methyl Ester
Methyl o-methoxyphenylacetate
Benzeneacetic acid, 2-methoxy-, methyl ester
2-Methoxyphenylacetic acid methyl
MFCD02093479
K3NWF99XPP
NSC-245109
EINECS 248-662-1
UNII-K3NWF99XPP
Acetic acid, (o-methoxyphenyl)-, methyl ester
methyl a-methoxyphenylacetate
Methyl 2-methoxybenzeneacetate
SCHEMBL468013
methyl(2-methoxyphenyl)acetate
Methyl 2-methoxy-benzeneacetate
SCHEMBL6554270
Methoxyphenylaceticacidmethylester
DTXSID60182119
CBA79860
NSC245109
AKOS000296288
AM84149
NSC 245109
s11983
(2-methoxyphenyl)acetic acid methyl ester
AS-66129
SY053750
Methyl ester of o-Methoxyphenylacetic acid
DB-047279
(2-Methoxy-phenyl)-acetic acid methyl ester
CS-0083149
M1329
NS00028369
EN300-748915
A819197
2-Hydroxyphenylacetic acid, methyl ether, methyl ester
Microorganism:

No

IUPAC namemethyl 2-(2-methoxyphenyl)acetate
SMILESCOC1=CC=CC=C1CC(=O)OC
InchiInChI=1S/C10H12O3/c1-12-9-6-4-3-5-8(9)7-10(11)13-2/h3-6H,7H2,1-2H3
FormulaC10H12O3
PubChem ID99590
Molweight180.2
LogP1.8
Atoms13
Bonds4
H-bond Acceptor3
H-bond Donor0
Chemical Classificationbenzenoids esters ethers aromatic compounds

mVOC Specific Details


Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
EukaryotaAntrodia CamphorataNAChiang et al. 2013
EukaryotaAntrodia CinnamomeaNAChen et al. 2007
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
EukaryotaAntrodia Camphoratano
EukaryotaAntrodia Cinnamomeano


Methyl 2-phenylacetate

Mass-Spectra

Compound Details

Synonymous names
METHYL PHENYLACETATE
101-41-7
Methyl 2-phenylacetate
Benzeneacetic acid, methyl ester
Methyl benzeneacetate
Methyl alpha-toluate
Methyl phenylethanoate
Methyl benzeneethanoate
Phenylacetic Acid Methyl Ester
Phenylacetic acid, methyl ester
Acetic acid, phenyl-, methyl ester
FEMA No. 2733
EINECS 202-940-9
UNII-D4PDC41X96
NSC 401667
D4PDC41X96
DTXSID1044352
AI3-01971
NSC-9405
NSC-401667
Phenyl-acetic acid methyl ester
DTXCID9024352
HSDB 8384
EC 202-940-9
Methyl .alpha.-toluate
WLN: 1OV1R
Methyl 2-phenyl acetate
Mephaneine
methyl a-toluate
methy phenylacetate
methyl benzylformate
Methyl-2-phenylacetate
SCHEMBL4675
CHEMBL3189123
2-Phenylacetic acid methyl ester
FEMA 2733
Methyl ester of Phenylacetic acid
NSC9405
CHEBI:167404
METHYL PHENYLACETATE [FCC]
METHYL PHENYLACETATE [FHFI]
alpha-phenylacetic acid methyl ester
Tox21_300792
BBL010506
MFCD00008453
NSC401667
STL146152
AKOS000119976
CS-W018528
MCULE-9593207528
Methyl phenylacetate, analytical standard
NCGC00248170-01
NCGC00254696-01
CAS-101-41-7
HY-76063
Methyl phenylacetate, >=98%, FCC, FG
PD157967
PHENYLACETIC ACID METHYL ESTER [MI]
NS00001353
P0125
D77850
Methyl phenylacetate, ReagentPlus(R), >=99%
Q390681
Methyl phenylacetate, Vetec(TM) reagent grade, 98%
Flavor and Extract Manufacturers' Association No. 2733
InChI=1/C9H10O2/c1-11-9(10)7-8-5-3-2-4-6-8/h2-6H,7H2,1H
Microorganism:

Yes

IUPAC namemethyl 2-phenylacetate
SMILESCOC(=O)CC1=CC=CC=C1
InchiInChI=1S/C9H10O2/c1-11-9(10)7-8-5-3-2-4-6-8/h2-6H,7H2,1H3
FormulaC9H10O2
PubChem ID7559
Molweight150.17
LogP1.8
Atoms11
Bonds3
H-bond Acceptor2
H-bond Donor0
Chemical Classificationbenzenoids esters aromatic compounds
CHEBI-ID167404
Supernatural-IDSN0054025

mVOC Specific Details

Boiling Point
DegreeReference
215 °C peer reviewed
Volatilization
The Henry's Law constant for methyl phenylacetate is estimated as 1.4X10-5 atm-cu m/mole(SRC) using a fragment constant estimation method(1). This Henry's Law constant indicates that methyl phenylacetate is expected to volatilize from water surfaces(2). 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 2 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 28 days(SRC). Methyl phenylacetate's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). Methyl phenylacetate has a vapor pressure of 0.13 mm Hg(4) and exists as a liquid at environmental standard temperature and pressure; therefore, methyl phenylacetate may volatilize from dry soil(SRC).
Soil Adsorption
The Koc of methyl phenylacetate is estimated as 74(SRC), using a log Kow of 1.83(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that methyl phenylacetate is expected to have high mobility in soil.
MS-Links
1D-NMR-Links
Massbank-Links

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaMycobacterium TuberculosisNANASyhre and Chambers 2008
ProkaryotaMycobacterium BovisNANASyhre and Chambers 2008
ProkaryotaMycobacterium AviumNANASyhre and Chambers 2008
ProkaryotaCoraliitalea Coraliiisolate from the algal Chromera velia CCAP 1602/1Koteska et al. 2023
ProkaryotaMycobacterium Tuberculosisn/aRespiratory clinical isolates (Canterbury Health Laboratories, Christchurch, New Zealand)Syhre et al. 2008
EukaryotaAntrodia CamphorataNAChiang et al. 2013
EukaryotaAntrodia CinnamomeaNAChen et al. 2007
EukaryotaGloeophyllum OdoratumNAKahlos et al. 1994
EukaryotaGloeophyllum OdoratumnaSachsenwald near HamburgRösecke et al. 2000
ProkaryotaSalinispora Tropicanamarine sedimentGroenhagen et al. 2016
EukaryotaMetschnikowia HawaiiensisNANALjunggren et al. 2019
EukaryotaSaccharomyces CerevisiaeNANAGe et al. 2021
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaMycobacterium Tuberculosissheep blood agarSPME/GC-MSno
ProkaryotaMycobacterium TuberculosisBacT/Alert® MPSPME/GC-MSno
ProkaryotaMycobacterium BovisLG + glycerolSPME/GC-MSno
ProkaryotaMycobacterium AviumBacT/Alert® MPSPME/GC-MSno
ProkaryotaMycobacterium TuberculosisLG + glycerolSPME/GC-MSno
ProkaryotaMycobacterium Bovissheep blood agarSPME/GC-MSno
ProkaryotaMycobacterium AviumLG + glycerolSPME/GC-MSno
ProkaryotaMycobacterium BovisBacT/Alert® MPSPME/GC-MSno
ProkaryotaCoraliitalea Coraliimarine broth agarOSSA/GC-MSno
ProkaryotaMycobacterium TuberculosisLoewenstein-Jensen/Glycerol, sheep blood agar and BacT/Alerts MPSolid phase micro-extraction (SPME), GC/MS-MSno
EukaryotaAntrodia Camphoratano
EukaryotaAntrodia Cinnamomeano
EukaryotaGloeophyllum Odoratumno
EukaryotaGloeophyllum OdoratumnaGC/MSno
ProkaryotaSalinispora Tropicaseawater-based A1GC/MSno
EukaryotaMetschnikowia Hawaiiensisliquid YPD mediumGC-MSno
EukaryotaSaccharomyces Cerevisiaegrape juiceLC-15C HPLCno


2-methylpropyl Propanoate

Mass-Spectra

Compound Details

Synonymous names
Isobutyl propionate
540-42-1
Isobutyl propanoate
2-METHYLPROPYL PROPANOATE
Propanoic acid, 2-methylpropyl ester
Propionic Acid Isobutyl Ester
2-Methylpropyl propionate
Propionic acid, isobutyl ester
2-Methyl-1-propyl propanoate
FEMA No. 2212
iso-Butyl n-propionate
8Q382JSY9T
Isobutyl ester of propanoic acid
NSC-8450
WE(3:0(2Me)/3:0)
Isobutyl propionate (natural)
NSC 8450
EINECS 208-746-0
UN2394
BRN 1745554
UNII-8Q382JSY9T
isobutylpropionat
AI3-28238
Propanoic acid 2-methylpropyl ester
Isobutyl propionate, 98%
Isobutyl propionate [UN2394] [Flammable liquid]
SCHEMBL124736
DTXSID8060240
ISOBUTYL PROPIONATE [MI]
WLN: 2VO1Y1&1
CHEBI:88813
FEMA 2212
NSC8450
ISOBUTYL PROPIONATE [FHFI]
Isobutyl propionate, >=98%, FG
LMFA07010567
MFCD00009307
AKOS015895155
MCULE-4196106578
UN 2394
Isobutyl propionate, natural, 98%, FG
LS-13343
NS00012687
P0506
Isobutyl propionate [UN2394] [Flammable liquid]
Q27160785
InChI=1/C7H14O2/c1-4-7(8)9-5-6(2)3/h6H,4-5H2,1-3H
Microorganism:

Yes

IUPAC name2-methylpropyl propanoate
SMILESCCC(=O)OCC(C)C
InchiInChI=1S/C7H14O2/c1-4-7(8)9-5-6(2)3/h6H,4-5H2,1-3H3
FormulaC7H14O2
PubChem ID10895
Molweight130.18
LogP2.2
Atoms9
Bonds4
H-bond Acceptor2
H-bond Donor0
Chemical Classificationesters
CHEBI-ID88813
Supernatural-IDSN0100042

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaKlebsiella PneumoniaeNARees et al. 2017
ProkaryotaXanthomonas Campestrisn/aNAWeise et al. 2012
EukaryotaAntrodia CamphorataNAChen et al. 2007
EukaryotaHanseniaspora UvarumNANAGe et al. 2021
EukaryotaSaccharomycopsis CrataegensisNANAGe et al. 2021
EukaryotaMetschnikowia PulcherrimaNANAGe et al. 2021
EukaryotaPichia KluyveriNANAGe et al. 2021
EukaryotaRhodosporidiobolus LusitaniaeNANAGe et al. 2021
EukaryotaCryptococcus WieringaeNANAMozūraitis et al. 2022
EukaryotaHanseniaspora UvarumNANAMozūraitis et al. 2022
EukaryotaPichia KudriavzeviiNANAMozūraitis et al. 2022
EukaryotaPichia FermentansNANAMozūraitis et al. 2022
EukaryotaPichia KluyveriNANAMozūraitis et al. 2022
EukaryotaSaccharomyces ParadoxusNANAMozūraitis et al. 2022
EukaryotaTorulaspora DelbrueckiiNANAMozūraitis et al. 2022
EukaryotaPichia AnomalaNANAMozūraitis et al. 2022
EukaryotaMetschnikowia PulcherrimaNANAMozūraitis et al. 2022
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaKlebsiella PneumoniaeLBSPME / GCxGC-TOFMSno
ProkaryotaXanthomonas CampestrisNBIIClosed airflow-system/GC-MS and PTR-MSno
EukaryotaAntrodia Camphoratano
EukaryotaHanseniaspora Uvarumgrape juiceLC-15C HPLCno
EukaryotaSaccharomycopsis Crataegensisgrape juiceLC-15C HPLCno
EukaryotaMetschnikowia Pulcherrimagrape juiceLC-15C HPLCno
EukaryotaPichia Kluyverigrape juiceLC-15C HPLCno
EukaryotaRhodosporidiobolus Lusitaniaegrape juiceLC-15C HPLCno
EukaryotaCryptococcus WieringaeYPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar)SPME-GC-MSno
EukaryotaHanseniaspora UvarumYPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar)SPME-GC-MSno
EukaryotaPichia KudriavzeviiYPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar)SPME-GC-MSno
EukaryotaPichia FermentansYPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar)SPME-GC-MSno
EukaryotaPichia KluyveriYPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar)SPME-GC-MSno
EukaryotaSaccharomyces ParadoxusYPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar)SPME-GC-MSno
EukaryotaTorulaspora DelbrueckiiYPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar)SPME-GC-MSno
EukaryotaPichia AnomalaYPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar)SPME-GC-MSno
EukaryotaMetschnikowia PulcherrimaYPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar)SPME-GC-MSno