Results for:
Species: Gloeophyllum odoratum

Methyl 2-phenylacetate

Mass-Spectra

Compound Details

Synonymous names
Methyl benzeneethanoate
Methyl benzeneacetate
Methyl phenylethanoate
METHYL PHENYLACETATE
CRZQGDNQQAALAY-UHFFFAOYSA-N
Phenylacetic acid methyl
Methyl benzene acetate
Methyl phenylacetate, analytical standard
Methyl alpha-toluate
methyl phenyl acetate
Phenylacetic Acid Methyl Ester
alpha-phenylacetic acid methyl ester
AC1Q5ZUJ
Methyl 2-phenylacetate
benzene acetic acid methyl ester
Benzeneacetic acid, methyl ester
phenyl acetic acid methyl ester
Phenyl-acetic acid methyl ester
Phenylacetic acid, methyl ester
AC1L1P1D
Methyl 2-phenyl acetate
2-Phenylacetic acid methyl ester
SCHEMBL4675
Methyl alpha-toluate; Phenylacetic acid methyl ester
KSC175C1T
NSC9405
Methyl .alpha.-toluate
CTK0H5119
D4PDC41X96
P0125
EBD50083
WLN: 1OV1R
RP17360
ZINC388061
UNII-D4PDC41X96
BBL010506
DTXSID1044352
NSC-9405
NSC401667
OR034300
AK163377
SBB058223
STL146152
ZB011258
LS-2954
CHEMBL3189123
ACMC-2097v7
CJ-03094
SC-26761
ANW-14465
DSSTox_GSID_44352
AN-24576
AB1011175
KB-54814
MFCD00008453
DSSTox_CID_24352
ZINC00388061
BB_SC-7169
DSSTox_RID_80161
AI3-01971
RTR-000377
Acetic acid, phenyl-, methyl ester
NSC-401667
NSC 401667
ST24047740
ST50824226
TR-000377
Methyl phenylacetate, ReagentPlus(R), >=99%
I14-7331
AKOS000119976
FT-0653159
TRA-0184135
FEMA No. 2733
Tox21_300792
Methyl phenylacetate, >=98%, FCC, FG
101-41-7
Methyl phenylacetate, Vetec(TM) reagent grade, 98%
MCULE-9593207528
NCGC00254696-01
NCGC00248170-01
EINECS 202-940-9
CAS-101-41-7
EC 202-940-9
MolPort-001-788-281
InChI=1/C9H10O2/c1-11-9(10)7-8-5-3-2-4-6-8/h2-6H,7H2,1H
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
Molweight150.177
LogP1.76
Atoms21
Bonds21
H-bond Acceptor1
H-bond Donor0
Chemical Classificationbenzenoids esters

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaMycobacterium Tuberculosisn/aRespiratory clinical isolates (Canterbury Health Laboratories, Christchurch, New Zealand)Syhre et al., 2008
Fungi Antrodia CamphorataChiang et al. 2013
Fungi Antrodia CinnamomeaChen et al. 2007
FungiGleophyllum OdoratumnaSachsenwald near HamburgRösecke et al., 2000
Fungi Gloeophyllum OdoratumKahlos et al. 1994
BacteriaSalinispora Tropica CNB-440namarine sedimentGroenhagen et al., 2016
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaMycobacterium TuberculosisLoewenstein-Jensen/Glycerol, sheep blood agar and BacT/Alerts MPSolid phase micro-extraction (SPME), GC/MS-MS
Fungi Antrodia Camphoratano
Fungi Antrodia Cinnamomeano
FungiGleophyllum OdoratumnaGC/MSNo
Fungi Gloeophyllum Odoratumno
BacteriaSalinispora Tropica CNB-440seawater-based A1GC/MS


2,2,4-trimethyl-3-oxabicyclo[2.2.2]octane

Mass-Spectra

Compound Details

Synonymous names
Eucalyptusoil
Cucalyptol
eucaliptol
Eucalyptol
Eucalyptole
Eukalyptol
Cajeputol
Cineolum
eucalytol
WEEGYLXZBRQIMU-UHFFFAOYSA-N
CINEOL
cineole
Eucapur
Soledum
Terpan
Zineol
Eucalyptol, analytical standard
EUCALYPTUS OIL
CNL
Zedoary oil
p-Cineole
AC1L1EEE
OILS EUCALYPTUS
Casella-med brand of cineole
Cineole (Eucalyptol)
Eucalyptol (natural)
Eucalyptol, Ph Helv
Eucalyptol (USAN)
Eucalyptol [USAN]
Eukalyptol [Czech]
GTPL2464
5750AF
Cineole (VAN)
Eucalyptol, 99%
NSC6171
SCHEMBL19622
SCHEMBL41020
CTK6B3326
Eucalyptol [USAN:USP]
HMDB04472
HMS501A15
HSDB 991
RV6J6604TK
1,8-Cineol
1,8-Cineole
BIDD:ER0481
CHEMBL485259
Cineole, European Pharmacopoeia (EP) Reference Standard
DB03852
Eucalyptol, certified reference material, TraceCERT(R)
Eucalyptol, United States Pharmacopeia (USP) Reference Standard
LS-128
1,8-Cineole, primary pharmaceutical reference standard
A19469
Acylated oxime isatin derivative, 19
bmse000523
C09844
CCRIS 3727
D04115
DSSTox_CID_616
HMS2271P04
SPECTRUM1500294
UNII-RV6J6604TK
ZINC967566
BT000181
CHEMBL1231862
CHEMBL1397305
DTXSID4020616
HE033340
HE083136
HE344413
NSC 6171
NSC-6171
NSC760388
p-Menthane,8-epoxy-
SBB057535
ST096004
CHEBI:27961
Eucalyptol, tested according to Ph.Eur.
NCI-C56575
1,8-Cineol;
1,8-Epoxy-p-menthane
1,8-Oxido-p-menthane
AC-20234
AN-23469
BSPBio_002405
CCG-36080
DSSTox_GSID_20616
FCH1679459
KB-51836
KBioGR_002194
SC-47256
SCHEMBL13554591
SCHEMBL17836873
DSSTox_RID_75692
MFCD00167977
NINDS_000333
SPBio_000261
Spectrum2_000221
Spectrum3_000683
Spectrum4_001747
Spectrum5_000704
ZINC00967566
AI3-00578
NSC-760388
ST50308096
TR-017465
1,8-cineol (eucalyptol)
AKOS015903223
AKOS016034339
DivK1c_000333
KBio1_000333
KBio3_001625
W-106080
FEMA No. 2465
FT-0607033
FT-0626369
IDI1_000333
MLS001050089
MLS001066338
SMR000471853
Ambap470-82-6
I14-18994
LMPR0102090019
Eucalyptol (cineole), pharmaceutical secondary standard; traceable to USP, PhEur
NCI60_005108
Tox21_111161
Tox21_202090
Tox21_302902
3B1-005465
470-82-6
p-Menthane, 1,8-epoxy-
8000-48-4
8024-52-0
8024-53-1
NCGC00091666-01
NCGC00091666-02
NCGC00091666-03
NCGC00091666-04
NCGC00091666-05
NCGC00095774-01
NCGC00178671-01
NCGC00256479-01
NCGC00259639-01
AB01563262_01
CAS-470-82-6
EINECS 207-431-5
10458-11-4
Eucalyptol, natural, >=99%, FCC, FG
Pharmakon1600-01500294
EC 207-431-5
SR-01000763816
Tox21_111161_1
855347-23-8
MolPort-003-929-343
MolPort-039-339-173
SR-01000763816-2
1,3-Trimethyl-2-oxabicyclo[2.2.2]octane
2-Oxa-1,3-trimethylbicyclo[2.2.2]octane
p-Menthane, 1,8-epoxy- (VAN)
2-Oxabicyclo[2.2.2]octane,3,3-trimethyl-
WLN: T66 A B AOTJ B1 B1 F1
1,3,3-Trimethyl-2-oxabicyclo(2.2.2)octane
1,3,3-Trimethyl-2-oxabicyclo[2,2,2]octan
1,3,3-trimethyl-2-oxabicyclo[2,2,2]octane
1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan
1,3,3-Trimethyl-2-oxabicyclo[2.2.2]octane
2-Oxa-1,3,3-trimethylbicyclo(2.2.2)octane
2-Oxa-1,3,3-trimethylbicyclo[2.2.2]octane
2,2,4-trimethyl-3-oxabicyclo[2.2.2]octane
4,7,7-trimethyl-8-oxabicyclo[2.2.2]octane
{1,3,3-Trimethyl-2-oxabicyclo[2.2.2]octane}
{2-Oxa-1,3,3-trimethylbicyclo[2.2.2]octane}
2-Oxabicyclo(2.2.2)octane, 1,3,3-trimethyl-
2-Oxabicyclo[2.2.2]octane, 1,3,3-trimethyl-
{2-Oxabicyclo[2.2.2]octane,} 1,3,3-trimethyl-
1,3,3-trimethyl-2-oxabicyclo[2.2.2]octane (ACD/Name 4.0)
InChI=1/C10H18O/c1-9(2)8-4-6-10(3,11-9)7-5-8/h8H,4-7H2,1-3H
IUPAC name2,2,4-trimethyl-3-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
Molweight154.253
LogP2.35
Atoms29
Bonds30
H-bond Acceptor1
H-bond Donor0
Chemical ClassificationTerpenes ethers

mVOC Specific Details

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

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
FungiHypoxylon Antochroum Blacinaendophytic in Bursera lancifoliaUlloa-Benítez et al., 2016
Fungi Fistulina HepaticaWu et al. 2005
Fungi Fusarium FujikuroiBrock et al. 2011
FungiGanoderma Lucidumnasaprophytic on deciduous treesZiegenbein et al., 2006
Fungi Gloeophyllum OdoratumKahlos et al. 1994
Fungi Hypoxylon AnthochroumShaw et al. 2015
FungiAntrodia Cinnamomea ATCC 200183nanaLu et al., 2014
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
FungiHypoxylon Antochroum BlaciPDA/WA + 500 mg l^-1 ChloramphenicolSPME-GC/MSYes
Fungi Fistulina Hepaticano
Fungi Fusarium Fujikuroino
FungiGanoderma LucidumnaGC/MSNo
Fungi Gloeophyllum Odoratumno
Fungi Hypoxylon Anthochroumno
FungiAntrodia Cinnamomea ATCC 200183PDAGC/MSYes