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Signatures
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Results for:
Species: Nannocystis exedens
Signature
Phenylmethanol
Mass-Spectra
Compound Details
Synonymous names
hydroxymethylbenzene
Alcoolbenzylique
Hydroxymethyl polystyrene
PENTADEOTEROBENZYL ALCOHOL
Phenylcarbinolum
Polystyrene crosslinked with divinylbenzene, hydroxymethylated
Benzencarbinol
Benzenecarbinol
benzenemethanol
benzenmethanol
Hydroxytoluene
Phenolcarbinol
phenylcarbinol
phenylmethanol
Benzalalcohol
benzylalcohol
Benzylalkohol
enzylalcohol
alcoholum benzylicum
alpha-hydroxytoluene
aplha-Hydroxytoluene
Benzalcohol
Benzylicum
Phenylmethyl alcohol
(Hydroxymethyl)polystyrene
Alcohol bencilico
Alcool benzylique
Averteax
Bentalol
Bentanol
Polystyrene cross-linked with divinylbenzene, hydroxymethylated
WVDDGKGOMKODPV-UHFFFAOYSA-N
a-Hydroxytoluene
Alcool benzilico
Aromatic alcohol
Aromatic primary alcohol
Benzene Carbinol
benzene-methanol
Benzoyl alcohol
Benzyl Alcohole
benzylic alcohol
Methanol benzene
Phenyl Methanol
Phenyl-Methanol
Ulesfia
(Hydroxymethyl)benzene
alpha-Toluenol
Benzal alcohol
benzyl alcohol
Benzyl alcohol Natural
Benzyl alkohol
BENZYL-ALCOHOL
OBZ
TOLUENE,ALPHA-HYDROXY
a-Toluenol
Benzyl alcohol polymer-bound
Benzyl alcohol, analytical standard
ACMC-1BQPG
Benzyl Alcohol Reagent ACS Grade
Itch-X
.alpha.-Hydroxytoluene
Babys Own Teething Gel
CHEMBL720
METHYL, HYDROXYPHENYL-
phenylmethan-1-ol
SCHEMBL147
Zilactin Early Relief Cold Sore
AC1L18SY
BENZYL ALCOHOL, ACS
Benzyl alcohol, polymer-bound
Nat. Benzyl Alcohol
StratoSpheres™ PL-HMS (Hydroxymethylstyrene) resin
Babys Own Gora Teething Lot
LKG8494WBH
Methanol, phenyl-
.alpha.-Toluenol
AC1Q7C20
Benzyl alcohol (natural)
HSDB 46
I765
KSC176G5N
Alcohol bencilico [INN-Spanish]
Alcoholum benzylicum [INN-Latin]
Alcool benzilico [DCIT]
NSC8044
TB 13G
UNII-LKG8494WBH
Alcool benzylique [INN-French]
B2378
BDBM16418
CTK0H6356
E1519
HMDB03119
Sunmorl BK 20
Ulesfia (TN)
WLN: Q1R
AS04466
BIDD:ER0248
DB06770
LS-307
LS41488
RP18893
Benzyl alcohol, European Pharmacopoeia (EP) Reference Standard
bmse000407
C00556
C03485
CCRIS 2081
D00077
DSSTox_CID_152
HMS3264B16
PINAPUR™ 9 BA-R
ZINC895302
AK146334
BBL011938
BC222892
Benzyl alcohol, pharmaceutical secondary standard; traceable to USP and PhEur
DTXSID5020152
Euxyl K 100
HY-B0892
Jsp000133
NSC 8044
NSC-8044
NSC760098
OR034579
OR214344
OR246346
SBB058558
STL163453
ZB015017
A800221
Benzyl alcohol, certified reference material, TraceCERT(R)
Benzyl alcohol, United States Pharmacopeia (USP) Reference Standard
CHEBI:17987
NCI-C06111
AJ-24171
Benzyl alcohol [USAN:INN:JAN]
Caswell No. 081F
DSSTox_GSID_20152
SC-47293
Baby's Own Teething Gel 2.5%
BB_SC-7027
DSSTox_RID_75404
MFCD00004599
MFCD03792087
ZINC00895302
AI3-01680
Benzyl alcohol, LR, >=99%
Benzyl alcohol, tested according to Ph.Eur.
CCG-213843
KB-200532
NSC-760098
RTR-033774
ST24048908
ST51028320
TR-033774
AKOS000119907
Benzyl alcohol (JP15/NF)
EPA Pesticide Chemical Code 009502
I01-4406
J-000153
BRN 0878307
FEMA No. 2137
FT-0622812
FT-0673838
Benzyl alcohol (JP17/NF/INN)
Benzyl alcohol, ReagentPlus(R), >=99%
Z955123784
Benzyl alcohol, anhydrous, 99.8%
Tox21_111172
Tox21_202447
Tox21_300044
100-51-6
Benzyl alcohol, natural, >=98%, FG
F0001-0019
Benzyl alcohol on polystyrene, 3.5 mmol/g
Benzyl alcohol, ACS reagent, >=99.0%
Benzyl alcohol, AR, >=99.5%
1336-27-2
Baby's Own Teething Gel - 2.5%
Benzyl alcohol, >=99%, FCC, FG
MCULE-6011707909
NCGC00091865-01
NCGC00091865-02
NCGC00091865-03
NCGC00091865-04
NCGC00254154-01
NCGC00259996-01
AB01563201_01
Benzyl alcohol, 99% 250g
Benzyl alcohol, SAJ special grade, >=99.0%
CAS-100-51-6
EINECS 202-859-9
66072-40-0
Benzyl alcohol, SAJ first grade, >=98.5%
Benzyl alcohol, Vetec(TM) reagent grade, 98%
Pharmakon1600-01502555
SR-01000872610
185532-71-2
3983-EP2269992A1
3983-EP2270004A1
3983-EP2270005A1
3983-EP2270011A1
3983-EP2270505A1
3983-EP2272516A2
3983-EP2272813A2
3983-EP2272817A1
3983-EP2272822A1
3983-EP2272825A2
3983-EP2272841A1
3983-EP2274983A1
3983-EP2275102A1
3983-EP2275401A1
3983-EP2275411A2
3983-EP2275414A1
3983-EP2275425A1
3983-EP2277565A2
3983-EP2277566A2
3983-EP2277567A1
3983-EP2277568A2
3983-EP2277569A2
3983-EP2277570A2
3983-EP2277848A1
3983-EP2277867A2
3983-EP2277876A1
3983-EP2277879A1
3983-EP2279750A1
3983-EP2280001A1
3983-EP2280003A2
3983-EP2280005A1
3983-EP2280008A2
3983-EP2280010A2
3983-EP2280012A2
3983-EP2281823A2
3983-EP2284149A1
3983-EP2284160A1
3983-EP2287155A1
3983-EP2287160A1
3983-EP2287165A2
3983-EP2287166A2
3983-EP2289884A1
3983-EP2289887A2
3983-EP2289888A2
3983-EP2289892A1
3983-EP2289894A2
3983-EP2292227A2
3983-EP2292280A1
3983-EP2292596A2
3983-EP2292611A1
3983-EP2292612A2
3983-EP2292614A1
3983-EP2292615A1
3983-EP2292620A2
3983-EP2295402A2
3983-EP2295406A1
3983-EP2295411A1
3983-EP2295412A1
3983-EP2295413A1
3983-EP2295426A1
3983-EP2295427A1
3983-EP2295437A1
3983-EP2295550A2
3983-EP2298731A1
3983-EP2298734A2
3983-EP2298735A1
3983-EP2298743A1
3983-EP2298744A2
3983-EP2298750A1
3983-EP2298755A1
3983-EP2298768A1
3983-EP2298772A1
3983-EP2298775A1
3983-EP2298783A1
3983-EP2301918A1
3983-EP2301931A1
3983-EP2301936A1
3983-EP2305243A1
3983-EP2305636A1
3983-EP2305640A2
3983-EP2305651A1
3983-EP2305673A1
3983-EP2305676A1
3983-EP2305695A2
3983-EP2305696A2
3983-EP2305697A2
3983-EP2305698A2
3983-EP2305808A1
3983-EP2308812A2
3983-EP2308828A2
3983-EP2308833A2
3983-EP2308839A1
3983-EP2308844A2
3983-EP2308845A2
3983-EP2308846A2
3983-EP2308854A1
3983-EP2308857A1
3983-EP2308858A1
3983-EP2308861A1
3983-EP2308867A2
3983-EP2308870A2
3983-EP2308872A1
3983-EP2308873A1
3983-EP2308875A1
3983-EP2308877A1
3983-EP2311806A2
3983-EP2311815A1
3983-EP2311816A1
3983-EP2311817A1
3983-EP2311823A1
3983-EP2311824A1
3983-EP2311829A1
3983-EP2311831A1
3983-EP2311834A1
3983-EP2311837A1
3983-EP2311842A2
3983-EP2314575A1
3983-EP2314584A1
3983-EP2314585A1
3983-EP2316470A2
3983-EP2316829A1
3983-EP2316831A1
3983-EP2316834A1
3983-EP2316835A1
3983-EP2316836A1
3983-EP2372017A1
3983-EP2374454A1
3983-EP2374783A1
3983-EP2374790A1
3983-EP2374792A1
3983-EP2380568A1
BENZYL ALCOHOL, U.S.P./N.F.
MolPort-001-783-216
Benzyl alcohol, PharmaGrade, USP/NF, Ph Eur, Manufactured under appropriate GMP controls for pharma or biopharmaceutical production.
SR-01000872610-3
Benzyl alcohol, p.a., ACS reagent, 99.0%
4-06-00-02222 (Beilstein Handbook Reference)
3762963D-6C2A-4BFF-AD94-3180E51BCA68
(Hydroxymethyl)polystyrene, 200-400 mesh, extent of labeling: ~1.7 mmol/g loading
(Hydroxymethyl)polystyrene, 200-500 mesh, extent of labeling: ~1.1 mmol/g loading
Benzyl alcohol, puriss. p.a., ACS reagent, >=99.0% (GC)
Benzyl alcohol, puriss., meets analytical specification of Ph.??Eur., BP, NF, 99-100.5% (GC)
StratoSpheres(TM) PL-HMS (Hydroxymethylstyrene) resin, 50-100 mesh, extent of labeling: 2.0 mmol loading, 1 % cross-linked
Benzyl alcohol, polymer-bound, 70-90 mesh, extent of labeling: 2.0-3.0 mmol loading, 1 % cross-linked
InChI=1/C7H8O/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H
Benzyl alcohol, polymer-bound, 70-90 mesh, extent of labeling: 0.5-1.0 mmol/g loading, 1 % cross-linked with divinylbenzene
Benzyl alcohol, polymer-bound, 70-90 mesh, extent of labeling: 1.0-1.5 mmol/g loading, 1 % cross-linked
Benzyl alcohol, polymer-bound, 100-200 mesh, extent of labeling: 1.0-2.0 mmol/g loading, 1 % cross-linked with divinylbenzene
Benzyl alcohol, polymer-bound, 100-200 mesh, extent of labeling: 0.5-1.0 mmol/g loading, 1 % cross-linked
IUPAC name
phenylmethanol
SMILES
C1=CC=C(C=C1)CO
Inchi
InChI=1S/C7H8O/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2
Formula
C
7
H
8
O
PubChem ID
244
Molweight
108.14
LogP
1.21
Atoms
16
Bonds
16
H-bond Acceptor
1
H-bond Donor
1
Chemical Classification
Benzenoids
Alcohols
mVOC Specific Details
Volatilization
The Henry's Law constant for benzyl alcohol is 3.37X10-7 atm cu m/mole(1). This Henry's Law constant indicates that benzyl alcohol is expected to be essentially nonvolatile from water and moist soil 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)(2) is estimated as 113 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)(2) is estimated as 825 days(SRC). Benzyl alcohol's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). Benzyl alcohol is not expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 9.4X10-2 mm Hg(3).
Literature:
(1) Abraham MH et al; J Pharm Sci 83: 1085-100 (1994) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (3) Daubert TE, Danner RP; Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, DC: Taylor and Francis (1989)
Soil Adsorption
Experimental Koc values for benzyl alcohol were <5 for three different soils; Apison (0.11% organic carbon), Fullerton (0.06% organic carbon), and Dormont (1.2% organic carbon)(1). An experimental Koc of 15 was determined for benzyl alcohol on a red-brown Australian soil (1.09% organic carbon)(2,3). A log Koc of 1.43 has also been reported(4). According to a classification scheme(5), these Koc values suggest that benzyl alcohol is expected to have very high mobility in soil.
Literature:
(1) Southworth GR, Keller JL; Water Air Soil Poll 28: 239-48 (1986) (2) Briggs GG; Aust J Soil Res 19: 61-8 (1981) (3) Briggs GG; J Agric Food Chem 29: 1050-9 (1981) (4) Xu F et al; J Environ Qual 30: 1618-23 (2001) (5) Swann RL et al; Res Rev 85: 17-28 (1983)
Vapor Pressure
Pressure
Reference
0.094 mm Hg at 25 deg C
Daubert, T.E., R.P. Danner. Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, D.C.: Taylor and Francis, 1989.
MS-Links
MS-MS Spectrum 22630
MS-MS Spectrum 226457
MS-MS Spectrum 22628
MS-MS Spectrum 2197 - Quattro_QQQ 10V N/A delivery=Flow_Injection analyzer=Triple_Quad
MS-MS Spectrum 2199 - Quattro_QQQ 40V N/A delivery=Flow_Injection analyzer=Triple_Quad
MS-MS Spectrum 2198 - Quattro_QQQ 25V N/A delivery=Flow_Injection analyzer=Triple_Quad
MS-MS Spectrum 21079
MS-MS Spectrum 21078
MS-MS Spectrum 5847 - EI-B (HITACHI M-80B) Positive
MS-MS Spectrum 5845 - EI-B (JEOL JMS-01-SG-2) Positive
MS-MS Spectrum 5843 - EI-B (HITACHI RMU-7M) Positive
MS-MS Spectrum 21077
MS-MS Spectrum 5846 - EI-B (HITACHI M-80) Positive
MS-MS Spectrum 22629
MS-MS Spectrum 5844 - EI-B (HITACHI RMU-6M) Positive
1D-NMR-Links
1D NMR Spectrum 3760
1D NMR Spectrum 4017
1D NMR Spectrum 5039
1D NMR Spectrum 1928 - Varian 500 MHz 1H NMR
1D NMR Spectrum 5040
Microorganisms emitting the compound
Kingdom
Species
Biological Function
Origin/Habitat
Reference
Bacteria
Lactobacillus Casei NCIB 8010
n/a
Tracey and Britz, 1989
Bacteria
Lactobacillus Plantarum NCIB 6376
n/a
Tracey and Britz, 1989
Bacteria
Lactococcus Lactis DSM 20202
n/a
Tracey and Britz, 1989
Bacteria
Leuconostoc Cremoris DSM 20346
n/a
Tracey and Britz, 1989
Bacteria
Leuconostoc Dextranicum DSM 20484
n/a
Tracey and Britz, 1989
Bacteria
Leuconostoc Mesenteroides DSM 20343
n/a
Tracey and Britz, 1989
Bacteria
Leuconostoc Oenos B66
n/a
Tracey and Britz, 1989
Bacteria
Leuconostoc Oenos 19
n/a
Tracey and Britz, 1989
Bacteria
Leuconostoc Oenos 30
n/a
Tracey and Britz, 1989
Bacteria
Leuconostoc Oenos 36
n/a
Tracey and Britz, 1989
Bacteria
Leuconostoc Oenos 37D
n/a
Tracey and Britz, 1989
Bacteria
Leuconostoc Oenos 7B
n/a
Tracey and Britz, 1989
Bacteria
Leuconostoc Oenos DSM 20252
n/a
Tracey and Britz, 1989
Bacteria
Leuconostoc Oenos DSM 20255
n/a
Tracey and Britz, 1989
Bacteria
Leuconostoc Oenos DSM 20257
n/a
Tracey and Britz, 1989
Bacteria
Leuconostoc Oenos Lc5x
n/a
Tracey and Britz, 1989
Bacteria
Leuconostoc Paramesenteroides DSM 20288
n/a
Tracey and Britz, 1989
Bacteria
Pediococcus Damnosus DSM 20331
n/a
Tracey and Britz, 1989
Bacteria
Chondromyces Crocatus Cm C2
n/a
Schulz et al., 2004
Bacteria
Chondromyces Crocatus Cm C5
n/a
Schulz et al., 2004
Bacteria
Cytophaga-Flavobacteria-Bacteroides Group
n/a
Schulz and Dickschat, 2007
Bacteria
Cytophaga-Flavobacterium-Bacteroides Group Strain ARK 10267
n/a
Dickschat et al., 2005_3
Bacteria
Myxobacterium Spp.
n/a
Schulz and Dickschat, 2007
Bacteria
Nannocystis Exedens Na EB37
n/a
Dickschat et al., 2007
Bacteria
Nannocystis Exedens Subsp. Cinnabarina Na C29
n/a
Dickschat et al., 2007
Bacteria
Propionibacterium Acidifaciens DSM 21887
as a biomarker for a breath test for detection of caries
Hertel et al., 2015
Bacteria
Pseudomonas Syringae S22
na
phyllosphere of field-grown potato plants
Hunziker et al., 2015
Bacteria
Stigmatella Aurantiaca DW4/3-1
n/a
Dickschat et al., 2005_5
Bacteria
Stigmatella Aurantiaca Sg A15
n/a
Dickschat et al., 2005_5
Bacteria
Streptomyces Sp. GWS-BW-H5.
n/a
Dickschat et al., 2005_2
Bacteria
Streptomyces Spp.
n/a
Schulz and Dickschat, 2007
Fungi
Agaricus Essettei
Rapior et al. 2002
Fungi
Ascocoryne Sarcoides NRRL 50072
n/a
Mallette et al. 2012
Fungi
Bjerkandera Adusta CBS 595.78
n/a
Lapadatescu et al., 2000
Fungi
Phellinus Sp.
n/a
Stotzky and Schenk, 1976
Fungi
Polyporus Tuberaster K2606
culture collection Takara Shuzo Food Research Laboratories
Kawabe et al. 1994
Bacteria
Branhamella Catatthalis
clinic
Preti., 2009
Bacteria
Haemophilus Influenzae
clinic
Preti., 2009
Bacteria
Streptococcus Pneumoniae
clinic
Preti., 2009
Bacteria
Xanthomonas Campestris Pv. Vesicatoria 85-10
n/a
Weise et al., 2012
Fungi
Dickschat 2017
Fungi
Bjerkandera Adusta
Spinnler at al. 1994
Fungi
Pleurotus Cystidiosus
na
na
Usami et al., 2014
Fungi
Pleurotus Eryngii Var. Tuoliensis
na
na
Usami et al., 2014
Bacteria
Bacillus Cereus B-569
n/a
Blom et al., 2011
Bacteria
Burkholderia Andropogonis LMG 2129
n/a
Blom et al., 2011
Bacteria
Burkholderia Caribensis LMG 18531
n/a
Blom et al., 2011
Bacteria
Burkholderia Caryophylli LMG 2155
n/a
Blom et al., 2011
Bacteria
Burkholderia Fungorum LMG 16225
n/a
Blom et al., 2011
Bacteria
Burkholderia Gladioli LMG 2216
n/a
Blom et al., 2011
Bacteria
Burkholderia Glumae LMG 2196
n/a
Blom et al., 2011
Bacteria
Burkholderia Graminis LMG 18924
n/a
Blom et al., 2011
Bacteria
Burkholderia Hospita LMG 20598
n/a
Blom et al., 2011
Bacteria
Burkholderia Kururiensis LMG 19447
n/a
Blom et al., 2011
Bacteria
Burkholderia Phenazinium LMG 2247
n/a
Blom et al., 2011
Bacteria
Burkholderia Phytofirmans LMG 22487
n/a
Blom et al., 2011
Bacteria
Burkholderia Pyrrocinia LMG 21822
n/a
Blom et al., 2011
Bacteria
Burkholderia Sacchari LMG 19450
n/a
Blom et al., 2011
Bacteria
Cellulomonas Uda
n/a
Blom et al., 2011
Bacteria
Escherichia Coli OP50
n/a
Blom et al., 2011
Bacteria
Pseudomonas Chlororaphis
n/a
Blom et al., 2011
Bacteria
Pseudomonas Fluorescens WCS 417r
n/a
Blom et al., 2011
Bacteria
Pseudomonas Putida ISOf
n/a
Blom et al., 2011
Bacteria
Serratia Entomophilia A1MO2
n/a
Blom et al., 2011
Bacteria
Serratia Marcescens MG1
n/a
Blom et al., 2011
Bacteria
Serratia Plymuthica HRO-C48
n/a
Blom et al., 2011
Bacteria
Serratia Proteamaculans B5a
n/a
Blom et al., 2011
Fungi
Tuber Borchii
None
T. melanosporum, T. borchii were collected from northern Italy (Piedmont) and T. indicum from Yunnan and Sichuan Provinces (China).
Splivallo et al., 2007b
Fungi
Tuber Indicum
None
T. melanosporum, T. borchii were collected from northern Italy (Piedmont) and T. indicum from Yunnan and Sichuan Provinces (China).
Splivallo et al., 2007b
Fungi
Tuber Melanosporum
None
T. melanosporum, T. borchii were collected from northern Italy (Piedmont) and T. indicum from Yunnan and Sichuan Provinces (China).
Splivallo et al., 2007b
Method
Kingdom
Species
Growth Medium
Applied Method
Verification
Bacteria
Lactobacillus Casei NCIB 8010
n/a
n/a
Bacteria
Lactobacillus Plantarum NCIB 6376
n/a
n/a
Bacteria
Lactococcus Lactis DSM 20202
n/a
n/a
Bacteria
Leuconostoc Cremoris DSM 20346
n/a
n/a
Bacteria
Leuconostoc Dextranicum DSM 20484
n/a
n/a
Bacteria
Leuconostoc Mesenteroides DSM 20343
n/a
n/a
Bacteria
Leuconostoc Oenos B66
n/a
n/a
Bacteria
Leuconostoc Oenos 19
n/a
n/a
Bacteria
Leuconostoc Oenos 30
n/a
n/a
Bacteria
Leuconostoc Oenos 36
n/a
n/a
Bacteria
Leuconostoc Oenos 37D
n/a
n/a
Bacteria
Leuconostoc Oenos 7B
n/a
n/a
Bacteria
Leuconostoc Oenos DSM 20252
n/a
n/a
Bacteria
Leuconostoc Oenos DSM 20255
n/a
n/a
Bacteria
Leuconostoc Oenos DSM 20257
n/a
n/a
Bacteria
Leuconostoc Oenos Lc5x
n/a
n/a
Bacteria
Leuconostoc Paramesenteroides DSM 20288
n/a
n/a
Bacteria
Pediococcus Damnosus DSM 20331
n/a
n/a
Bacteria
Chondromyces Crocatus Cm C2
n/a
n/a
Bacteria
Chondromyces Crocatus Cm C5
n/a
n/a
Bacteria
Cytophaga-Flavobacteria-Bacteroides Group
n/a
n/a
Bacteria
Cytophaga-Flavobacterium-Bacteroides Group Strain ARK 10267
n/a
n/a
Bacteria
Myxobacterium Spp.
n/a
n/a
Bacteria
Nannocystis Exedens Na EB37
n/a
n/a
Bacteria
Nannocystis Exedens Subsp. Cinnabarina Na C29
n/a
n/a
Bacteria
Propionibacterium Acidifaciens DSM 21887
Brain-Heart-Infusion agar
Tenaxâ„¢-trap/GC-MS
Bacteria
Pseudomonas Syringae S22
LB medium
GC/MS
Yes
Bacteria
Stigmatella Aurantiaca DW4/3-1
n/a
n/a
Bacteria
Stigmatella Aurantiaca Sg A15
n/a
n/a
Bacteria
Streptomyces Sp. GWS-BW-H5.
n/a
n/a
Bacteria
Streptomyces Spp.
n/a
n/a
Fungi
Agaricus Essettei
hydro-destillation, solvent extraction, GC-MS
no
Fungi
Ascocoryne Sarcoides NRRL 50072
Minimal medium
PTR-MS and SPME GC-MS
Fungi
Bjerkandera Adusta CBS 595.78
Minimal media plus glucose and L-phenylalanine
Extraction with dichloromethane or with ethyl acetate, concentration under N2 stream /GC-MS.
Fungi
Phellinus Sp.
n/a
n/a
Fungi
Polyporus Tuberaster K2606
PGY
GC-MS
no
Bacteria
Branhamella Catatthalis
Blood agar/chocolate blood aga
HS-SPME/GC-MS
no
Bacteria
Haemophilus Influenzae
Blood agar/chocolate blood aga
HS-SPME/GC-MS
no
Bacteria
Streptococcus Pneumoniae
Blood agar/chocolate blood aga
HS-SPME/GC-MS
no
Bacteria
Xanthomonas Campestris Pv. Vesicatoria 85-10
NBII
Closed airflow-system/GC-MS and PTR-MS
Fungi
no
Fungi
Bjerkandera Adusta
no
Fungi
Pleurotus Cystidiosus
na
GC/MS, GC-O, AEDA
No
Fungi
Pleurotus Eryngii Var. Tuoliensis
na
GC/MS, GC-O, AEDA
No
Bacteria
Bacillus Cereus B-569
LB
Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria
Burkholderia Andropogonis LMG 2129
LB, MR-VP, MS and Angle
Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria
Burkholderia Caribensis LMG 18531
LB
Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria
Burkholderia Caryophylli LMG 2155
LB and MS
Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria
Burkholderia Fungorum LMG 16225
LB
Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria
Burkholderia Gladioli LMG 2216
LB, MR-VP, MS and Angle
Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria
Burkholderia Glumae LMG 2196
LB and MR-VP
Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria
Burkholderia Graminis LMG 18924
LB and MR-VP
Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria
Burkholderia Hospita LMG 20598
LB and MR-VP
Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria
Burkholderia Kururiensis LMG 19447
MR-VP
Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria
Burkholderia Phenazinium LMG 2247
LB and MR-VP
Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria
Burkholderia Phytofirmans LMG 22487
LB, MR-VP, MS and Angle
Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria
Burkholderia Pyrrocinia LMG 21822
LB
Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria
Burkholderia Sacchari LMG 19450
LB, MR-VP and MS
Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria
Cellulomonas Uda
LB and MS
Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria
Escherichia Coli OP50
LB, MR-VP and MS
Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria
Pseudomonas Chlororaphis
LB, MR-VP and MS
Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria
Pseudomonas Fluorescens WCS 417r
LB
Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria
Pseudomonas Putida ISOf
LB and MS
Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria
Serratia Entomophilia A1MO2
MS
Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria
Serratia Marcescens MG1
MS
Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria
Serratia Plymuthica HRO-C48
MS
Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria
Serratia Proteamaculans B5a
LB, MR-VP and MS
Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Fungi
Tuber Borchii
None
None
Yes
Fungi
Tuber Indicum
None
None
Yes
Fungi
Tuber Melanosporum
None
None
Yes
Hexadecan-1-ol
Mass-Spectra
Compound Details
Synonymous names
hexadecylalcohol
Isohexadecanol
cetylalcohol
Cetylalkohol
HEXADECANOL
Isohexadecyl alcohol
BXWNKGSJHAJOGX-UHFFFAOYSA-N
Cetaffine
Hexadecyl alcohol
Cetanol
Cetylic alcohol
Cetylol
Hyfatol
Isocetyl alcohol
palmitic alcohol
Palmityl alcohol
1-Hydroxyhexadecane
Cetal
cetyl alcohol
Ethal
Ethol
Hexadecanol NF
Loxanwachs SK
N-Hexadecanol
Normal primary hexadecyl alcohol
Ceraphyl ICA
Crodacol-CAS
Crodacol-CAT
Cyclal cetyl alcohol
1-Hexanedecanol
Cetalol CA
Crodacol C
Elfacos C
Fancol CA
Lipocol C
Loxanol K
n-Hexadecyl alcohol
Siponol CC
1-Hexadecanol
Atalco C
Cetyl alcohol NF
Cetyl alcohol, analytical standard
Hexadecyl alcohol, normal
Lanol C
Rita CA
1-Hexadecyl alcohol
ACMC-1AJXA
Loxanol K extra
n-Cetyl alcohol
SSD RP
1-Cetanol
16-Hexadecanol
CHEMBL706
Crodacol C95NF
Siponol wax-A
1-Hexadecyl alc
C16 alcohol
Crodacol C70
Eutanol G16
n-1-Hexadecanol
936JST6JCN
Adol 52NF
Alfol 16RD
Cetyl alcohol (hexadecanol)
Epal 16NF
Hexadecan-1-ol
Hexadecanol (VAN)
Hyfatol 16
Lanette 16
Laurex 16
Lorol C16
LorolL 24
SCHEMBL3381
AC1L1E85
Adol 52
Adol 54
Aldol 54
Alfol 16
Epal 16
KSC206A8T
Lorol 24
ARONIS25150
Crodacol C95 NF
Dehydag wax 16
NSC4194
Product 308
UNII-936JST6JCN
Adol 520
Alcohol C-16
Cachalot C-50
Cachalot C-51
Cachalot C-52
Cetanol (TN)
CTK1A6089
HMDB03424
n-Hexadecan-1-ol
Philcohol 1600
Adol 52 NF
Cetyl alcohol (NF)
Cetyl alcohol [NF]
Dytol F-11
Kalcol 6098
NE10353
UNII-2DMT128M1S component BXWNKGSJHAJOGX-UHFFFAOYSA-N
UNII-S4827SZE3L component BXWNKGSJHAJOGX-UHFFFAOYSA-N
bmse000487
C00823
Cetyl alcohol, European Pharmacopoeia (EP) Reference Standard
D00099
Fatty alcohol(C16)
HMS3652H05
HSDB 2643
1-Hexadecanol, >=99%
Cachalot C-50 NF
CO-1670
CO-1695
CS-D1348
DTXSID4027991
FEMA Number 2554
LP003429
LS-2793
NSC 4194
NSC-4194
SBB060167
SSD (Salt/Mix)
ST075158
STL283943
UNII-B1K89384RJ component BXWNKGSJHAJOGX-UHFFFAOYSA-N
1-Hexadecanol, 95%
Cetanol (JP17)
Cetyl Alcohol, pharmaceutical secondary standard; traceable to USP and PhEur
Cetyl alcohol, United States Pharmacopeia (USP) Reference Standard
CHEBI:16125
DSSTox_CID_7991
Loxiol VPG 1743
ZINC8214519
AK-48193
ANW-28459
Caswell No. 165D
DSSTox_GSID_27991
Hyfatol 16-95
SC-18656
ST2415347
TRA0159983
DSSTox_RID_78633
LMFA05000061
MFCD00004760
SSD RP (Salt/Mix)
AI3-00755
KB-218917
RTR-036616
TR-036616
AKOS005287456
Alcohols, C14-18
EPA Pesticide Chemical Code 001508
xOemicro (1/4)
BRN 1748475
FEMA No. 2554
I14-18880
Michel XO-150-16
EN300-19351
Tox21_111609
Tox21_300325
124-29-8
F0001-1047
1-Hexadecanol, ReagentPlus(R), 99%
8014-51-5
8023-37-8
8032-16-4
8032-17-5
8032-89-1
MCULE-9457426256
NCGC00159368-02
NCGC00159368-03
NCGC00159368-04
NCGC00159368-05
NCGC00159368-06
NCGC00254286-01
AB01566915_01
Cetyl alcohol, SAJ special grade, >=98.0%
EINECS 252-964-9
EINECS 253-149-0
29354-98-1
36653-82-4
51260-59-4
55069-45-9
Cetyl alcohol, Selectophore(TM), >=99.0%
Cetyl alcohol, puriss., 95.0%
SR-01000944409
Tox21_111609_1
1-Hexadecanol, Vetec(TM) reagent grade, 94%
CAS-36653-82-4
MolPort-001-783-290
1173838-87-3
1-E(R)AuIe (1/4)
SR-01000944409-1
19141-82-3 (aluminum salt)
Cetyl alcohol, puriss., >=99.0% (GC)
S4173,36653-82-4
4-01-00-01876 (Beilstein Handbook Reference)
810F139F-C57E-4DF1-916A-A320AD0DAF4D
InChI=1/C16H34O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h17H,2-16H2,1H
IUPAC name
hexadecan-1-ol
SMILES
CCCCCCCCCCCCCCCCO
Inchi
InChI=1S/C16H34O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h17H,2-16H2,1H3
Formula
C
1
6
H
3
4
O
PubChem ID
2682
Molweight
242.447
LogP
6.14
Atoms
51
Bonds
50
H-bond Acceptor
1
H-bond Donor
1
Chemical Classification
Alcohols
mVOC Specific Details
Boiling Point
Degree
Reference
334 deg C at 760 mm Hg
Lide, D.R., G.W.A. Milne (eds.). Handbook of Data on Organic Compounds. Volume I. 3rd ed. CRC Press, Inc. Boca Raton ,FL. 1994., p. V3: 3026
Volatilization
The Henry's Law constant for 1-hexadecanol is estimated as 4.6X10-5 atm-cu m/mole(SRC) derived from its vapor pressure, 6.0X10-6 mm Hg(1), and water solubility, 4.1X10-2 mg/L(2). This Henry's Law constant indicates that 1-hexadecanol 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 23 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 12 days(SRC). However, volatilization from water surfaces is expected to be attenuated by adsorption to suspended solids and sediment in the water column. The estimated volatilization half-life from a model pond is 1.8 years if adsorption is considered (4). 1-Hexadecanol's estimated Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). 1-Hexadecanol is not expected to volatilize from dry soil surfaces(SRC) based upon its vapor pressure(1).
Literature:
(1) Daubert TE, Danner RP; Physical and Thermodynamic Properties of Pure Chemicals Data Compilation Washington, DC: Taylor and Francis supplement 5 (1995) (2) Yalkowsky SH, He Y; Handbook of Aqueous Solubility Data. CRC Press LLC, Boca Raton, FL. p. 1063 (2003) (3) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (4) US EPA; EXAMS II Computer Simulation (1987)
Soil Adsorption
The Koc of 1-hexadecanol is estimated as 25,000(SRC), using a water solubility of 4.122X10-2(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that 1-hexadecanol is expected to be immobile in soil.
Literature:
(1) Yalkowsky SH, He Y; Handbook of Aqueous Solubility Data. CRC Press LLC, Boca Raton, FL. p. 1063 (2003) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 4-5 (1990) (3) Swann RL et al; Res Rev 85: 17-28 (1983)
Vapor Pressure
Pressure
Reference
6X10-6 mm Hg at 25 deg C
Daubert, T.E., R.P. Danner. Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, D.C.: Taylor and Francis, 1989.
MS-Links
MS-MS Spectrum 2306 - Quattro_QQQ 40V Negative delivery=Flow_Injection analyzer=Triple_Quad
MS-MS Spectrum 2304 - Quattro_QQQ 10V Negative delivery=Flow_Injection analyzer=Triple_Quad
MS-MS Spectrum 5945 - EI-B (JEOL JMS-HX-100) Positive
MS-MS Spectrum 2305 - Quattro_QQQ 25V Negative delivery=Flow_Injection analyzer=Triple_Quad
MS-MS Spectrum 5944 - EI-B (SHIMADZU QP-1000) Positive
MS-MS Spectrum 5943 - EI-B (HITACHI M-80B) Positive
1D-NMR-Links
1D NMR Spectrum 1969 - Bruker 600 MHz 1H NMR
1D NMR Spectrum 3055 - Varian 25.16 MHz 13C NMR
Microorganisms emitting the compound
Kingdom
Species
Biological Function
Origin/Habitat
Reference
Bacteria
Bacillus Simplex
n/a
Gu et al., 2007
Bacteria
Bacillus Subtilis
n/a
Gu et al., 2007
Bacteria
Bacillus Weihenstephanensis
n/a
Gu et al., 2007
Bacteria
Microbacterium Oxydans
n/a
Gu et al., 2007
Bacteria
Serratia Marcescens
n/a
Gu et al., 2007
Bacteria
Stenotrophomonas Maltophilia
n/a
Gu et al., 2007
Bacteria
Streptomyces Lateritius
n/a
Gu et al., 2007
Bacteria
Nannocystis Exedens Na EB37
n/a
Dickschat et al., 2007
Bacteria
Nannocystis Exedens Subsp. Cinnabarina Na C29
n/a
Dickschat et al., 2007
Bacteria
Stigmatella Aurantiaca Sg A15
n/a
Dickschat et al., 2005_5
Bacteria
Carnobacterium Divergens 9P
n/a
Ercolini et al., 2009
Method
Kingdom
Species
Growth Medium
Applied Method
Verification
Bacteria
Bacillus Simplex
n/a
n/a
Bacteria
Bacillus Subtilis
n/a
n/a
Bacteria
Bacillus Weihenstephanensis
n/a
n/a
Bacteria
Microbacterium Oxydans
n/a
n/a
Bacteria
Serratia Marcescens
n/a
n/a
Bacteria
Stenotrophomonas Maltophilia
n/a
n/a
Bacteria
Streptomyces Lateritius
n/a
n/a
Bacteria
Nannocystis Exedens Na EB37
n/a
n/a
Bacteria
Nannocystis Exedens Subsp. Cinnabarina Na C29
n/a
n/a
Bacteria
Stigmatella Aurantiaca Sg A15
n/a
n/a
Bacteria
Carnobacterium Divergens 9P
n/a
n/a
2-phenylethanol
Mass-Spectra
Compound Details
Synonymous names
Hydroxyethylbenzene
Phenethylalcohol
Benzeneethanol
Benzylcarbinol
Benzylmethanol
betaphenylethyl alcohol
Benzenethanol
Phenylethanol
beta-Fenethylalkohol
Phenethanol
Phenylethyl alcohol
beta-Fenylethanol
beta-Phenylethanol
Phenethyl alcohol
WRMNZCZEMHIOCP-UHFFFAOYSA-N
2-Hydroxyethylbenzene
benzene-ethanol
Benzyl carbinol
beta-Phenylethyl alcohol
Mellol
PEL
Phenyl ethyl alcohol
2-PHENYLETHANOL
.beta.-Hydroxyethylbenzene
2-Phenethanol
2-Phenylethyl alcohol
AC1Q7CJQ
AC1Q7CJR
beta-PEA
2-Phenethyl alcohol
ACMC-1AZIH
b-pea
Phenethyl Alcohol-d5
Phenyl Ethanol(Natural)
.beta.-Fenethylalkohol
.beta.-Fenylethanol
.beta.-Phenylethanol
2-phenyl ethanol
2-PHENYL-ETHANOL
AC1L1LP9
AC1Q1HG6
beta-Fenethylalkohol [Czech]
.beta.-Phenethanol
.beta.-Phenylethyl alcohol
2-PEA
Methanol, benzyl-
Phenethyl alcohol (natural)
Phenylethyl Alcohol, pharmaceutical secondary standard; traceable to USP
Phenylethyl, beta- alcohol
SCHEMBL1838
.beta.-Phenethyl alcohol
2-Phenylethanol, USP
beta-Fenylethanol [Czech]
KSC237A2B
Phenylethyl alcohol (USP)
S992
PHENYLETHYL, B- ALCOHOL
BDBM85807
ML9LGA7468
P0084
W6811
WLN: Q2R
.beta.-PEA
AS00558
CHEMBL448500
DB02192
NE10237
Phenylethyl alcohol, United States Pharmacopeia (USP) Reference Standard
RL04267
1-Phenyl-2-ethanol
2-phenyl-1-ethanol
2-Phenylethan-1-Ol
bmse000659
C05853
D00192
HMS2093H05
HMS2233H06
HMS3374P04
HSDB 5002
UNII-ML9LGA7468
ZINC895934
2-(2-Hydroxyethyl)benzene
2-Phenylethanol, 99%
BC213746
DTXSID9026342
FEMA Number 2858
LS-2335
NSC_6054
NSC406252
NSC759116
OR034298
OR213561
OR262447
OR279817
SBB040879
STL281950
ZB015067
A832606
CHEBI:49000
DSSTox_CID_6342
Ethanol, 2-phenyl-
AC-18484
AK-59815
AN-23631
ANW-13578
Caswell No. 655C
DSSTox_GSID_26342
EBD2219942
KB-59529
Rose oil (Salt/Mix)
SC-46713
STOCK1N-73254
DSSTox_RID_78104
MFCD00002886
ZINC00895934
AI3-00744
CCG-213419
NSC 406252
NSC-406252
NSC-759116
RTR-037232
ST50214476
TR-037232
AKOS000249688
EPA Pesticide Chemical Code 001503
I01-4509
Q-200318
BRN 1905732
FEMA No. 2858
MLS001066349
MLS001336026
SMR000059156
60-12-8
Z234896351
EN300-19347
ETHYL, 2-HYDROXY-1-PHENYL-
Tox21_113544
Tox21_201322
Tox21_303383
F0001-1575
Phenethyl alcohol, >=99%, FCC, FG
.beta.-P.E.A.
CAS_60-12-8
CAS-60-12-8
1321-27-3
MCULE-8439044075
NCGC00166215-01
NCGC00166215-02
NCGC00166215-03
NCGC00166215-05
NCGC00257347-01
NCGC00258874-01
AB00698274_05
EINECS 200-456-2
Pharmakon1600-01505398
2-Phenylethanol, 98% 250g
Phenethyl alcohol, natural, >=99%, FCC, FG
SR-01000763553
Tox21_113544_1
SBI-0206858.P001
2-Phenylethanol, >=99.0% (GC)
MolPort-000-872-041
12472-EP2287158A1
12472-EP2311801A1
12472-EP2316826A1
12472-EP2372017A1
37330-EP2284157A1
37330-EP2311802A1
37330-EP2311803A1
37330-EP2371814A1
47427-EP2295426A1
47427-EP2295427A1
47427-EP2305673A1
47427-EP2308877A1
47427-EP2311834A1
47427-EP2374783A1
66877-EP2270505A1
66877-EP2281823A2
66877-EP2292612A2
66877-EP2295406A1
66877-EP2298731A1
66877-EP2298772A1
66877-EP2308839A1
196135-EP2272972A1
196135-EP2272973A1
196135-EP2277872A1
SR-01000763553-2
4-06-00-03067 (Beilstein Handbook Reference)
0DE4CADC-AB8A-4038-BD6F-EBD009885652
InChI=1/C8H10O/c9-7-6-8-4-2-1-3-5-8/h1-5,9H,6-7H
IUPAC name
2-phenylethanol
SMILES
C1=CC=C(C=C1)CCO
Inchi
InChI=1S/C8H10O/c9-7-6-8-4-2-1-3-5-8/h1-5,9H,6-7H2
Formula
C
8
H
1
0
O
PubChem ID
6054
Molweight
122.167
LogP
1.49
Atoms
19
Bonds
19
H-bond Acceptor
1
H-bond Donor
1
Chemical Classification
Benzenoids
Alcohols
Alcohol
mVOC Specific Details
Volatilization
The Henry's Law constant for 2-phenylethanol estimated from its vapor pressure, 0.0868 mm Hg at 25 deg C(1), and water solubility, 16,000 mg/L(2), is 1.5X10-7 atm-cu m/mol(SRC). Using this value for the Henry's Law constant, one can estimate a volatilization half-life of 2-phenylethanol in a model river 1 m deep flowing at 1 m/s with a wind speed of 3 m/s is 46.5 days(3,SRC). 2-Phenylethanol's relatively low Henry's Law constant and vapor pressure suggest that volatilization from moist and dry soil surfaces will be minimal(SRC).
Literature:
(1) Daubert TE, Danner RP; Data Compilation Tables of Properties of Pure Compounds NY, NY: Amer Inst for Phys Prop Data (1989) (2) Valvani SC et al; J Pharm Sci 70: 502-7 (1981) (3) Lyman WJ et al; Handbook of Chemical Property Estimation Methods, NY: McGraw-Hill Chapt 15 (1982)
Soil Adsorption
Using an estimation method based on molecular connectivity indices(1), the Koc for 2-phenylethanol is estimated to be 29(SRC). According to a suggested classification scheme(2), this Koc value suggests that 2-phenylethanol will have very high mobility in soil(SRC).
Literature:
(1) Meylan WM et al; Environ Sci Technol 28: 459-65 (1992) (2) Swann RL et al; Res Rev 85: 23 (1983)
Vapor Pressure
Pressure
Reference
8.68X10-2 mm Hg @ 25 deg C /from experimentally derived coefficients/
Daubert, T.E., R.P. Danner. Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, D.C.: Taylor and Francis, 1989.
MS-Links
MS-MS Spectrum 20855
MS-MS Spectrum 20856
MS-MS Spectrum 20857
MS-MS Spectrum 22407
MS-MS Spectrum 22406
MS-MS Spectrum 22408
1D-NMR-Links
1D NMR Spectrum 3923
1D NMR Spectrum 4202
1D NMR Spectrum 5008
1D NMR Spectrum 5009
Microorganisms emitting the compound
Kingdom
Species
Biological Function
Origin/Habitat
Reference
Bacteria
Staphylococcus Aureus
National collection of type cultures (NCTC) UK
Tait et al., 2014
Bacteria
Staphylococcus Aureus
n/a
Preti et. al., 2009
Fungi
Aspergillus Sp.
Seifert and Kling 1982
Fungi
Chaetomium Globosum
Kikuchi et al. 1983
Fungi
Fusarium Sp.
Takeuchi et al. 2012
Fungi
Hypoxylon Anthochroum
Ulloa-Benitez et al. 2016
Fungi
Lasiodiplodia Theobromae
Matsumoto and Nago 1994
Fungi
Penicillium Spp
Brock and Dickschat 2013
Fungi
Trichoderman Sp.
Stoppacher et al. 2010
Fungi
Tuber Spp
Splivallo et al. 2007
Bacteria
Arctic Bacterium
n/a
Schulz and Dickschat, 2007
Bacteria
Bacillus Cereus B-569
n/a
Blom et al., 2011
Bacteria
Burkholderia Andropogonis LMG 2129
n/a
Blom et al., 2011
Bacteria
Burkholderia Caledonica LMG 19076
n/a
Blom et al., 2011
Bacteria
Burkholderia Caribensis LMG 18531
n/a
Blom et al., 2011
Bacteria
Burkholderia Caryophylli LMG 2155
n/a
Blom et al., 2011
Bacteria
Burkholderia Cepacia LMG 1222
n/a
Blom et al., 2011
Bacteria
Burkholderia Cepacia LMG 1222 358
Rhizosphere
Blom et al., 2011
Bacteria
Burkholderia Fungorum LMG 16225
n/a
Blom et al., 2011
Bacteria
Burkholderia Gladioli LMG 2216
n/a
Blom et al., 2011
Bacteria
Burkholderia Glumae LMG 2196
n/a
Blom et al., 2011
Bacteria
Burkholderia Graminis LMG 18924
n/a
Blom et al., 2011
Bacteria
Burkholderia Hospita LMG 20598
n/a
Blom et al., 2011
Bacteria
Burkholderia Kururiensis LMG 19447
n/a
Blom et al., 2011
Bacteria
Burkholderia Lata LMG 6993
n/a
Blom et al., 2011
Bacteria
Burkholderia Phenazinium LMG 2247
n/a
Blom et al., 2011
Bacteria
Burkholderia Phenoliruptrix LMG 22037
n/a
Blom et al., 2011
Bacteria
Burkholderia Phytofirmans LMG 22487
n/a
Blom et al., 2011
Bacteria
Burkholderia Pyrrocinia LMG 21822
n/a
Blom et al., 2011
Bacteria
Burkholderia Sacchari LMG 19450
n/a
Blom et al., 2011
Bacteria
Burkholderia Sordidicola LMG 22029
n/a
Blom et al., 2011
Bacteria
Burkholderia Terricola LMG 20594
n/a
Blom et al., 2011
Bacteria
Burkholderia Thailandensis LMG 20219
n/a
Blom et al., 2011
Bacteria
Burkholderia Xenovorans LMG 21463
n/a
Blom et al., 2011
Bacteria
Cellulomonas Uda
n/a
Blom et al., 2011
Bacteria
Chondromyces Crocatus Cm C2
n/a
Schulz et al., 2004
Bacteria
Chondromyces Crocatus Cm C5
n/a
Schulz et al., 2004
Bacteria
Citrobacter Freundii
American Type Culture Collection
Robacker and Bartelt 1997
Bacteria
Citrobacter Sp.
n/a
Schulz and Dickschat, 2007
Bacteria
Corynebacterium Accolens V12028
clinical isolate
Lemfack et al. 2016
Bacteria
Corynebacterium Jeikeum V12131
clinical isolate
Lemfack et al. 2016
Bacteria
Corynebacterium Jeikeum V12209
clinical isolate
Lemfack et al. 2016
Bacteria
Corynebacterium Minutissimum ATCC 23348
clinical isolate,trunk of adult female
Lemfack et al. 2016
Bacteria
Corynebacterium Striatum RV2
clinical isolate
Lemfack et al. 2016
Bacteria
Corynebacterium Striatum V6894
clinical isolate
Lemfack et al. 2016
Bacteria
Cytophaga-Flavobacterium-Bacteroides Group Strain ARK 10267
n/a
Dickschat et al., 2005_3
Bacteria
Dinoroseobacter Shibae Strain DFL-27
n/a
Dickschat et al., 2005_4
Bacteria
Enterobacter Agglomerans
Robacker and Lauzon 2002
Bacteria
Enterobacter Spp.
n/a
Schulz and Dickschat, 2007
Bacteria
Escherichia Coli ATCC43895
American Type Culture Collection (ATCC), Rockville, MD or wild strains identified at the University of Kentucky Dept. of Animal Sciences Food Microbiology Laboratory
Elgaali et al. 2002
Bacteria
Escherichia Coli OP50
n/a
Blom et al., 2011
Bacteria
Escherichia Sp.
n/a
Schulz and Dickschat, 2007
Bacteria
Klebsiella Pneumoniae
American Type Culture Collection
Robacker and Bartelt 1997
Bacteria
Klebsiella Sp.
n/a
Schulz and Dickschat, 2007
Bacteria
Lactobacillus Casei NCIB 8010
n/a
Tracey and Britz, 1989
Bacteria
Lactobacillus Plantarum NCIB 6376
n/a
Tracey and Britz, 1989
Bacteria
Lactococcus Lactis DSM 20202
n/a
Tracey and Britz, 1989
Bacteria
Leuconostoc Cremoris DSM 20346
n/a
Tracey and Britz, 1989
Bacteria
Leuconostoc Dextranicum DSM 20484
n/a
Tracey and Britz, 1989
Bacteria
Leuconostoc Mesenteroides DSM 20343
n/a
Tracey and Britz, 1989
Bacteria
Leuconostoc Oenos B66
n/a
Tracey and Britz, 1989
Bacteria
Leuconostoc Oenos 19
n/a
Tracey and Britz, 1989
Bacteria
Leuconostoc Oenos 30
n/a
Tracey and Britz, 1989
Bacteria
Leuconostoc Oenos 36
n/a
Tracey and Britz, 1989
Bacteria
Leuconostoc Oenos 37D
n/a
Tracey and Britz, 1989
Bacteria
Leuconostoc Oenos 7B
n/a
Tracey and Britz, 1989
Bacteria
Leuconostoc Oenos DSM 20252
n/a
Tracey and Britz, 1989
Bacteria
Leuconostoc Oenos DSM 20255
n/a
Tracey and Britz, 1989
Bacteria
Leuconostoc Oenos DSM 20257
n/a
Tracey and Britz, 1989
Bacteria
Leuconostoc Oenos Lc5x
n/a
Tracey and Britz, 1989
Bacteria
Leuconostoc Paramesenteroides DSM 20288
n/a
Tracey and Britz, 1989
Bacteria
Loktanella Sp. Bio-204
n/a
Dickschat et al., 2005_4
Bacteria
Marine Streptomycete (isolate B6007)
n/a
Stritzke et al., 2004
Bacteria
Mycobacterium Bovis
n/a
MCNerney et al., 2016
Bacteria
Myxobacterium Spp.
n/a
Schulz and Dickschat, 2007
Bacteria
Nannocystis Exedens Na EB37
n/a
Dickschat et al., 2007
Bacteria
Nannocystis Exedens Subsp. Cinnabarina Na C29
n/a
Dickschat et al., 2007
Bacteria
Pediococcus Damnosus DSM 20331
n/a
Tracey and Britz, 1989
Bacteria
Pseudomonas Fluorescens WCS 417r
n/a
Blom et al., 2011
Bacteria
Roseobacter Clade
n/a
Schulz and Dickschat, 2007
Bacteria
Salinispora Tropica CNB-440
na
marine sediment
Groenhagen et al., 2016
Bacteria
Serratia Entomophilia A1MO2
n/a
Blom et al., 2011
Bacteria
Serratia Marcescens Db11
n/a
Weise et al., 2014
Bacteria
Serratia Marcescens MG1
n/a
Blom et al., 2011
Bacteria
Serratia Odorifera DSM 4582
n/a
Weise et al., 2014
Bacteria
Serratia Plymuthica 4Rx13
n/a
Weise et al., 2014
Bacteria
Serratia Plymuthica HRO-C48
n/a
Blom et al., 2011
Bacteria
Serratia Plymuthica IC14
n/a
Blom et al., 2011
Bacteria
Serratia Proteamaculans 568
n/a
Weise et al., 2014
Bacteria
Serratia Proteamaculans B5a
n/a
Blom et al., 2011
Bacteria
Staphylococcus Schleiferi DSMZ 4807
clinical isolate
Lemfack et al. 2016
Bacteria
Staphylococcus Schleiferi H34
clinical isolate
Lemfack et al. 2016
Bacteria
Staphylococcus Sciuri ATCC 29061
Southernflying squirrel skin
Lemfack et al. 2016
Bacteria
Staphylococcus Sciuri H4286
clinical isolate
Lemfack et al. 2016
Bacteria
Staphylococcus Sciuri OR
clinical isolate
Lemfack et al. 2016
Bacteria
Staphylococcus Sciuri V405
clinical isolate
Lemfack et al. 2016
Bacteria
Staphylococcus Sciuri Y
clinical isolate
Lemfack et al. 2016
Bacteria
Staphylococcus Xylosus
n/a
Schulz and Dickschat, 2007
Bacteria
Stenotrophomonas Rhizophilla Ep10-p69
n/a
Blom et al., 2011
Bacteria
Stigmatella Aurantiaca DW4/3-1
n/a
Dickschat et al., 2005_5
Bacteria
Stigmatella Aurantiaca Sg A15
n/a
Dickschat et al., 2005_5
Bacteria
Streptomyces Albidoflavus AMI 246
n/a
Schoeller et al., 2002
Bacteria
Streptomyces Antibioticus CBS 659.68
n/a
Schoeller et al., 2002
Bacteria
Streptomyces Diastatochromogenes ETH 18822
n/a
Schoeller et al., 2002
Bacteria
Streptomyces Griseus ATCC 23345
n/a
Schoeller et al., 2002
Bacteria
Streptomyces Griseus IFO 13849
n/a
Schoeller et al., 2002
Bacteria
Streptomyces Hirsutus ATCC 19773
n/a
Schoeller et al., 2002
Bacteria
Streptomyces Hirsutus ETH 1666
n/a
Schoeller et al., 2002
Bacteria
Streptomyces Hygroscopicus ATCC 27438
n/a
Schoeller et al., 2002
Bacteria
Streptomyces Hygroscopicus IFO 13255
n/a
Schoeller et al., 2002
Bacteria
Streptomyces Murinus DSM 40091
n/a
Schoeller et al., 2002
Bacteria
Streptomyces Olivaceus ETH 6445
n/a
Schoeller et al., 2002
Bacteria
Streptomyces Olivaceus ETH 7437
n/a
Schoeller et al., 2002
Bacteria
Streptomyces Sp. GWS-BW-H5.
n/a
Dickschat et al., 2005_2
Bacteria
Streptomyces Spp.
n/a
Schulz and Dickschat, 2007
Bacteria
Streptomyces Spp. AMI 240
n/a
Schoeller et al., 2002
Bacteria
Streptomyces Thermoviolaceus CBS 111.62
n/a
Schoeller et al., 2002
Bacteria
Urkholderia Kururiensis LMG 19447
Rhizosphere
Blom et al., 2011
Bacteria
Xanthomonas Campestris Pv. Vesicatoria 85-10
n/a
Weise et al., 2012
Fungi
Aspergillus Ustus
na
water damaged buildings, Belgium
Polizzi et al., 2012
Fungi
Aureobasidium Pullulans FN868849
apples
Davis et al. 2012
Fungi
Aureobasidium Pullulans FN868851
attracts wasps
isolated from apples (with lepidopteran orchard pests)
Davis et al., 2012
Fungi
Fusarium Sp
Pierce et al. 1991
Fungi
Penicillium Corymbiferum
Pierce et al. 1991
Fungi
Penicillium Polonicum
na
water damaged buildings, Belgium
Polizzi et al., 2012
Fungi
Periconia Britannica
na
water damaged buildings, Belgium
Polizzi et al., 2012
Fungi
Saccharomyces Cerevisiae
grape vine
Becher et al. 2012
Fungi
Saccharomyces Cerevisiae CR1
control citrus black spot disease
fermentation processes
Toffano et al. 2017
Fungi
Scolulariopsis Brevicaulis
Pierce et al. 1991
Fungi
Trichoderma Atroviride
na
water damaged buildings, Belgium
Polizzi et al., 2012
Fungi
Tuber Aestivum
n/a
Fortywoodland of the Basilicata region
Mauriello et al., 2004
Fungi
Tuber Borchii
Inhibit the development of Arabidopsis thaliana and modify its oxidative metabolism
Splivallo et al., 2007
Fungi
Tuber Indicum
Inhibit the development of Arabidopsis thaliana and modify its oxidative metabolism
Splivallo et al., 2007
Fungi
Tuber Melanosporum
Inhibit the development of Arabidopsis thaliana and modify its oxidative metabolism
Splivallo et al., 2007
Fungi
Tuber Mesentericum
n/a
Fortywoodland of the Basilicata region
Mauriello et al., 2004
Fungi
Verticillium Longisporum
collection TU Graz
Rybakova et al. 2017
Bacteria
Branhamella Catatthalis
clinic
Preti., 2009
Bacteria
Stenotrophomonas Maltophilia
clinic
Preti., 2009
Bacteria
Streptococcus Pneumoniae
clinic
Preti., 2009
Fungi
Hansenula Holstii
whole beetles, beetle guts, loblolly pine
Brand et al. 1977
Bacteria
Bacillus Simplex
n/a
Gu et al., 2007
Bacteria
Bacillus Subtilis
n/a
Gu et al., 2007
Bacteria
Bacillus Weihenstephanensis
n/a
Gu et al., 2007
Bacteria
Microbacterium Oxydans
n/a
Gu et al., 2007
Bacteria
Serratia Marcescens
n/a
Gu et al., 2007
Bacteria
Stenotrophomonas Maltophilia
n/a
Gu et al., 2007
Bacteria
Streptomyces Lateritius
n/a
Gu et al., 2007
Bacteria
Pseudomonas Simiae AU
na
rhizosphere of a soybean field in the province of Rajasthan, India
Vaishnav et al., 2016
Bacteria
Staphylococcus Sciuri
na
from the gut flora of pea aphid Acyrthosiphon pisum honeydew
Leroy et al., 2011
Fungi
Phoma Sp.
n/a
Strobel et al., 2014
Fungi
Phomopsis Sp.
na
endophyte of Odontoglossum sp.
Singh et al., 2011
Bacteria
Serratia Plymuthica 3Re4-18
n/a
Kai et al., 2007
Bacteria
Serratia Plymuthica HRO-C48
n/a
Kai et al., 2007
Bacteria
Staphylococcus Epidermidis 2P3-18
n/a
Kai et al., 2007
Bacteria
Stenotrophomonas Rhizophila P69
n/a
Kai et al., 2007
Fungi
Tuber Aestivum
n/a
T. melanosporum was from the cultivated truffle zones in the province and T. aestivum from the natural truffle zones in the same region
Cullere et al., 2010
Fungi
Tuber Melanosporum
n/a
T. melanosporum was from the cultivated truffle zones in the province and T. aestivum from the natural truffle zones in the same region
Cullere et al., 2010
Bacteria
Enterobacter Cloacae
n/a
Arnold and Senter, 1998
Bacteria
Proteus Hauseri JN092591
Nematicidal activity
cow dung
XU et al., 2015
Bacteria
Pseudomonas Aeruginosa
n/a
Arnold and Senter, 1998
Bacteria
Wautersiella Falsenii AM238687
Nematicidal activity
cow dung
XU et al., 2015
Fungi
Phellinus Sp.
n/a
Stotzky and Schenk, 1976
Fungi
Tuber Aestivum
n/a
Agricultural Centre of Castilla and León Community (Monasterio de la Santa Espina, Valladolid, Spain) and Navaleno (Soria, Spain).
Diaz et al., 2003
Fungi
Tuber Melanosporum
n/a
Agricultural Centre of Castilla and León Community (Monasterio de la Santa Espina, Valladolid, Spain) and Navaleno (Soria, Spain).
Diaz et al., 2003
Bacteria
Azospirillum Brasilense Cd
promotion of performance of Chlorella sorokiniana Shih
culture collection DSMZ 1843
Amavizca et al. 2017
Bacteria
Bacillus Pumilus ES4
promotion of performance of Chlorella sorokiniana Shih
Amavizca et al. 2017
Bacteria
Escherichia Coli DH5a
promotion of performance of Chlorella sorokiniana Shih
Amavizca et al. 2017
Fungi
Ampelomyces Sp. F-a-3
na
na
Naznin et al., 2014
Fungi
Ascocoryne Sarcoides NRRL 50072
n/a
Mallette et al. 2012
Fungi
Candida Sake
King George Island, South Shetland Islands, Antarctica
Arrarte et al. 2017
Fungi
Hypoxylon Antochroum Blaci
na
endophytic in Bursera lancifolia
Ulloa-BenÃtez et al., 2016
Fungi
Muscodor Albus CZ-620
n/a
Corcuff et al., 2011
Fungi
Phoma Sp. GS8-3
na
na
Naznin et al., 2014
Fungi
Saccharomyces Cerevisiae Y1001
n/a
Bruce et al., 2004
Fungi
Trichoderma Atroviride
Crutcher et al., 2013
Fungi
Trichoderma Atroviride ATCC 74058
n/a
Stoppacher et al., 2010
Fungi
Trichoderma Reesei
Crutcher et al., 2013
Fungi
Trichoderma Virens
Crutcher et al., 2013
Fungi
Xylaria Sp.
na
Haematoxylon brasiletto, Morelos, Mexico
Sánchez-Ortiz et al., 2016
Method
Kingdom
Species
Growth Medium
Applied Method
Verification
Bacteria
Staphylococcus Aureus
blood/choclate agar
GC-Ms flame photometric detector
no
Bacteria
Staphylococcus Aureus
Blood agar/chocolate blood aga
HS-SPME/GC-MS
Fungi
Aspergillus Sp.
no
Fungi
Chaetomium Globosum
no
Fungi
Fusarium Sp.
no
Fungi
Hypoxylon Anthochroum
no
Fungi
Lasiodiplodia Theobromae
no
Fungi
Penicillium Spp
no
Fungi
Trichoderman Sp.
no
Fungi
Tuber Spp
no
Bacteria
Arctic Bacterium
n/a
n/a
Bacteria
Bacillus Cereus B-569
LB and MR-VP
Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria
Burkholderia Andropogonis LMG 2129
LB and MR-VP
Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria
Burkholderia Caledonica LMG 19076
LB and MR-VP
Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria
Burkholderia Caribensis LMG 18531
LB and MR-VP
Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria
Burkholderia Caryophylli LMG 2155
LB and MR-VP
Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria
Burkholderia Cepacia LMG 1222
MR-VP
Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria
Burkholderia Cepacia LMG 1222 358
MR-VP
Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Yes
Bacteria
Burkholderia Fungorum LMG 16225
MR-VP
Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria
Burkholderia Gladioli LMG 2216
MR-VP
Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria
Burkholderia Glumae LMG 2196
LB and MR-VP
Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria
Burkholderia Graminis LMG 18924
LB and MR-VP
Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria
Burkholderia Hospita LMG 20598
MR-VP
Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria
Burkholderia Kururiensis LMG 19447
LB and MR-VP
Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria
Burkholderia Lata LMG 6993
MR-VP
Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria
Burkholderia Phenazinium LMG 2247
LB and MR-VP
Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria
Burkholderia Phenoliruptrix LMG 22037
LB and MR-VP
Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria
Burkholderia Phytofirmans LMG 22487
LB
Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria
Burkholderia Pyrrocinia LMG 21822
MR-VP
Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria
Burkholderia Sacchari LMG 19450
LB and MR-VP
Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria
Burkholderia Sordidicola LMG 22029
Angle
Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria
Burkholderia Terricola LMG 20594
LB and MR-VP
Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria
Burkholderia Thailandensis LMG 20219
MR-VP
Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria
Burkholderia Xenovorans LMG 21463
MS
Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria
Cellulomonas Uda
LB and MR-VP
Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria
Chondromyces Crocatus Cm C2
n/a
n/a
Bacteria
Chondromyces Crocatus Cm C5
n/a
n/a
Bacteria
Citrobacter Freundii
tryptic soy broth
SPME, GC-MS
yes
Bacteria
Citrobacter Sp.
n/a
n/a
Bacteria
Corynebacterium Accolens V12028
brain heart infusion medium
Porapak / GC/MS
no
Bacteria
Corynebacterium Jeikeum V12131
brain heart infusion medium
Porapak / GC/MS
no
Bacteria
Corynebacterium Jeikeum V12209
brain heart infusion medium
Porapak / GC/MS
no
Bacteria
Corynebacterium Minutissimum ATCC 23348
brain heart infusion medium
Porapak / GC/MS
no
Bacteria
Corynebacterium Striatum RV2
brain heart infusion medium
Porapak / GC/MS
no
Bacteria
Corynebacterium Striatum V6894
brain heart infusion medium
Porapak / GC/MS
no
Bacteria
Cytophaga-Flavobacterium-Bacteroides Group Strain ARK 10267
n/a
n/a
Bacteria
Dinoroseobacter Shibae Strain DFL-27
n/a
n/a
Bacteria
Enterobacter Agglomerans
no
Bacteria
Enterobacter Spp.
n/a
n/a
Bacteria
Escherichia Coli ATCC43895
TS broth
GC-MS Super Q
no
Bacteria
Escherichia Coli OP50
LB and MR-VP
Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria
Escherichia Sp.
n/a
n/a
Bacteria
Klebsiella Pneumoniae
tryptic soy broth
SPME, GC-MS
yes
Bacteria
Klebsiella Sp.
n/a
n/a
Bacteria
Lactobacillus Casei NCIB 8010
n/a
n/a
Bacteria
Lactobacillus Plantarum NCIB 6376
n/a
n/a
Bacteria
Lactococcus Lactis DSM 20202
n/a
n/a
Bacteria
Leuconostoc Cremoris DSM 20346
n/a
n/a
Bacteria
Leuconostoc Dextranicum DSM 20484
n/a
n/a
Bacteria
Leuconostoc Mesenteroides DSM 20343
n/a
n/a
Bacteria
Leuconostoc Oenos B66
n/a
n/a
Bacteria
Leuconostoc Oenos 19
n/a
n/a
Bacteria
Leuconostoc Oenos 30
n/a
n/a
Bacteria
Leuconostoc Oenos 36
n/a
n/a
Bacteria
Leuconostoc Oenos 37D
n/a
n/a
Bacteria
Leuconostoc Oenos 7B
n/a
n/a
Bacteria
Leuconostoc Oenos DSM 20252
n/a
n/a
Bacteria
Leuconostoc Oenos DSM 20255
n/a
n/a
Bacteria
Leuconostoc Oenos DSM 20257
n/a
n/a
Bacteria
Leuconostoc Oenos Lc5x
n/a
n/a
Bacteria
Leuconostoc Paramesenteroides DSM 20288
n/a
n/a
Bacteria
Loktanella Sp. Bio-204
n/a
n/a
Bacteria
Marine Streptomycete (isolate B6007)
n/a
n/a
Bacteria
Mycobacterium Bovis
Loewenstein-Jensen media
Headspace analyze / SIFT-MS and TD-GC-MS.
Bacteria
Myxobacterium Spp.
n/a
n/a
Bacteria
Nannocystis Exedens Na EB37
n/a
n/a
Bacteria
Nannocystis Exedens Subsp. Cinnabarina Na C29
n/a
n/a
Bacteria
Pediococcus Damnosus DSM 20331
n/a
n/a
Bacteria
Pseudomonas Fluorescens WCS 417r
MR-VP
Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria
Roseobacter Clade
n/a
n/a
Bacteria
Salinispora Tropica CNB-440
seawater-based A1
GC/MS
Bacteria
Serratia Entomophilia A1MO2
LB, MR-VP and Angle
Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria
Serratia Marcescens Db11
NBII
Headspace trapping/ GC-MS
Bacteria
Serratia Marcescens MG1
LB, MR-VP and MS
Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria
Serratia Odorifera DSM 4582
NBII
Headspace trapping/ GC-MS
Bacteria
Serratia Plymuthica 4Rx13
NBII
Headspace trapping/ GC-MS
Bacteria
Serratia Plymuthica HRO-C48
MR-VP and MS
Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria
Serratia Plymuthica IC14
LB and MR-VP
Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria
Serratia Proteamaculans 568
NBII
Headspace trapping/ GC-MS
Bacteria
Serratia Proteamaculans B5a
LB, MR-VP and MS
Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria
Staphylococcus Schleiferi DSMZ 4807
brain heart infusion medium
Porapak / GC/MS
no
Bacteria
Staphylococcus Schleiferi H34
brain heart infusion medium
Porapak / GC/MS
no
Bacteria
Staphylococcus Sciuri ATCC 29061
brain heart infusion medium
Porapak / GC/MS
no
Bacteria
Staphylococcus Sciuri H4286
brain heart infusion medium
Porapak / GC/MS
no
Bacteria
Staphylococcus Sciuri OR
brain heart infusion medium
Porapak / GC/MS
no
Bacteria
Staphylococcus Sciuri V405
brain heart infusion medium
Porapak / GC/MS
no
Bacteria
Staphylococcus Sciuri Y
brain heart infusion medium
Porapak / GC/MS
no
Bacteria
Staphylococcus Xylosus
n/a
n/a
Bacteria
Stenotrophomonas Rhizophilla Ep10-p69
LB, MR-VP and Angle
Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria
Stigmatella Aurantiaca DW4/3-1
n/a
n/a
Bacteria
Stigmatella Aurantiaca Sg A15
n/a
n/a
Bacteria
Streptomyces Albidoflavus AMI 246
n/a
n/a
Bacteria
Streptomyces Antibioticus CBS 659.68
n/a
n/a
Bacteria
Streptomyces Diastatochromogenes ETH 18822
n/a
n/a
Bacteria
Streptomyces Griseus ATCC 23345
n/a
n/a
Bacteria
Streptomyces Griseus IFO 13849
n/a
n/a
Bacteria
Streptomyces Hirsutus ATCC 19773
n/a
n/a
Bacteria
Streptomyces Hirsutus ETH 1666
n/a
n/a
Bacteria
Streptomyces Hygroscopicus ATCC 27438
n/a
n/a
Bacteria
Streptomyces Hygroscopicus IFO 13255
n/a
n/a
Bacteria
Streptomyces Murinus DSM 40091
n/a
n/a
Bacteria
Streptomyces Olivaceus ETH 6445
n/a
n/a
Bacteria
Streptomyces Olivaceus ETH 7437
n/a
n/a
Bacteria
Streptomyces Sp. GWS-BW-H5.
n/a
n/a
Bacteria
Streptomyces Spp.
n/a
n/a
Bacteria
Streptomyces Spp. AMI 240
n/a
n/a
Bacteria
Streptomyces Thermoviolaceus CBS 111.62
n/a
n/a
Bacteria
Urkholderia Kururiensis LMG 19447
LB and MR-VP
Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Yes
Bacteria
Xanthomonas Campestris Pv. Vesicatoria 85-10
NBII
Closed airflow-system/GC-MS and PTR-MS
Fungi
Aspergillus Ustus
malt extract agar; potato dextrose agar; water agar; yeast extract agar; Czapek agar
SPME-GC/MS
No
Fungi
Aureobasidium Pullulans FN868849
Sabouraud dextrose agar
GC-MS
yes
Fungi
Aureobasidium Pullulans FN868851
Sabouraud Dextrose Agar
GC/FID
Yes
Fungi
Fusarium Sp
GC-FID
yes
Fungi
Penicillium Corymbiferum
GC-FID
yes
Fungi
Penicillium Polonicum
malt extract agar; potato dextrose agar; water agar; yeast extract agar; Czapek agar
SPME-GC/MS
No
Fungi
Periconia Britannica
malt extract agar; potato dextrose agar; water agar; yeast extract agar; Czapek agar
SPME-GC/MS
No
Fungi
Saccharomyces Cerevisiae
synthetic minimal medium
GC-MS, EI
yes
Fungi
Saccharomyces Cerevisiae CR1
YEPDA
GC/MS
no
Fungi
Scolulariopsis Brevicaulis
GC-FID
yes
Fungi
Trichoderma Atroviride
malt extract agar; potato dextrose agar; water agar; yeast extract agar; Czapek agar
SPME-GC/MS
No
Fungi
Tuber Aestivum
n/a
microextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)
Fungi
Tuber Borchii
n/a
n/a
Fungi
Tuber Indicum
n/a
n/a
Fungi
Tuber Melanosporum
n/a
n/a
Fungi
Tuber Mesentericum
n/a
microextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)
Fungi
Verticillium Longisporum
potato dextrose agar (PDA), Czapek Dox liquid culture
GC-MS / SPME
no
Bacteria
Branhamella Catatthalis
Blood agar/chocolate blood aga
HS-SPME/GC-MS
no
Bacteria
Stenotrophomonas Maltophilia
Blood agar/chocolate blood aga
HS-SPME/GC-MS
no
Bacteria
Streptococcus Pneumoniae
Blood agar/chocolate blood aga
HS-SPME/GC-MS
no
Fungi
Hansenula Holstii
PYG
GC-MS
no
Bacteria
Bacillus Simplex
n/a
n/a
Bacteria
Bacillus Subtilis
n/a
n/a
Bacteria
Bacillus Weihenstephanensis
n/a
n/a
Bacteria
Microbacterium Oxydans
n/a
n/a
Bacteria
Serratia Marcescens
n/a
n/a
Bacteria
Stenotrophomonas Maltophilia
n/a
n/a
Bacteria
Streptomyces Lateritius
n/a
n/a
Bacteria
Pseudomonas Simiae AU
Nutrient broth; King's B agar
GC/MS
No
Bacteria
Staphylococcus Sciuri
877 liquid medium
SPME-GC/MS
Fungi
Phoma Sp.
n/a
Solid phase microextraction (SPME)
Fungi
Phomopsis Sp.
PDA medium
SPME-GC/MS
Yes
Bacteria
Serratia Plymuthica 3Re4-18
n/a
n/a
Bacteria
Serratia Plymuthica HRO-C48
n/a
n/a
Bacteria
Staphylococcus Epidermidis 2P3-18
n/a
n/a
Bacteria
Stenotrophomonas Rhizophila P69
n/a
n/a
Fungi
Tuber Aestivum
n/a
Gas chromatography-olfactometry (GC-O)
Fungi
Tuber Melanosporum
n/a
Gas chromatography-olfactometry (GC-O)
Bacteria
Enterobacter Cloacae
HS-SPME/GC-MS
Bacteria
Proteus Hauseri JN092591
LB liquid
SPME-GC/MS
Bacteria
Pseudomonas Aeruginosa
HS-SPME/GC-MS
Bacteria
Wautersiella Falsenii AM238687
LB liquid
SPME-GC/MS
Fungi
Phellinus Sp.
n/a
n/a
Fungi
Tuber Aestivum
n/a
n/a
Bacteria
Azospirillum Brasilense Cd
TSA
SPME-GC
no
Bacteria
Bacillus Pumilus ES4
TSA
SPME-GC
no
Bacteria
Escherichia Coli DH5a
TSA
SPME-GC
no
Fungi
Ampelomyces Sp. F-a-3
na
SPME-GC/MS
No
Fungi
Ascocoryne Sarcoides NRRL 50072
Minimal medium
PTR-MS and SPME GC-MS
Fungi
Candida Sake
Yeast Nitrogen base with 1% pectin
SPME / GCMS
no
Fungi
Hypoxylon Antochroum Blaci
PDA/WA + 500 mg l^-1 Chloramphenicol
SPME-GC/MS
Yes
Fungi
Muscodor Albus CZ-620
n/a
Headspace sampler/GC-MS
Fungi
Phoma Sp. GS8-3
na
SPME-GC/MS
No
Fungi
Saccharomyces Cerevisiae Y1001
n/a
n/a
Fungi
Trichoderma Atroviride
Potato dextrose agar
HS-SPME/GC-MS
no
Fungi
Trichoderma Atroviride ATCC 74058
Potato dextrose agar
HS-SPME/GC-MS
Fungi
Trichoderma Reesei
Potato dextrose agar
HS-SPME/GC-MS
no
Fungi
Trichoderma Virens
Potato dextrose agar
HS-SPME/GC-MS
no
Fungi
Xylaria Sp.
PDA medium
SPME-GC/MS
Yes
(4,7,7-trimethyl-3-bicyclo[2.2.1]heptanyl) Acetate
Mass-Spectra
Compound Details
Synonymous names
isoborneol acetate
Isobornyl acetate
KGEKLUUHTZCSIP-UHFFFAOYSA-N
Pichtosin
Bornyl ethanoate
L-BORNYLACETATE
BORNYL ACETATE
Acetic acid isobornyl
Bornyl acetic ether
endo-bornyl acetate
iso-bornyl acetate
AC1Q1LBC
AC1Q1LBD
Borneol, acetate
L-bornyl acetate
2-Camphanol acetate
2-Camphanyl acetate
D,L-Isobornyl Acetate
endo-2-Camphanyl ethanoate
AC1L1MK0
AC1Q624O
KSC643A2L
M580
BORNYL ACETATE (ISO)
CTK5E3025
endo-2- camphanol acetate
V0308
SCHEMBL117760
HMS3264P09
AK305643
BBL033932
BT000267
CHEMBL1439452
Jsp001645
LS-2587
NSC163480
NSC407158
NSC759844
OR338986
STK079562
AN-19137
AN-22962
AN-23897
FCH1484150
KB-00126
TRA0020925
TRA0095269
(-)-Bornyl acetate
(+)-Bornyl acetate
BB_NC-0749
MFCD00867808
AI3-00665
CCG-213841
DB-066148
DB-072157
NSC 407158
NSC-163480
NSC-407158
NSC-759844
RTR-009478
ST50308180
TR-009478
AKOS005392232
4CH-024769
FEMA No. 2159
FT-0623175
FT-0690920
L-(-)-Bornyl acetate
76-49-3
I14-13399
BBV-42867202
NCI60_020169
125-12-2
5655-61-8
MCULE-5021705670
NCGC00159354-02
NCGC00159354-03
AB01563199_01
EINECS 200-964-4
20347-65-3
28974-17-6
71424-71-0
92618-89-8
Pharmakon1600-01502510
SR-01000944256
(1,7,7-trimethylnorbornan-2-yl) acetate
MolPort-000-743-453
SR-01000944256-1
1,7-Trimethylbicyclo[2.2.1]heptan-2-ol acetate
1,7,7-Trimethylbicyclo(2.2.1)heptan-2-ol acetate
1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl acetate
1,7,7-Trimethylbicyclo[2.2.1]hept-2-yl acetate
endo-1,7,7-Trimethylbicyclo(2.2.1)hept-2-yl acetate
1,7,7-Trimethylbicyclo[2.2.1]hept-2-yl acetate #
(1,7,7-trimethyl-6-bicyclo[2.2.1]heptanyl) acetate
(4,7,7-trimethyl-3-bicyclo[2.2.1]heptanyl) acetate
1,7,7-Trimethylbicyclo(2.2.1)heptan-2-yl acetate, endo-
Acetic acid, 1,7,7-trimethyl-bicyclo[2.2.1]hept-2-yl ester
Bicyclo[2.2.1]heptan-2-ol,7,7-trimethyl-, acetate, endo-
endo-(1S)-1,7,7-Trimethylbicyclo[2.2.1]hept-2-yl acetate
Bicyclo(2.2.1)heptan-2-ol, 1,7,7-trimethyl-, acetate, endo-
Bicyclo[2.2.1]heptan-2-ol, 1,7,7-trimethyl-, acetate, endo-
Bicyclo[2.2.1]heptan-2-ol, 1,7,7-trimethyl-, acetate, (1S,2R,4S)-
BICYCLO[2.2.1]HEPTAN-2-OL,1,7,7-TRIMETHYL-, 2-ACETATE, (1S,2R,4S)-
Bicyclo(2.2.1)heptan-2-ol, 1,7,7-trimethyl-, acetate, (1R,2S,4R)-rel-
Bicyclo[2.2.1]heptan-2-ol,1,7,7-trimethyl-, 2-acetate, (1R,2S,4R)-rel-
Bicyclo[2.2.1]heptan-2-ol, 1,7,7-trimethyl-, 2-acetate, (1S,2R,4S)-
Bicyclo[2.2.1]heptan-2-ol, 1,7,7-trimethyl-, 2-acetate, (1R,2R,4R)-rel-
Bicyclo[2.2.1]heptan-2-ol, 1,7,7-trimethyl-, 2-acetate, (1R,2S,4R)-rel-
IUPAC name
(4,7,7-trimethyl-3-bicyclo[2.2.1]heptanyl) acetate
SMILES
CC(=O)OC1CC2CCC1(C2(C)C)C
Inchi
InChI=1S/C12H20O2/c1-8(13)14-10-7-9-5-6-12(10,4)11(9,2)3/h9-10H,5-7H2,1-4H3
Formula
C
1
2
H
2
0
O
2
PubChem ID
6448
Molweight
196.29
LogP
2.43
Atoms
34
Bonds
35
H-bond Acceptor
1
H-bond Donor
0
Chemical Classification
Terpenes
Esters
mVOC Specific Details
Microorganisms emitting the compound
Kingdom
Species
Biological Function
Origin/Habitat
Reference
Bacteria
Streptomyces Sp. GWS-BW-H5.
n/a
Dickschat et al., 2005_2
Bacteria
Chondromyces Crocatus
n/a
Schulz et al., 2004
Bacteria
Burkholderia Ambifaria LMG 17828
n/a
Burkholderia ambifaria LMG 17828 from root, LMG 19182 from rhizosphere and LMG 19467 from clinical.
Groenhagen et al., 2013
Bacteria
Burkholderia Ambifaria LMG 19182
n/a
Burkholderia ambifaria LMG 17828 from root, LMG 19182 from rhizosphere and LMG 19467 from clinical.
Groenhagen et al., 2013
Bacteria
Burkholderia Ambifaria LMG 19467
n/a
Burkholderia ambifaria LMG 17828 from root, LMG 19182 from rhizosphere and LMG 19467 from clinical.
Groenhagen et al., 2013
Bacteria
Carnobacterium Divergens 9P
n/a
Ercolini et al., 2009
Bacteria
Nannocystis Exedens Na E485
n/a
Dickschat et al., 2007
Bacteria
Nannocystis Exedens Na EB37
n/a
Dickschat et al., 2007
Bacteria
Nannocystis Exedens Subsp. Cinnabarina Na C29
n/a
Dickschat et al., 2007
Method
Kingdom
Species
Growth Medium
Applied Method
Verification
Bacteria
Streptomyces Sp. GWS-BW-H5.
n/a
n/a
Bacteria
Chondromyces Crocatus
n/a
n/a
Bacteria
Burkholderia Ambifaria LMG 17828
Luria-Bertani medium, Malt Extract
n/a
Bacteria
Burkholderia Ambifaria LMG 19182
Luria-Bertani medium, Malt Extract
n/a
Bacteria
Burkholderia Ambifaria LMG 19467
Luria-Bertani medium, Malt Extract
n/a
Bacteria
Carnobacterium Divergens 9P
n/a
n/a
Bacteria
Nannocystis Exedens Na E485
n/a
n/a
Bacteria
Nannocystis Exedens Na EB37
n/a
n/a
Bacteria
Nannocystis Exedens Subsp. Cinnabarina Na C29
n/a
n/a
1,3-benzothiazole
Mass-Spectra
Compound Details
Synonymous names
Benzosulfonazole
benzothiazol
BENZOTHIAZOLE
benzthiazole
IOJUPLGTWVMSFF-UHFFFAOYSA-N
Benzothiazole, analytical standard
BOT
Vangard BT
BENZO[D]THIAZOLE
benzo[d]thiazol
AC1L1OA4
Benzothiazole, 96%
SCHEMBL8430
1,3-Benzothiazole
KSC486M5N
NSC8040
B0092
CTK3I6656
G5BW2593EP
W9729
ZINC19726
1,3-Benzothiazole #
ACMC-209rv5
CHEMBL510309
RP20214
1-Thia-3-azaindene
CCRIS 7893
HSDB 2796
UNII-G5BW2593EP
AC-3297
AK105881
Benzothiazole, >=96%, FG
DTXSID7024586
FEMA Number 3256
HE020667
HE419098
Jsp004380
LS-1973
MP-2108
NSC 8040
NSC-8040
SBB058513
SCHEMBL9304593
STL268890
ZB000761
CHEBI:45993
DSSTox_CID_4586
O-2857
AJ-08402
AK-72791
AN-13114
ANW-40383
BR-72791
CJ-00148
DSSTox_GSID_24586
KB-47702
SC-18067
ST2412661
TL8005981
TRA0008463
USAF EK-4812
BDBM50444460
DSSTox_RID_77458
MFCD00005775
ZINC00019726
AI3-05742
DB-057562
RTR-029662
ST51023425
TR-029662
AKOS000120178
Epitope ID:138946
I01-0420
Q-100900
WLN: T56 BN DSJ
BRN 0109468
FEMA No. 3256
FT-0622731
FT-0660763
FT-0689534
MLS001050134
SMR001216577
95-16-9
Tox21_201853
Tox21_303232
Benzothiazole, Vetec(TM) reagent grade, 96%
F0001-2268
Z1245735190
CAS-95-16-9
MCULE-5257468117
NCGC00091399-01
NCGC00091399-02
NCGC00257070-01
NCGC00259402-01
EINECS 202-396-2
128366-28-9
MolPort-001-779-851
11895-EP2269978A2
11895-EP2269985A2
11895-EP2269991A2
11895-EP2270010A1
11895-EP2270113A1
11895-EP2270505A1
11895-EP2272828A1
11895-EP2272832A1
11895-EP2272935A1
11895-EP2272972A1
11895-EP2272973A1
11895-EP2275105A1
11895-EP2275409A1
11895-EP2275411A2
11895-EP2276085A1
11895-EP2277858A1
11895-EP2277869A1
11895-EP2277872A1
11895-EP2280000A1
11895-EP2281563A1
11895-EP2281818A1
11895-EP2281824A1
11895-EP2284150A2
11895-EP2284151A2
11895-EP2284152A2
11895-EP2284153A2
11895-EP2284155A2
11895-EP2284156A2
11895-EP2284157A1
11895-EP2284164A2
11895-EP2284920A1
11895-EP2287140A2
11895-EP2287148A2
11895-EP2287150A2
11895-EP2287165A2
11895-EP2287166A2
11895-EP2289871A1
11895-EP2289876A1
11895-EP2292586A2
11895-EP2292590A2
11895-EP2292592A1
11895-EP2292593A2
11895-EP2292611A1
11895-EP2292620A2
11895-EP2292630A1
11895-EP2295419A2
11895-EP2295421A1
11895-EP2295433A2
11895-EP2298732A1
11895-EP2298767A1
11895-EP2298828A1
11895-EP2301534A1
11895-EP2301912A2
11895-EP2301913A1
11895-EP2301914A1
11895-EP2301916A2
11895-EP2301923A1
11895-EP2301983A1
11895-EP2302003A1
11895-EP2305219A1
11895-EP2305637A2
11895-EP2305642A2
11895-EP2305643A1
11895-EP2305651A1
11895-EP2305652A2
11895-EP2305662A1
11895-EP2305675A1
11895-EP2305695A2
11895-EP2305696A2
11895-EP2305697A2
11895-EP2305698A2
11895-EP2308510A1
11895-EP2308562A2
11895-EP2308832A1
11895-EP2308840A1
11895-EP2308849A1
11895-EP2308850A1
11895-EP2308854A1
11895-EP2308863A1
11895-EP2311451A1
11895-EP2311796A1
11895-EP2311797A1
11895-EP2311798A1
11895-EP2311799A1
11895-EP2311842A2
11895-EP2314575A1
11895-EP2314582A1
11895-EP2314587A1
11895-EP2315303A1
11895-EP2316450A1
11895-EP2316459A1
11895-EP2371810A1
11895-EP2371811A2
11895-EP2371812A1
11895-EP2372804A1
11895-EP2378585A1
29076-EP2272517A1
29076-EP2277868A1
29076-EP2277869A1
29076-EP2277870A1
29076-EP2281815A1
29076-EP2305250A1
29076-EP2305640A2
29076-EP2305671A1
29076-EP2305675A1
29076-EP2305769A2
29076-EP2311826A2
29076-EP2311842A2
62566-EP2308812A2
87422-EP2270018A1
87422-EP2298780A1
87422-EP2305689A1
AC-907/25014160
4-27-00-01069 (Beilstein Handbook Reference)
InChI=1/C7H5NS/c1-2-4-7-6(3-1)8-5-9-7/h1-5
IUPAC name
1,3-benzothiazole
SMILES
C1=CC=C2C(=C1)N=CS2
Inchi
InChI=1S/C7H5NS/c1-2-4-7-6(3-1)8-5-9-7/h1-5H
Formula
C
7
H
5
NS
PubChem ID
7222
Molweight
135.18
LogP
2.11
Atoms
14
Bonds
15
H-bond Acceptor
1
H-bond Donor
0
Chemical Classification
Benzenoids
Thiazole
sulfur compounds
nitrogen compounds
heterocylic compounds
thiazoles
mVOC Specific Details
Boiling Point
Degree
Reference
227-228 DEG C AT 765 MM HG
Budavari, S. (ed.). The Merck Index - An Encyclopedia of Chemicals, Drugs, and Biologicals. Whitehouse Station, NJ: Merck and Co., Inc., 1996., p. 186
Volatilization
The Henry's Law constant for benzothiazole is estimated as 3.7 X 10-7 atm-cu m/mole(SRC) using a fragment constant estimation method(1). This value indicates that benzothiazole will volatilize slowly from water surfaces(2,SRC). 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) is estimated as approximately 114 days(2,SRC). The volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec) is estimated as approximately 832 days(2,SRC). Benzothiazole's Henry's Law constant(1,SRC) indicates that volatilization from moist soil surfaces should be slow(SRC).
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 pp. 15-1 to 15-29 (1990)
Soil Adsorption
The Koc of benzothiazole is estimated as approximately 295(SRC), using an experimental log Kow of 2.01(1,SRC) and a regression-derived equation(2,SRC). According to a recommended classification scheme(3), this estimated Koc value suggests that benzothiazole has moderate mobility in soil(SRC).
Literature:
(1) Hansch C et al; Exploring QSAR Hydrophobic, Electronic and Stearic Constants Washington DC: Amer Chem Soc (1995) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington DC: Amer Chem Soc pp. 4-9 (1990) (3) Swann RL et al; Res Rev 85: 23 (1983)
MS-Links
MS-MS Spectrum 152404
MS-MS Spectrum 235693
MS-MS Spectrum 235694
MS-MS Spectrum 152403
MS-MS Spectrum 235700
MS-MS Spectrum 235707
MS-MS Spectrum 235699
MS-MS Spectrum 235698
MS-MS Spectrum 235695
MS-MS Spectrum 89458
MS-MS Spectrum 235692
MS-MS Spectrum 235708
MS-MS Spectrum 235704
MS-MS Spectrum 235702
MS-MS Spectrum 235705
MS-MS Spectrum 235703
MS-MS Spectrum 235696
MS-MS Spectrum 152405
MS-MS Spectrum 89457
MS-MS Spectrum 235701
MS-MS Spectrum 235706
MS-MS Spectrum 235697
MS-MS Spectrum 89459
1D-NMR-Links
1D NMR Spectrum 4002
1D NMR Spectrum 4289
Microorganisms emitting the compound
Kingdom
Species
Biological Function
Origin/Habitat
Reference
Fungi
Trichodema Viride
n/a
Wheatley et al., 1997
Fungi
Trichoderma Viride (T60)
n/a
not shown
Wheatley et al., 1997
Bacteria
Chondromyces Crocatus Cm C2
n/a
Schulz et al., 2004
Bacteria
Chondromyces Crocatus Cm C5
n/a
Schulz et al., 2004
Bacteria
Alcaligenes Faecalis
Inhibition of Mycelium growth of Paecilomyces lilacinus and Pochonia chlamydosporia.
Zou et al., 2007
Bacteria
Arthrobacter Nitroguajacolius
Inhibition of Mycelium growth of Paecilomyces lilacinus and Pochonia chlamydosporia.
Zou et al., 2007
Bacteria
Bacillus Spp.
Inhibition of Mycelium growth of Paecilomyces lilacinus and Pochonia chlamydosporia.
Zou et al., 2007
Bacteria
Cyanobacteria
It has been shown to inhibit development of sclerotia of fungi.
Schulz and Dickschat, 2007
Bacteria
Lysobacter Gummosus
Inhibition of Mycelium growth of Paecilomyces lilacinus and Pochonia chlamydosporia.
Zou et al., 2007
Bacteria
Myxobacterium Spp.
It has been shown to inhibit development of sclerotia of fungi.
Schulz and Dickschat, 2007
Bacteria
Nannocystis Exedens Na EB37
n/a
Dickschat et al., 2007
Bacteria
Nannocystis Exedens Subsp. Cinnabarina Na C29
n/a
Dickschat et al., 2007
Bacteria
Pseudomonas Aurantiaca
Inhibition of mycelium growth and spore germination
Fernando et al., 2005
Bacteria
Pseudomonas Chlororaphis
It has been shown to inhibit development of sclerotia of fungi.
Schulz and Dickschat, 2007
Bacteria
Pseudomonas Corrugate
Inhibition of mycelium growth and spore germination
Fernando et al., 2005
Bacteria
Pseudomonas Fluorescens
Inhibition of mycelium growth and spore germination
Fernando et al., 2005
Bacteria
Pseudomonas Simiae AU
na
rhizosphere of a soybean field in the province of Rajasthan, India
Vaishnav et al., 2016
Bacteria
Salinispora Tropica CNB-440
na
marine sediment
Groenhagen et al., 2016
Bacteria
Sporosarcina Ginsengisoli
Inhibition of Mycelium growth of Paecilomyces lilacinus and Pochonia chlamydosporia.
Zou et al., 2007
Bacteria
Stenotrophomonas Maltophilia
Inhibition of Mycelium growth of Paecilomyces lilacinus and Pochonia chlamydosporia.
Zou et al., 2007
Bacteria
Streptomyces Sp. GWS-BW-H5.
n/a
Dickschat et al., 2005_2
Bacteria
Streptomyces Spp.
It has been shown to inhibit development of sclerotia of fungi.
Schulz and Dickschat, 2007
Fungi
Aspergillus Sp.
Seifert and King 1982
Fungi
Trichoderma Sp.
Nemcovic et al. 2008
Fungi
Tuber Magnatum
n/a
Italian geographical areas (Umbria, Emilia Romagna, Border region area between Emilia Romagna and Marche)
Gioacchini et al., 2008
Method
Kingdom
Species
Growth Medium
Applied Method
Verification
Fungi
Trichodema Viride
Malt extract/Low medium
GC/MS
Fungi
Trichoderma Viride (T60)
minimal agar
VOCS were analysed by Integrated Automated Thermal Desorbtion-GC-MS. The isolates were grown on a minimal agar medium with the carbon:nitrogen levels similar to that found in Scots pine wood. Covered cultures were incubated at 25°C for 48h.
Bacteria
Chondromyces Crocatus Cm C2
n/a
n/a
Bacteria
Chondromyces Crocatus Cm C5
n/a
n/a
Bacteria
Alcaligenes Faecalis
n/a
n/a
Bacteria
Arthrobacter Nitroguajacolius
n/a
n/a
Bacteria
Bacillus Spp.
n/a
n/a
Bacteria
Cyanobacteria
n/a
n/a
Bacteria
Lysobacter Gummosus
n/a
n/a
Bacteria
Myxobacterium Spp.
n/a
n/a
Bacteria
Nannocystis Exedens Na EB37
n/a
n/a
Bacteria
Nannocystis Exedens Subsp. Cinnabarina Na C29
n/a
n/a
Bacteria
Pseudomonas Aurantiaca
n/a
n/a
Bacteria
Pseudomonas Chlororaphis
n/a
n/a
Bacteria
Pseudomonas Corrugate
n/a
n/a
Bacteria
Pseudomonas Fluorescens
n/a
n/a
Bacteria
Pseudomonas Simiae AU
Nutrient broth; King's B agar
GC/MS
No
Bacteria
Salinispora Tropica CNB-440
seawater-based A1
GC/MS
Bacteria
Sporosarcina Ginsengisoli
n/a
n/a
Bacteria
Stenotrophomonas Maltophilia
n/a
n/a
Bacteria
Streptomyces Sp. GWS-BW-H5.
n/a
n/a
Bacteria
Streptomyces Spp.
n/a
n/a
Fungi
Aspergillus Sp.
no
Fungi
Trichoderma Sp.
no
Fungi
Tuber Magnatum
n/a
microextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)
Ethyl 2-methylpropanoate
Mass-Spectra
Compound Details
Synonymous names
Ethylisobutyrate
ethyl methylpropanoate
WDAXFOBOLVPGLV-UHFFFAOYSA-N
ETHYL ISOBUTYRATE
Ethyl isobutanoate
NATURAL ETHYL ISOBUTYRATE
Ethyl isobutyrate, analytical standard
Nat.Ethyl Isobutyrate
Isobutyric acid ethyl
Isobutyric acid ethyl ester
Ethyl 2-methylpropionate
Ethyl 2-methylpropanoate
ethyl-2-methylpropanoat
Ethyl iso-butyrate
AC1L1OJM
Isobutyric acid, ethyl ester
AC1Q63VQ
ethyl 2-methyl-propionyl
2-methylpropanoic acid ethyl ester
Ethyl isobutyrate (natural)
KSC492I9N
Ethyl 2,2-dimethylacetate
SCHEMBL80284
UN2385
I0105
Ethyl isobutyrate, 99%
2-methyl-propanoic acid ethyl ester
X6792
2-methyl-propionic acid ethyl ester
2-methylpropanoic acid, ethyl ester
CTK3J2496
RP19232
NSC97194
AC1Q3208
ACMC-209s8q
CHEMBL295870
9A9661LN4H
ZINC391109
SBB060711
OR381739
ZB011951
OR034209
Ethyl ester of 2-methyl-propanoic acid
WLN: 2OVY1&1
UN 2385
LS-2731
DTXSID7047728
CHEBI:87303
UNII-9A9661LN4H
SC-23652
ANW-40872
TRA0075071
AN-24456
CJ-03469
NSC-97194
NSC 97194
LMFA07010503
ZINC00391109
MFCD00009165
AI3-06121
TR-032409
ST51046839
KB-201075
RTR-032409
I14-2583
AKOS008948132
Propanoic acid,2-methyl-, ethyl ester
Q-201085
BRN 0773846
FT-0625782
FEMA No. 2428
97-62-1
Propionic acid, 2-methyl-, ethyl ester
Propanoic acid, 2-methyl-, ethyl ester
Ethyl isobutyrate, >=98%, FCC, FG
MCULE-7190269066
EINECS 202-595-4
Ethyl isobutyrate [UN2385] [Flammable liquid]
Ethyl isobutyrate, natural, >=98%, FCC, FG
MolPort-001-791-907
Ethyl isobutyrate [UN2385] [Flammable liquid]
19540-EP2314576A1
WE(2:0/3:0(2Me))
InChI=1/C6H12O2/c1-4-8-6(7)5(2)3/h5H,4H2,1-3H
IUPAC name
ethyl 2-methylpropanoate
SMILES
CCOC(=O)C(C)C
Inchi
InChI=1S/C6H12O2/c1-4-8-6(7)5(2)3/h5H,4H2,1-3H3
Formula
C
6
H
1
2
O
2
PubChem ID
7342
Molweight
116.16
LogP
1.52
Atoms
20
Bonds
19
H-bond Acceptor
1
H-bond Donor
0
Chemical Classification
Esters
mVOC Specific Details
MS-Links
MS-MS Spectrum 84601
MS-MS Spectrum 84600
MS-MS Spectrum 146491
MS-MS Spectrum 146492
MS-MS Spectrum 146490
MS-MS Spectrum 84602
Microorganisms emitting the compound
Kingdom
Species
Biological Function
Origin/Habitat
Reference
Fungi
Geotrichum Candidum
compost mixed with milky fermented product
Zirbes et al. 2016
Fungi
Tuber Borchii
T. melanosporum, T. borchii were collected from northern Italy (Piedmont) and T. indicum from Yunnan and Sichuan Provinces (China).
Splivallo et al., 2007b
Bacteria
Actinomycetes Spp.
n/a
Schulz and Dickschat, 2007
Bacteria
Nannocystis Exedens Na EB37
n/a
Dickschat et al., 2007
Bacteria
Streptomyces Sp. GWS-BW-H5.
n/a
Dickschat et al., 2005_2
Method
Kingdom
Species
Growth Medium
Applied Method
Verification
Fungi
Geotrichum Candidum
medium 863
SPME-GC-MS
yes
Fungi
Tuber Borchii
Yes
Bacteria
Actinomycetes Spp.
n/a
n/a
Bacteria
Nannocystis Exedens Na EB37
n/a
n/a
Bacteria
Streptomyces Sp. GWS-BW-H5.
n/a
n/a
5-propyloxolan-2-one
Mass-Spectra
Compound Details
Synonymous names
gamma-Propiobutyrolactone
gamma-Enanthonolactone
gamma-Oenantholacton
gamma-Heptanolactone
VLSVVMPLPMNWBH-UHFFFAOYSA-N
gamma-Heptalactone
Gamma Heptalactone
gamma-Propyl-gamma-butyrolactone
.gamma.-Propiobutyrolactone
AC1Q6HFR
4-Hydroxyheptanoic acid lactone
4-Heptanolide
.gamma.-Heptanolactone
AC1L1PG6
gamma-Heptalactone (natural)
.gamma.-Heptanolide
.gamma.-Heptalactone
5-propyltetrahydrofuran-2-one
Heptan-4-olide
M519
4-Hydroxyheptanoic acid, gamma-lactone
5-PROPYLDIHYDRO-2-FURANONE
5-propyldihydrofuran-2-one
Heptanolide-4,1
1,4-Heptanolide
CTK4F8061
4-Propyl-4-hydroxybutanoic acid lactone
5-propyloxolan-2-one
5-propyl-2-oxolanone
NSC46352
NSC46097
SCHEMBL891524
CHEMBL365316
HE009472
HE292373
LS-2780
DTXSID5047611
Jsp000498
CHEBI:89744
A801165
AN-24706
NSC-46352
NSC 46097
DA-19666
DSSTox_GSID_47611
NSC-46097
DSSTox_RID_82453
LMFA07040012
BDBM50168009
DSSTox_CID_27611
MFCD00036498
.gamma.-Propyl-.gamma.-butyrolactone
5-Propyl-dihydro-furan-2-one
4-Hydroxyheptanoic acid, .gamma.-lactone
TR-001093
5-propyldihydrofuran-2(3h)-one
KB-192088
DB-040600
I14-6125
W-108792
AKOS015905123
FEMA No. 2539
BRN 0109569
Tox21_302676
Dihydro-5-propylfuran-2(3H)-one
Dihydro-5-propyl-2(3H)-furanone
5-Propyldihydro-2(3H)-furanone #
gamma-Heptalactone, >=98%, FCC, FG
105-21-5
(+/-)-gamma-Propyl-gamma-butyrolactone
NCGC00256923-01
1336-71-6
CAS-105-21-5
2(3H)-Furanone,5-propyl-
EINECS 203-279-9
57129-71-2
26524-73-2
(+/-)-4-Heptanolide
Heptanoic acid, 4-hydroxy-, .gamma.-lactone
2(3H)-Furanone, dihydro-5-propyl-
MolPort-001-781-618
(+/-)-Dihydro-5-propyl-2(3H)-furanone
IUPAC name
5-propyloxolan-2-one
SMILES
CCCC1CCC(=O)O1
Inchi
InChI=1S/C7H12O2/c1-2-3-6-4-5-7(8)9-6/h6H,2-5H2,1H3
Formula
C
7
H
1
2
O
2
PubChem ID
7742
Molweight
128.171
LogP
1.53
Atoms
21
Bonds
21
H-bond Acceptor
1
H-bond Donor
0
Chemical Classification
Lactone
lactones
esters
heterocyclic compounds
mVOC Specific Details
MS-Links
MS-MS Spectrum 12064
MS-MS Spectrum 12063
MS-MS Spectrum 12062
MS-MS Spectrum 18735
MS-MS Spectrum 18734
MS-MS Spectrum 18736
Microorganisms emitting the compound
Kingdom
Species
Biological Function
Origin/Habitat
Reference
Bacteria
Dinoroseobacter Shibae Strain DFL-27
n/a
Dickschat et al., 2005_4
Bacteria
Dinoroseobacter Sp.
n/a
Schulz and Dickschat, 2007
Bacteria
Loktanella Sp.
n/a
Schulz and Dickschat, 2007
Bacteria
Nannocystis Exedens Na EB37
n/a
Dickschat et al., 2007
Bacteria
Nannocystis Exedens Subsp. Cinnabarina Na C29
n/a
Dickschat et al., 2007
Bacteria
Stigmatella Sp.
n/a
Schulz and Dickschat, 2007
Method
Kingdom
Species
Growth Medium
Applied Method
Verification
Bacteria
Dinoroseobacter Shibae Strain DFL-27
n/a
n/a
Bacteria
Dinoroseobacter Sp.
n/a
n/a
Bacteria
Loktanella Sp.
n/a
n/a
Bacteria
Nannocystis Exedens Na EB37
n/a
n/a
Bacteria
Nannocystis Exedens Subsp. Cinnabarina Na C29
n/a
n/a
Bacteria
Stigmatella Sp.
n/a
n/a
Butan-2-yl Acetate
Mass-Spectra
Compound Details
Synonymous names
acetatedebutylesecondaire
1-methylpropylethanoate
Booksaver
Cascorez
DCKVNWZUADLDEH-UHFFFAOYSA-N
Ethenyl acetate homopolymer
POLYVINYL ACETATE
Rhodopas
1-methylpropylacetate
Danfirm
Daratak
Duvilax
Movinyl
Soloid
Soviol
AYAA
AYAF
AYJV
Bakelite AYAA
Bakelite AYAF
Bakelite AYAT
Butyl acetates
Gelva
Lemac
Polyvinyl acetate resin
PVAE
Vinac
Merckogel OR
Mowilith DV
Pioloform F
Rhodopas BB
1-Methylpropyl ethanoate
2-butylacetate
Acetate de butyle secondaire
Duvilax HN
Emultex F
Ethenyl acetate, homopolymer
Everflex B
Mowilith D
Poly(vinylacetate)
Polyfox PO
Rhodopas B
Rhodopas M
sec-Butyl ethanoate
Vinacet D
Vinnapas B
1-Methylpropyl acetate
AC1L1PHI
AC1Q2SCO
Elmer's Glue All
SEC-BUTYL ACETATE
sec-Butyl alcohol acetate
Acetic acid secondary butyl ester
ACMC-1BTHS
En-cor
2-Butanol acetate
acetic acid sec-butyl
sec-butyl esters-butyl acetate
Toabond 2
Toabond 6
2-Butyl acetate
Acetic acid ethenyl ester, homopolymer
dl-sec-Butyl acetate
Movinyl 50M
Mowilith 30
Mowilith 50
Mowilith 70
Mowilith 90
Mowilith M70
Poly(vinyl acetate)
Raviflex 43
Toabond 40H
Acetic Acid sec-Butyl Ester
Acetic acid,1-methylpropyl ester
PS 3h
Rhodopas HV 2
Acetic acid vinyl ester, polymers
Cemedine 196
Gelva 25
KSC503Q5R
Polisol S-3
Polyco 117FR
Polysol S 5
Polysol S 6
Protex (polymer)
Rhodopas 010
Ucar 15
Vinipaint 555
7525AF
76 Res
Bakelite LP 90
Bond CH 3
butan-2-yl acetate
Cevian 380
DCA 70
Gohensil E 50Y
Movinyl 114
Movinyl 801
NSC8034
Polyco 953
Rhodopas 5000SMR
SCHEMBL26183
SP 60
Vinac B 7
Vinac RP251
Vinalite D 50N
Vinnapas UW 50
A0025
Acetic acid, ethenyl ester, homopolymer
Asahisol 1527
CTK4A3858
D 50
Duvilax BD 20
Duvilax LM 52
Gelva CSV 16
HSDB 673
Merckogen 6000
Polyfox P 20
Polysol 1000AX
Polysol PS 10
Rhodopas 5425
Rhodopas A 10
Sakunol SN 08
Ucar 130
Vinac ASB 10
Vinapol A 16
Vinnapas B 17
Acetate de butyle secondaire [French]
Acetic acid, 1-methylpropyl ester
Acetic acid, sec-butyl ester
ASB 516
Bond CH 18
Borden 2123
EBD19792
Esnil P 18
Formvar 1285
Gelva S 55H
Gelva TS 22
Gelva TS 23
Gelva TS 30
Gelva TS 85
Gelva V 15
Gelva V 25
National starch 1014
OM 100
Polyco 2116
Polyco 2134
Polysol 1000
Polysol 1200
Rhodopas AM 041
RL00247
UK 131
Vinamul 9300
HSDB 1250
Kurare OM 100
Lemac 1000
LTBB002237
P-170
V 501
Vinnapas B 100
Acetic acid, vinyl ester, polymer
Cevian A 678
CH3COOCH(CH3)C2H5
D 50 M
DTXSID0047612
EP 1208
EP 1436
EP 1437
EP 1463
Gelva GP 702
Gelva V 100
Gelva V 800
Gohsenyl E 50 Y
LS-2470
Meikatex 5000NG60
NS 2842
NSC 8034
NSC-8034
OR 1500
OR033983
OR197533
OR282704
OR369105
RV225-5B
VA 0112
Acetic acid, 2-butoxy ester
Mokotex D 2602
sec-Butyl acetate, 99%
AN-24715
ANW-15227
Bond CH 1200
FCH1117739
LS-11208
TRA0099547
ACN-S002424
MFCD00009328
R 10688
S-Nyl-P 42
Elvacet 81-900
Plyamul 40-155
Plyamul 40-350
RTR-001140
TR-001140
Vinalite DS 41/11
AKOS015915371
D 50 (Polymer)
I14-5852
J-001429
J-520419
BRN 1720689
FT-0653023
SP 60 (Ester)
National 120-1207
Resyn 25-1014
Resyn 25-1025
WLN: 2Y1 & OV1
105-46-4
MCULE-8410375215
EINECS 203-300-1
Butyl acetates [UN1123] [Flammable liquid]
116698-48-7
MolPort-001-783-794
MolPort-039-193-725
Butyl acetates [UN1123] [Flammable liquid]
4-02-00-00148 (Beilstein Handbook Reference)
IUPAC name
butan-2-yl acetate
SMILES
CCC(C)OC(=O)C
Inchi
InChI=1S/C6H12O2/c1-4-5(2)8-6(3)7/h5H,4H2,1-3H3
Formula
C
6
H
1
2
O
2
PubChem ID
7758
Molweight
116.16
LogP
1.22
Atoms
20
Bonds
19
H-bond Acceptor
1
H-bond Donor
0
Chemical Classification
Esters
mVOC Specific Details
Microorganisms emitting the compound
Kingdom
Species
Biological Function
Origin/Habitat
Reference
Fungi
Tuber Aestivum
n/a
Fortywoodland of the Basilicata region
Mauriello et al., 2004
Fungi
Tuber Brumale
n/a
Fortywoodland of the Basilicata region
Mauriello et al., 2004
Bacteria
Nannocystis Exedens Subsp. Cinnabarina Na C29
n/a
Dickschat et al., 2007
Method
Kingdom
Species
Growth Medium
Applied Method
Verification
Fungi
Tuber Aestivum
n/a
microextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)
Fungi
Tuber Brumale
n/a
microextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)
Bacteria
Nannocystis Exedens Subsp. Cinnabarina Na C29
n/a
n/a
5-methyloxolan-2-one
Mass-Spectra
Compound Details
Synonymous names
Valerolactone
Gamma Valerolactone
gamma-Pentanolactone
gamma-Valerolactone
gamma-Valeryllactone
GAEKPEKOJKCEMS-UHFFFAOYSA-N
gamma-Pentalactone
gamma-Valerolakton
4-methylbutyrolactone
y-Valerolactone
gamma-Methyl-gamma-butyrolactone
gamma-Valerolactone, analytical standard
4-Pentalactone
4-Valerolactone
4-Hydroxypentanoic acid lactone
4-Pentanolide
AC1L1PUX
AC1Q2QQE
4-Hydroxyvaleric acid lactone
4-Methyl-gamma-butyrolactone
.gamma.-Pentanolactone
.gamma.-Valerolactone
.gamma.-Pentalactone
.gamma.-Valerolakton
5-Methyltetrahydro-2-furanone
5-methyltetrahydrofuran-2-one
gamma-Valerolakton [Czech]
KSC492E8F
Pentanolide-1,4
SCHEMBL37255
4-Methyl-4-hydroxybutanoic acid lactone
CTK3J2282
(R)-?-VALEROLACTONE
5-methyloxolan-2-one
ACMC-2098zm
CHEMBL195593
NE10397
NSC33700
4-Methyl-.gamma.-butyrolactone
CCRIS 3597
Dihydro-5-methyl-2-furanone
AK117314
BBL011475
DTXSID0047618
HE000158
HE094925
HE149712
HE149713
HE294175
Jsp000712
LS-3151
STL146587
CHEBI:48569
Pentanoic acid, .gamma.-lactone
AN-22505
ANW-15920
DSSTox_GSID_47618
NSC 33700
NSC-33700
SC-19108
.gamma.-Methyl-.gamma.-butyrolactone
4-Hydroxypentanoic acid, .gamma.-lactone
5-methyl-dihydro-furan-2-one
BB_SC-7058
BDBM50168010
DSSTox_CID_27618
DSSTox_RID_82456
LMFA07040008
MFCD00005400
5-Methyldihydro-2(3H)-furanone
5-methyldihydrofuran-2(3H)-one
AI3-04327
DB-003681
KB-246622
RTR-001925
ST24029532
TR-001925
AKOS005206963
I14-1390
J-002085
BRN 0080420
FEMA No. 3103
FT-0605160
FT-0626628
gamma-Valerolactone, ReagentPlus(R), 99%
gamma-Valerolactone, natural, 95%, FG
Pentanoic acid, 4-hydroxy-, gamma-lactone
(R)-I(3)-Valerolactone
5-Methyldihydro-2(3H)-furanone #
AZ0001-0023
DIHYDRO-5-METHYL-2(3H)-FURANONE
Dihydro-5-methylfuran-2(3H)-one
EN300-61318
gamma-Valerolactone, >=99%, FCC, FG
Tox21_302624
Valeric acid, 4-hydroxy-, gamma-lactone
108-29-2
F0001-0163
Z1251171283
gamma-Valerolactone, Vetec(TM) reagent grade, 98%
MCULE-3014789527
NCGC00256671-01
CAS-108-29-2
dihydro-5-methyl-2(3H)-furanone,
EINECS 203-569-5
57129-69-8
2-FURANYL, TETRAHYDRO-2-METHYL-5-OXO-
Pentanoic acid, 4-hydroxy-, .gamma.-lactone
2(3H)-Furanone, dihydro-5-methyl-
MolPort-003-939-842
Valeric acid, 4-hydroxy-, .gamma.-lactone
2(3H)-Furanone, dihydr-5-methyl-
(.+/-.)-4-Methylbutyrolactone
148666-EP2289879A1
148666-EP2374895A1
4,5-Dihydro-5-methyl-2(3H)-furanone
(.+/-.)-.gamma.-Valerolactone
5-17-09-00024 (Beilstein Handbook Reference)
2(3H)-Furanone, dihydro-5-methyl-, (.+/-.)-
IUPAC name
5-methyloxolan-2-one
SMILES
CC1CCC(=O)O1
Inchi
InChI=1S/C5H8O2/c1-4-2-3-5(6)7-4/h4H,2-3H2,1H3
Formula
C
5
H
8
O
2
PubChem ID
7921
Molweight
100.117
LogP
0.57
Atoms
15
Bonds
15
H-bond Acceptor
1
H-bond Donor
0
Chemical Classification
Lactone
Ketone
lactones
esters
heterocyclic compounds
mVOC Specific Details
MS-Links
MS-MS Spectrum 137189
MS-MS Spectrum 46256
MS-MS Spectrum 137187
MS-MS Spectrum 137188
MS-MS Spectrum 46255
MS-MS Spectrum 46254
1D-NMR-Links
1D NMR Spectrum 3784
1D NMR Spectrum 4043
Microorganisms emitting the compound
Kingdom
Species
Biological Function
Origin/Habitat
Reference
Bacteria
Pseudomonas Frederiksbergensis S04
na
phyllosphere of field-grown potato plants
Hunziker et al., 2015
Bacteria
Pseudomonas Vranovensis R01
na
rhizosphere of field-grown potato plants
Hunziker et al., 2015
Bacteria
Loktanella Sp. Bio-204
n/a
Dickschat et al., 2005_4
Bacteria
Salinispora Tropica CNB-440
na
marine sediment
Groenhagen et al., 2016
Bacteria
Collimonas Fungivorans Ter331
n/a
Garbeva et al., 2013
Bacteria
Collimonas Pratensis Ter91
n/a
Garbeva et al., 2013
Bacteria
Paenibacillus Sp. P4
na
rhizosphere of Marram grass in sandy dune soils, Netherlands
Garbeva et al., 2014
Bacteria
Dinoroseobacter Sp.
n/a
Schulz and Dickschat, 2007
Bacteria
Loktanella Sp.
n/a
Schulz and Dickschat, 2007
Bacteria
Nannocystis Exedens Subsp. Cinnabarina Na C29
n/a
Dickschat et al., 2007
Bacteria
Stigmatella Aurantiaca DW4/3-1
n/a
Dickschat et al., 2005_5
Bacteria
Stigmatella Aurantiaca Sg A15
n/a
Dickschat et al., 2005_5
Bacteria
Stigmatella Sp.
n/a
Schulz and Dickschat, 2007
Method
Kingdom
Species
Growth Medium
Applied Method
Verification
Bacteria
Pseudomonas Frederiksbergensis S04
LB medium
GC/MS
Yes
Bacteria
Pseudomonas Vranovensis R01
LB medium
GC/MS
Yes
Bacteria
Loktanella Sp. Bio-204
n/a
n/a
Bacteria
Salinispora Tropica CNB-440
seawater-based A1
GC/MS
Bacteria
Collimonas Fungivorans Ter331
sand supplemented with artificial root exudates
Headspace trapping/GC-MS
Bacteria
Collimonas Pratensis Ter91
sand supplemented with artificial root exudates
Headspace trapping/GC-MS
Bacteria
Paenibacillus Sp. P4
sand containing artificial root exudates
GC/MS
No
Bacteria
Dinoroseobacter Sp.
n/a
n/a
Bacteria
Loktanella Sp.
n/a
n/a
Bacteria
Nannocystis Exedens Subsp. Cinnabarina Na C29
n/a
n/a
Bacteria
Stigmatella Aurantiaca DW4/3-1
n/a
n/a
Bacteria
Stigmatella Aurantiaca Sg A15
n/a
n/a
Bacteria
Stigmatella Sp.
n/a
n/a
Ethyl 3-methylbutanoate
Mass-Spectra
Compound Details
Synonymous names
Ethylisovalerate
Ethyl isopentanoate
Ethyl isovalerianate
PPXUHEORWJQRHJ-UHFFFAOYSA-
PPXUHEORWJQRHJ-UHFFFAOYSA-N
ETHYL ISOVALERATE
NATURAL ETHYL ISOVALERATE
Ethyl beta-methylbutyrate
Isopentanoic acid ethyl ester
Ethyl iso-pentanoate
Ethyl isovalerate, analytical standard
Isovaleric Acid Ethyl Ester
ethyl iso-valerate
Ethyl 3-methylbutanoate
AC1L1PWX
Ethyl 3-methylbutyrate
ACMC-1BQVM
Nat. Ethyl Isovalerate
AC1Q34NZ
Isovaleric acid, ethyl ester
3-Methylbutanoic acid ethyl ester
ethyl 3-methyl-butanoate
Ethyl isovalerate (natural)
3-Methylbutyric acid ethyl ester
KSC489Q3L
NSC8869
SCHEMBL27828
7792AF
3-Methyl-butanoic acid ethyl ester
I0194
CTK3I9835
Ethyl isovalerate, 98%
3-methyl-butyric acid ethyl ester
ZINC388077
CCRIS 1345
C12290
LS-2365
OR199856
SBB061114
OR012086
ZB011269
NSC 8869
CHEMBL3183097
NSC-8869
DTXSID3047057
CHEBI:31571
TRA0080160
SC-26816
ANW-15965
AN-22519
CJ-03100
DSSTox_GSID_47057
KB-51604
ZINC00388077
LMFA07010511
MFCD00009203
DSSTox_RID_82074
DSSTox_CID_27057
AI3-21996
9ZZ5597636
RTR-033998
ST51047176
TR-033998
AKOS008947869
J-002174
I14-2584
Butanoicacid, 3-methyl-, ethyl ester
FEMA No. 2463
FT-0627532
FT-0626198
BRN 1744677
UNII-9ZZ5597636
Tox21_301194
108-64-5
Butanoic acid, 3-methyl-, ethyl ester
F1905-7028
Ethyl isovalerate, >=98%, FCC, FG
(CH3)2CHCH2C(O)OC2H5
WLN: 2OV1Y1 & 1
Butyric acid, 3-methyl-, ethyl ester
NCGC00248327-01
MCULE-1409113611
NCGC00255092-01
EINECS 203-602-3
CAS-108-64-5
Ethyl isovalerate, natural, >=98%, FCC, FG
117442-70-3
MolPort-001-791-909
Ethyl isovalerate, purum, >=97.0% (GC)
WE(2:0/4:0(3Me))
Butyric acid, 3-methyl-, ethyl ester (6CI,7CI,8CI)
InChI=1/C7H14O2/c1-4-9-7(8)5-6(2)3/h6H,4-5H2,1-3H3
IUPAC name
ethyl 3-methylbutanoate
SMILES
CCOC(=O)CC(C)C
Inchi
InChI=1S/C7H14O2/c1-4-9-7(8)5-6(2)3/h6H,4-5H2,1-3H3
Formula
C
7
H
1
4
O
2
PubChem ID
7945
Molweight
130.187
LogP
1.71
Atoms
23
Bonds
22
H-bond Acceptor
1
H-bond Donor
0
Chemical Classification
Esters
alkenes
mVOC Specific Details
MS-Links
MS-MS Spectrum 108001
MS-MS Spectrum 175113
MS-MS Spectrum 108000
MS-MS Spectrum 175114
MS-MS Spectrum 175115
MS-MS Spectrum 108002
1D-NMR-Links
1D NMR Spectrum 4045
1D NMR Spectrum 3786
Microorganisms emitting the compound
Kingdom
Species
Biological Function
Origin/Habitat
Reference
Bacteria
Staphylococcus Aureus
n/a
Hettinga et al., 2008
Bacteria
Coagulase-negative Staphylococci
n/a
Hettinga et al., 2008
Bacteria
Streptococcus Dysgalactiae
n/a
Hettinga et al., 2008
Bacteria
Streptococcus Uberis
n/a
Hettinga et al., 2008
Fungi
Geotrichum Candidum
compost mixed with milky fermented product
Zirbes et al. 2020
Bacteria
Nannocystis Exedens Na EB37
n/a
Dickschat et al., 2007
Fungi
Tuber Aestivum
n/a
T. melanosporum was from the cultivated truffle zones in the province and T. aestivum from the natural truffle zones in the same region
Cullere et al., 2010
Fungi
Tuber Melanosporum
n/a
T. melanosporum was from the cultivated truffle zones in the province and T. aestivum from the natural truffle zones in the same region
Cullere et al., 2010
Fungi
Tuber Aestivum
n/a
Agricultural Centre of Castilla and León Community (Monasterio de la Santa Espina, Valladolid, Spain) and Navaleno (Soria, Spain).
Diaz et al., 2003
Fungi
Tuber Borchii
T. melanosporum, T. borchii were collected from northern Italy (Piedmont) and T. indicum from Yunnan and Sichuan Provinces (China).
Splivallo et al., 2007b
Fungi
Tuber Melanosporum
n/a
Agricultural Centre of Castilla and León Community (Monasterio de la Santa Espina, Valladolid, Spain) and Navaleno (Soria, Spain).
Diaz et al., 2003
Method
Kingdom
Species
Growth Medium
Applied Method
Verification
Bacteria
Staphylococcus Aureus
Milk
HS-SPME/GC-MS
Bacteria
Coagulase-negative Staphylococci
Milk
HS-SPME/GC-MS
Bacteria
Streptococcus Dysgalactiae
Milk
HS-SPME/GC-MS
Bacteria
Streptococcus Uberis
Milk
HS-SPME/GC-MS
Fungi
Geotrichum Candidum
medium 863
SPME-GC-MS
yes
Bacteria
Nannocystis Exedens Na EB37
n/a
n/a
Fungi
Tuber Aestivum
n/a
Gas chromatography-olfactometry (GC-O)
Fungi
Tuber Melanosporum
n/a
Gas chromatography-olfactometry (GC-O)
Fungi
Tuber Aestivum
n/a
Headspace solid-phase microextraction (HS-SPME) combined with GC-MS
Fungi
Tuber Borchii
Yes
Fungi
Tuber Melanosporum
n/a
Headspace solid-phase microextraction (HS-SPME) combined with GC-MS
Dodecan-1-ol
Mass-Spectra
Compound Details
Synonymous names
Dodecylalcohol
Hydroxydodecane
laurylalcohol
Dodecanol
LQZZUXJYWNFBMV-UHFFFAOYSA-N
Dodecyl alcohol
Duodecyl alcohol
Laurinic alcohol
Lauroyl alcohol
Undecyl carbinol
Dodecyl alcoho
Lauric alcohol
Lauryl alcohol
Lorol
Lorol special
Pisol
1-Hydroxydodecane
n-Dodecanol
Lipocol L
1DO
AC1Q7CPX
n-Dodecyl alcohol
n-Lauryl alcohol
1-DODECANOL
Dodecanol-1
Siponol L2
Siponol L5
1-Dodecyl alcohol
AC1L1QH4
AC1Q2W6M
Alcohol C12
C12 alcohol
Hainol 12SS
Karukoru 20
Lorol 5
Lorol 7
1-Dodecanol, analytical standard
Conol 20P
Conol 20PP
Lauryl 24
Lorol C12
SCHEMBL6844
Sipol L12
Siponol 25
Adol 10
Adol 11
Adol 12
Alfol 12
Dodecan-1-ol
EPAL 12
KSC175C0L
Lorol 11
n-Lauryl alcohol, primary
UNII-2C8M6XLB5C component LQZZUXJYWNFBMV-UHFFFAOYSA-N
UNII-T7ZJT3I9X2 component LQZZUXJYWNFBMV-UHFFFAOYSA-N
ACMC-1C59L
CHEMBL24722
NAA 42
NSC3724
Alcohol C-12
Cachalot L-50
Cachalot L-90
CCRIS 662
CTK0H5105
D0978
HMDB11626
Philcohol 1200
DB06894
Dytol J-68
Lorol C 12
n-Dodecan-1-ol
NE10351
UNII-S4827SZE3L component LQZZUXJYWNFBMV-UHFFFAOYSA-N
178A96NLP2
C02277
C8-18 Alcohols
Dodecanol, 1-
Fatty alcohol(C12)
HSDB 1075
WLN: Q12
CO-1214
CO-1214N
CO-1214S
CS-D1360
DTXSID5026918
FEMA Number 2617
Lorol C8-C10 special
LP003195
LS-2878
MA-1214
NSC 3724
NSC-3724
SBB008734
STL301829
UNII-B1K89384RJ component LQZZUXJYWNFBMV-UHFFFAOYSA-N
CHEBI:28878
Co-1214S1-dodecanol
DSSTox_CID_6918
Lauryl alcohol, United States Pharmacopeia (USP) Reference Standard
S 1298
UNII-178A96NLP2
ZINC1529403
AN-43138
ANW-16485
DSSTox_GSID_26918
KB-12051
Lorol C12-C14
TRA0037635
Alcohols, C8-18
DSSTox_RID_78253
LMFA05000001
MFCD00004753
Nacol 12-96
AI3-00309
DB-003637
Lauryl alcohol, >=98%, FG
RTR-002445
ST51046177
TR-002445
AKOS009031450
EPA Pesticide Chemical Code 001509
Q-200121
BRN 1738860
FEMA No. 2617
FT-0607710
FT-0619169
FT-0638555
FT-0638873
FT-0693265
Lorol C 12/98
I14-17885
I14-59074
I14-94627
1-Dodecanol, 98.0%
1-Dodecanol, reagent grade, 98%
EN300-20043
Fatty (C8-C18) alcohol
Tox21_202124
Tox21_300120
112-53-8
3B1-001845
Dytol J-68 (VAN)
1322-35-6
8014-32-2
8032-08-4
8032-09-5
8032-10-8
MCULE-9381688904
NCGC00164341-01
NCGC00164341-02
NCGC00164341-03
NCGC00253987-01
NCGC00259673-01
CAS-112-53-8
EINECS 203-982-0
EINECS 271-359-0
Oxo alcohol still bottoms (C8-18 alcohols)
27342-88-7
68551-07-5
68855-55-0
75782-86-4
1-Dodecanol, ACS reagent, >=98.0%
1-dodecanol (ACD/Name 4.0)
1-Dodecanol, 98% 250g
1-Dodecanol, SAJ special grade, >=97.0%
1-Dodecanol, Selectophore(TM), >=98.0%
MolPort-001-779-974
1-Dodecanol, Vetec(TM) reagent grade, 98%
1173838-88-4
Co 12Co-1214Co-1214N
4-01-00-01844 (Beilstein Handbook Reference)
IUPAC name
dodecan-1-ol
SMILES
CCCCCCCCCCCCO
Inchi
InChI=1S/C12H26O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h13H,2-12H2,1H3
Formula
CH
3
(CH
2
)
1
0
CH
2
OH
PubChem ID
8193
Molweight
186.339
LogP
4.36
Atoms
39
Bonds
38
H-bond Acceptor
1
H-bond Donor
1
Chemical Classification
Alcohols
mVOC Specific Details
Volatilization
The Henry's Law constant for 1-dodecanol is reported as 5.19X10-5 atm-cu m/mole(1). This Henry's Law constant indicates that 1-dodecanol 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)(2) is estimated as 27 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)(2) is estimated as 12 days(SRC). However, volatilization from water surfaces is expected to be attenuated by adsorption to suspended solids and sediment in the water column. The volatilization half-life from a model pond is about 11 months when adsorption is considered(3). 1-Dodecanol's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). 1-Dodecanol is not expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 8.48X10-4 mm Hg(4).
Literature:
(1) Yaws CL et al; Waste Manag 17: 541-7 (1997) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (3) US EPA; EXAMS II Computer Simulation (1987) (4) Daubert TE, Danner RP; Physical & Thermodynamic Properties of Pure Chemicals: Data Compilation. NY: Hemisphere Pub Corp (1989)
Soil Adsorption
Koc values of 2042-3388 were reported for 1-dodecanol in humic acid(1). According to a classification scheme(2), this Koc range suggests that 1-dodecanol is expected to have slight mobility in soil. Koc values of 2570-6574, 2337-11,184, 7700 and 16,700-17,981 were reported for 1-dodecanol in activated sludge, sediment, suspended solids and suspended solids with activated sludge, respectively(1).
Literature:
(1) van Compernolle R et al; Ecotoxicol Environ Saf 64: 61-74 (2006) (2) Swann RL et al; Res Rev 85: 17-28 (1983)
Vapor Pressure
Pressure
Reference
8.48X10-4 mm Hg at 25 deg C
Daubert, T.E., R.P. Danner. Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, D.C.: Taylor and Francis, 1989.
MS-Links
MS-MS Spectrum 21952
MS-MS Spectrum 20401
MS-MS Spectrum 20400
MS-MS Spectrum 21950
MS-MS Spectrum 20399
MS-MS Spectrum 21951
Microorganisms emitting the compound
Kingdom
Species
Biological Function
Origin/Habitat
Reference
Bacteria
Carnobacterium Divergens 9P
n/a
Ercolini et al., 2009
Bacteria
Escherichia Coli
n/a
Tait et al., 2014
Bacteria
Escherichia Coli O157:H7
China Center of Industrial culture Collection, China General Microbiological Culture Collection Center
Chen et Al. 2016
Bacteria
Klebsiella Pneumoniae
n/a
Tait et al., 2014
Bacteria
Pseudomonas Fragi 25P
n/a
Ercolini et al., 2009
Bacteria
Shigella Flexneri CGCMCC 1.1868
China Center of Industrial culture Collection, China General Microbiological Culture Collection Center
Chen et Al. 2016
Bacteria
Staphylococcus Aureus
n/a
Tait et al., 2014
Bacteria
Nannocystis Exedens Na EB37
n/a
Dickschat et al., 2007
Bacteria
Nannocystis Exedens Subsp. Cinnabarina Na C29
n/a
Dickschat et al., 2007
Bacteria
Citrobacter Freundii ATCC 33128
American Type Culture Collection (ATCC), Rockville, MD or wild strains identified at the University of Kentucky Dept. of Animal Sciences Food Microbiology Laboratory
Elgaali et al. 2002
Bacteria
Enterobacter Aerogenes ATCC 13048
American Type Culture Collection (ATCC), Rockville, MD or wild strains identified at the University of Kentucky Dept. of Animal Sciences Food Microbiology Laboratory
Elgaali et al. 2002
Bacteria
Enterobacter Cloacae
n/a
Arnold and Senter, 1998
Bacteria
Enterobacter Cloacae ATCC 13047
American Type Culture Collection (ATCC), Rockville, MD or wild strains identified at the University of Kentucky Dept. of Animal Sciences Food Microbiology Laboratory
Elgaali et al. 2002
Bacteria
Escherichia Coli ATCC 25922
American Type Culture Collection (ATCC), Rockville, MD or wild strains identified at the University of Kentucky Dept. of Animal Sciences Food Microbiology Laboratory
Elgaali et al. 2002
Bacteria
L Isteria Monocytogenes
n/a
Arnold and Senter, 1998
Bacteria
Salmonella Enteritidis
n/a
Arnold and Senter, 1998
Bacteria
Salmonella Paratyphi KY
American Type Culture Collection (ATCC), Rockville, MD or wild strains identified at the University of Kentucky Dept. of Animal Sciences Food Microbiology Laboratory
Elgaali et al. 2002
Bacteria
Salmonella Typhimurium ATCC 14082
American Type Culture Collection (ATCC), Rockville, MD or wild strains identified at the University of Kentucky Dept. of Animal Sciences Food Microbiology Laboratory
Elgaali et al. 2002
Bacteria
Shigella Sonnei ATCCV 25931
American Type Culture Collection (ATCC), Rockville, MD or wild strains identified at the University of Kentucky Dept. of Animal Sciences Food Microbiology Laboratory
Elgaali et al. 2002
Method
Kingdom
Species
Growth Medium
Applied Method
Verification
Bacteria
Carnobacterium Divergens 9P
n/a
n/a
Bacteria
Escherichia Coli
BHI Broth/ TS Broth/Glucose EF base broth
GC-MS /Polar and non-polar GC Column
Bacteria
Escherichia Coli O157:H7
Trypticase Soy Broth (TSB)
HS-SPME/'GC-MS
no
Bacteria
Klebsiella Pneumoniae
BHI Broth/ TS Broth/Glucose EF base broth
GC-MS /Polar and non-polar GC Column
Bacteria
Pseudomonas Fragi 25P
n/a
n/a
Bacteria
Shigella Flexneri CGCMCC 1.1868
Trypticase Soy Broth (TSB)
HS-SPME/'GC-MS
no
Bacteria
Staphylococcus Aureus
BHI Broth/ TS Broth/Glucose EF base broth
GC-MS /Polar and non-polar GC Column
Bacteria
Nannocystis Exedens Na EB37
n/a
n/a
Bacteria
Nannocystis Exedens Subsp. Cinnabarina Na C29
n/a
n/a
Bacteria
Citrobacter Freundii ATCC 33128
TS broth
GC-MS SPME
yes
Bacteria
Enterobacter Aerogenes ATCC 13048
TS broth
GC-MS SPME
yes
Bacteria
Enterobacter Cloacae
HS-SPME/GC-MS
Bacteria
Enterobacter Cloacae ATCC 13047
TS broth
GC-MS SPME
yes
Bacteria
Escherichia Coli ATCC 25922
TS broth
GC-MS SPME
yes
Bacteria
L Isteria Monocytogenes
HS-SPME/GC-MS
Bacteria
Salmonella Enteritidis
HS-SPME/GC-MS
Bacteria
Salmonella Paratyphi KY
TS broth
GC-MS SPME
yes
Bacteria
Salmonella Typhimurium ATCC 14082
TS broth
GC-MS SPME
yes
Bacteria
Shigella Sonnei ATCCV 25931
TS broth
GC-MS SPME
yes
Tetradecan-1-ol
Mass-Spectra
Compound Details
Synonymous names
tetradecylalcohol
Tetradecanol
HLZKNKRTKFSKGZ-UHFFFAOYSA-N
Tetradecyl alcohol
1-Hydroxytetradecane
Myristic alcohol
Myristyl alcohol
Myristyl cetyl alcohol
n-Tetradecanol
n-Tetradecyl alcohol
1-TETRADECANOL
Lanette K
Loxanol V
tetradecan1-ol
Tetradecanol-1
AC1L1QIG
1-Tetradecyl alcohol
Lanette Wax KS
AC1Q2W5U
AC1Q2W5V
AC1Q7CQ3
C14 alcohol
n-Tetradecanol-1
Tetradecan-1-ol
ACMC-1BY8P
kalcohl 40
Lanette 14
Lorol C14
Adol 18
Alfol 14
Epal 14
KSC177C3R
Myristyl Alcohol, pharmaceutical secondary standard; traceable to USP
UNII-2C8M6XLB5C component HLZKNKRTKFSKGZ-UHFFFAOYSA-N
CHEMBL24022
Dehydag wax 14
NSC8549
SCHEMBL20286
Tetradecanol (7CI)
Alcohol(C14)
Alcohols, C14
B0251
CTK0H7138
HMDB11638
Myristyl alcohol (NF)
Myristyl alcohol [NF]
n-Tetradecan-1-ol
Philcohol 1400
Dytol R-52
Kalcohl 4098
Kalcol 4098
Lorol C 14
UNII-135SF8G7FQ component HLZKNKRTKFSKGZ-UHFFFAOYSA-N
UNII-S4827SZE3L component HLZKNKRTKFSKGZ-UHFFFAOYSA-N
Conol 1495
D05097
Fatty alcohol(C14)
HSDB 5168
V42034O9PU
WLN: Q14
AK114207
BC677883
DTXSID9026926
LP002953
LS-2972
Myristyl alcohol, United States Pharmacopeia (USP) Reference Standard
NSC 8549
NSC-8549
SBB060166
STL453593
UNII-B1K89384RJ component HLZKNKRTKFSKGZ-UHFFFAOYSA-N
1-Tetradecanol, 97%
C10-16 Alcohols
C12-16 Alcohols
C14-15 alcohol
CHEBI:77417
DSSTox_CID_6926
UNII-V42034O9PU
ZINC1644076
AN-43149
ANW-16516
BP-30124
DSSTox_GSID_26926
ST2419991
TRA0009129
DSSTox_RID_78257
Fatty alcohol (C14)
LMFA05000041
MFCD00004757
Nacol 14-95
ACM27196005
AI3-00943
CS-W004294
KB-161504
RTR-002470
ST51046400
TR-002470
AKOS009031495
Alcohols, C10-16
Alcohols, C12-15
Alcohols, C12-16
Alcohols, C14-15
EPA Pesticide Chemical Code 001510
J-002824
(C14-C18)Alkyl alcohol
BRN 1742652
FT-0608311
I14-17890
Tox21_201842
Tox21_300538
112-72-1
(C10-C16) Alkyl alcohol
(C12-C16) Alkyl alcohol
(C14-C18) Alkyl alcohol
(C14-C18)-Alkyl alcohol
8032-14-2
MCULE-8719320111
Mixed fatty alcohols (C10-C16)
NCGC00164345-01
NCGC00164345-02
NCGC00164345-03
NCGC00254322-01
NCGC00259391-01
CAS-112-72-1
EINECS 204-000-3
EINECS 267-009-1
EINECS 267-019-6
EINECS 268-107-7
EINECS 269-790-4
EINECS 272-490-6
EINECS 275-983-4
52439-75-5
60650-34-2
62683-39-0
63393-82-8
67762-41-8
67762-42-9
68002-95-9
68855-56-1
71750-71-5
75782-87-5
1-Tetradecanol, 97% 100g
EC 616-261-4
SDA 15-060-00
1-Tetradecanol, Selectophore(TM), >=99.0%
1-Tetradecanol, Vetec(TM) reagent grade, 97%
126339-59-1
126339-60-4
150138-88-8
179607-28-4
189021-36-1
209343-53-3
MolPort-001-792-071
Ea paragraph sign(1)Thorn cent (1/4)
1-Tetradecanol, purum, >=95.0% (GC)
67905-32-2 (aluminum salt)
(C14-C22) and (C16-C22)Unsaturated alkylalcohol
F7FCB87C-0FA4-412A-BC8C-BE5C952BC1E0
4-01-00-01864 (Beilstein Handbook Reference)
Alcohols, C14-22 and C16-22-unsatd.
IUPAC name
tetradecan-1-ol
SMILES
CCCCCCCCCCCCCCO
Inchi
InChI=1S/C14H30O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15/h15H,2-14H2,1H3
Formula
C
1
4
H
3
0
O
PubChem ID
8209
Molweight
214.393
LogP
5.25
Atoms
45
Bonds
44
H-bond Acceptor
1
H-bond Donor
1
Chemical Classification
Alcohols
mVOC Specific Details
Volatilization
The Henry's Law constant for 1-tetradecanol is reported as 1.04X10-4 atm-cu m/mole(1). This Henry's Law constant indicates that 1-tetradecanol 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)(2) is estimated as 17 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)(2) is estimated as 10 days(SRC). However, volatilization from water surfaces is expected to be attenuated by adsorption to suspended solids and sediment in the water column. The estimated volatilization half-life from a model pond is 20-55 months if adsorption is considered(3). 1-Tetradecanol's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). 1-Tetradecanol is not expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 1.1X10-4 mm Hg(4).
Literature:
(1) Yaws CL et al; Waste Manag 17: 541-7 (1997) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (3) US EPA; EXAMS II Computer Simulation (1987) (4) Daubert TE, Danner RP; Physical and Thermodynamic Properties of Pure Chemicals Data Compilation Washington, DC: Taylor and Francis (1989)
Solubility
In water, 1.91X10-1 mg/L at 25 deg C
Literature:
Yalkowsky, S.H., He, Yan, Jain, P. Handbook of Aqueous Solubility Data Second Edition. CRC Press, Boca Raton, FL 2010, p. 1037
Literature:
#In water, 0.30 mg/L at 25 deg C
Literature:
Yaws CL et al; Waste Manag 17: 541-7 (1997)
Literature:
#Very soluble in ethanol, ether, acetone, benzene, chloroform
Literature:
Haynes, W.M. (ed.). CRC Handbook of Chemistry and Physics. 95th Edition. CRC Press LLC, Boca Raton: FL 2014-2015, p. 3-498
Literature:
#Soluble in ether, slightly soluble in alcohol
Literature:
O'Neil, M.J. (ed.). The Merck Index - An Encyclopedia of Chemicals, Drugs, and Biologicals. Cambridge, UK: Royal Society of Chemistry, 2013., p. 1180
Soil Adsorption
Koc values of 18,197-26,303 were reported for 1-tetradecanol in humic acid(1). According to a classification scheme(2), this Koc range suggests that 1-dodecanol is expected to be immobile in soil. Koc values of 5248-12,882, 19,953-32,256, 23,320-64,060 and 44,136-70,202 were reported for 1-tetradecanol in activated sludge, sediment, suspended solids and suspended solids with activated sludge, respectively(1).
Literature:
(1) vanCompernolle R et al; Ecotox Environ Saf 64: 61-74 (2006) (2) Swann RL et al; Res Rev 85: 17-28 (1983)
Vapor Pressure
Pressure
Reference
1.1X10-4 mm Hg at 25 deg C
Daubert, T.E., R.P. Danner. Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, D.C.: Taylor and Francis, 1989.
MS-Links
MS-MS Spectrum 87342
MS-MS Spectrum 149827
MS-MS Spectrum 149826
MS-MS Spectrum 149828
MS-MS Spectrum 87343
MS-MS Spectrum 87344
Microorganisms emitting the compound
Kingdom
Species
Biological Function
Origin/Habitat
Reference
Bacteria
Bacillus Megaterium USB2103
na
rhizosphere of bean plants, southern Italy
Giorgio et al., 2015
Bacteria
Escherichia Coli
n/a
Tait et al., 2014
Bacteria
Klebsiella Pneumoniae
n/a
Tait et al., 2014
Bacteria
Loktanella Sp. Bio-204
n/a
Dickschat et al., 2005_4
Bacteria
Staphylococcus Aureus
n/a
Tait et al., 2014
Bacteria
Nannocystis Exedens Na EB37
n/a
Dickschat et al., 2007
Bacteria
Nannocystis Exedens Subsp. Cinnabarina Na C29
n/a
Dickschat et al., 2007
Bacteria
Stigmatella Aurantiaca Sg A15
n/a
Dickschat et al., 2005_5
Bacteria
Enterobacter Cloacae
n/a
Arnold and Senter, 1998
Bacteria
Salmonella Enteritidis
n/a
Arnold and Senter, 1998
Method
Kingdom
Species
Growth Medium
Applied Method
Verification
Bacteria
Bacillus Megaterium USB2103
King's B Agar
SPME-GC/MS
No
Bacteria
Escherichia Coli
BHI Broth/ TS Broth/Glucose EF base broth
GC-MS /Polar and non-polar GC Column
Bacteria
Klebsiella Pneumoniae
BHI Broth/ TS Broth/Glucose EF base broth
GC-MS /Polar and non-polar GC Column
Bacteria
Loktanella Sp. Bio-204
n/a
n/a
Bacteria
Staphylococcus Aureus
BHI Broth/ TS Broth/Glucose EF base broth
GC-MS /Polar and non-polar GC Column
Bacteria
Nannocystis Exedens Na EB37
n/a
n/a
Bacteria
Nannocystis Exedens Subsp. Cinnabarina Na C29
n/a
n/a
Bacteria
Stigmatella Aurantiaca Sg A15
n/a
n/a
Bacteria
Enterobacter Cloacae
HS-SPME/GC-MS
Bacteria
Salmonella Enteritidis
HS-SPME/GC-MS
2-phenylacetonitrile
Mass-Spectra
Compound Details
Synonymous names
Benzeneacetonitrile
Phenylacetonitrile
Phenacetonitrile
alpha-phenylacetonitrile
benzylcyanide
Benzylkyanid
Benzylnitrile
benzene acetonitrile
benzene-acetonitrile
Phenyl-acetonitrile
alpha-Cyanotoluene
alpha-Tolunitrile
omega-Cyanotoluene
Phenylacetonitrile, liquid
SUSQOBVLVYHIEX-UHFFFAOYSA-N
2-Phenylacetonitrile
2-phenylethanenitrile
aceticacid,phenyl-nitrile
A-TOLUNITRILE
BENZYL CYANIDE
Benzyl nitrile
benzyl-cyanide
(Cyanomethyl)benzene
acetonitrile,phenyl-
Phenyl acetyl nitrile
2-phenyl-acetonitrile
AC1L1RPP
Benzyl cyanide, analytical standard
Acetonitrile, phenyl-
C8H7N
.alpha.-Cyanotoluene
.alpha.-Tolunitrile
.omega.-Cyanotoluene
AC1Q4S1D
Benzylkyanid [Czech]
METHYL, CYANOPHENYL-
Acetic acid, phenyl-nitrile
ACMC-1C0PN
BENZYL CYANIDE-13C
KSC175C3P
NSC3407
PubChem20468
SCHEMBL37831
UN2470
WLN: NC1R
Benzyl cyanide, >=99%
CTK0H5137
P0128
Toluene, alpha-cyano-
AS01366
Benzyl cyanide, 98%
LS-817
RP19286
USAF KF-21
23G40PRP93
C16074
CCRIS 4698
HSDB 2103
CHEMBL3560735
DTXSID2021492
NSC-3407
NSC118418
OR034299
OR218332
OR218333
OR286093
OR377898
SBB058386
UN 2470
A807640
CHEBI:25979
DSSTox_CID_1492
UNII-23G40PRP93
ZINC1666748
AN-23174
ANW-20559
CJ-26987
DEA Code 8735
DSSTox_GSID_21492
KB-47802
SC-26879
TRA0004632
DSSTox_RID_76184
MFCD00001894
ZINC01666748
AI3-04975
DB-004016
NSC 118418
NSC-118418
RTC-061401
ST51017243
AKOS000118943
J-519675
S01-0547
Toluene, .alpha.-cyano-
Z57131036
FT-0636686
FT-0657342
LABOTEST-BB LT00891699
OTAVA-BB 1519434
Tox21_200217
140-29-4
F0001-0481
MCULE-3500109780
NCGC00090854-01
NCGC00090854-02
NCGC00257771-01
CAS-140-29-4
EINECS 205-410-5
Phenylacetonitrile, liquid [UN2470] [Poison]
MolPort-001-768-890
Phenylacetonitrile, liquid [UN2470] [Poison]
InChI=1/C8H7N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6H
IUPAC name
2-phenylacetonitrile
SMILES
C1=CC=C(C=C1)CC#N
Inchi
InChI=1S/C8H7N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6H2
Formula
C
8
H
7
N
PubChem ID
8794
Molweight
117.151
LogP
1.67
Atoms
16
Bonds
16
H-bond Acceptor
1
H-bond Donor
0
Chemical Classification
Benzenoids
N-Compounds
nitrogen compounds
nitriles
mVOC Specific Details
Volatilization
The Henry's Law constant for benzyl cyanide is estimated as 1.4X10-4 atm-cu m/mole(SRC) derived from its vapor pressure, 8.9X10-2 mm Hg(1), and water solubility, 100 mg/L(2). This Henry's Law constant indicates that benzyl cyanide 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 5.7 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 6.4 days(SRC). Benzyl cyanide's estimated Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). Benzyl cyanide is not expected to volatilize from dry soil surfaces(SRC) based upon its vapor pressure(1).
Literature:
(1) O'Neil MJ, ed; The Merck Index. 13th ed Whitehouse Station, NJ: Merck and Co., Inc., p.194 (2001) (2) Chemicals Inspection and Testing Institute; Biodegradation and bioaccumulation data of existing chemicals based on the CSCL Japan. Japan Chemical Industry Ecology - Toxicology and Information Center. ISBN 4-89074-101-1 (1992) (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 benzyl cyanide is estimated as 170(SRC), using a log Kow of 1.56(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that benzyl cyanide is expected to have moderate mobility in soil.
Literature:
(1) Hansch C et al; Exploring QSAR. Hydrophobic, Electronic, and Steric Constants. ACS Prof Ref Book. Heller SR, consult. ed., Washington, DC: Amer Chem Soc p. 39 (1995) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 4-9 (1990) (3) Swann RL et al; Res Rev 85: 17-28 (1983)
Vapor Pressure
Pressure
Reference
0.089 mm Hg at 25 deg C /Extrapolated/
O'Neil, M.J. (ed.). The Merck Index - An Encyclopedia of Chemicals, Drugs, and Biologicals. 13th Edition, Whitehouse Station, NJ: Merck and Co., Inc., 2001., p. 194
MS-Links
MS-MS Spectrum 152207
MS-MS Spectrum 47146
MS-MS Spectrum 47145
MS-MS Spectrum 152205
MS-MS Spectrum 47147
MS-MS Spectrum 152206
Microorganisms emitting the compound
Kingdom
Species
Biological Function
Origin/Habitat
Reference
Bacteria
Dinoroseobacter Shibae Strain DFL-27
n/a
Dickschat et al., 2005_4
Bacteria
Loktanella Sp. Bio-204
n/a
Dickschat et al., 2005_4
Bacteria
Myxobacterium Spp.
n/a
Dickschat et al., 2004
Bacteria
Streptomyces Sp. GWS-BW-H5.
n/a
Dickschat et al., 2005_2
Bacteria
Nannocystis Exedens Na EB37
n/a
Dickschat et al., 2007
Bacteria
Nannocystis Exedens Subsp. Cinnabarina Na C29
n/a
Dickschat et al., 2007
Fungi
Botrytis Cinerea
Kikuchi et al. 1983
Bacteria
Serratia Plymuthica 3Re4-18
n/a
Kai et al., 2007
Method
Kingdom
Species
Growth Medium
Applied Method
Verification
Bacteria
Dinoroseobacter Shibae Strain DFL-27
n/a
n/a
Bacteria
Loktanella Sp. Bio-204
n/a
n/a
Bacteria
Myxobacterium Spp.
n/a
n/a
Bacteria
Streptomyces Sp. GWS-BW-H5.
n/a
n/a
Bacteria
Nannocystis Exedens Na EB37
n/a
n/a
Bacteria
Nannocystis Exedens Subsp. Cinnabarina Na C29
n/a
n/a
Fungi
Botrytis Cinerea
no
Bacteria
Serratia Plymuthica 3Re4-18
n/a
n/a
4,6,6-trimethylbicyclo[3.1.1]heptan-4-ol
Mass-Spectra
Compound Details
Synonymous names
YYWZKGZIIKPPJZ-UHFFFAOYSA-N
Pinanol
Pinene hydrate
AC1Q7ASB
AC1L1UJT
2-PINANOL
trans-2-Pinanol
cis-2-Pinanol
PINANOL 85
Pinan-2beta-ol
.beta.-Pinene hydroxide
CTK8D5638
Pinan-2-alpha-ol
trans-Pinan-2-ol
(E)-Pinene hydrate
SCHEMBL221185
HSDB 5663
OR273523
DTXSID5029180
NSC 2326
STK055118
OR040923
OR272523
2-Pinanol, trans-
AN-23478
LS-43685
2-Pinanol, cis-
AN-19849
Caswell No. 663L
AKOS005385976
(E)-Pinan-2-ol
2,6,6-trimethylnorpinan-2-ol
473-54-1
4948-28-1
4948-29-2
MCULE-3492640045
EINECS 207-466-6
EINECS 225-591-4
112574-21-7
MolPort-003-855-454
2,6,6-Trimethylbicyclo[3.1.1]heptan-2-ol
2,6,6-Trimethylbicyclo(3.1.1)heptane-3-ol
4,6,6-trimethylbicyclo[3.1.1]heptan-4-ol
Bicyclo[3.1.1]heptan-2-ol, 2,6,6-trimethyl-
Bicyclo(3.1.1)heptan-2-ol, 2,6,6-trimethyl-
(1alpha,2alpha,5alpha)-2,2,6-Trimethylbicyclo(3.1.1)heptan-2-ol
2,6,6-Trimethylbicyclo(3.1.1)heptan-2-ol, (1alpha,2beta,5alpha)-
2,6,6-Trimethylbicyclo(3.1.1)heptan-2-ol, (1alpha,2alpha,5alpha)-
(1-alpha,2-alpha,5-alpha)-2,6,6-Trimethylbicyclo(3.1.1)heptan-2-ol
Bicyclo(3.1.1)heptan-2-ol, 2,6,6-trimethyl-, (1alpha,2alpha,5alpha)-
2,6,6-Trimethylbicyclo[3.1.1]heptan-2-ol-, (1R,2R,5S)-rel-
Bicyclo[3.1.1]heptan-2-ol, 2,6,6-trimethyl-, (1?,2?,5?)-
Bicyclo[3.1.1]heptan-2-ol, 2,6,6-trimethyl-, (1R,2S,5S)-rel-
Bicyclo[3.1.1]heptan-2-ol, 2,6,6-trimethyl-, (1R,2R,5S)-rel-
Bicyclo(3.1.1)heptan-2-ol, 2,6,6-trimethyl-, (1R,2S,5S)-rel-
Bicyclo(3.1.1)heptan-2-ol, 2,6,6-trimethyl-, (1R,2R,5S)-rel-
Bicyclo(3.1.1)heptan-2-ol, 2,6,6-trimethyl-, (1-alpha,2-alpha,5-alpha)-
2,6,6-Trimethylbicyclo(3.1.1)heptan-2-ol, (1.alpha.,2.beta.,5.alpha.)-
Bicyclo(3.1.1)heptan-2-ol, 2,6,6-trimethyl-, (1alpha,2beta,5alpha)- (9CI)
IUPAC name
4,6,6-trimethylbicyclo[3.1.1]heptan-4-ol
SMILES
CC1(C2CCC(C1C2)(C)O)C
Inchi
InChI=1S/C10H18O/c1-9(2)7-4-5-10(3,11)8(9)6-7/h7-8,11H,4-6H2,1-3H3
Formula
C
1
0
H
1
8
O
PubChem ID
10128
Molweight
154.253
LogP
1.89
Atoms
29
Bonds
30
H-bond Acceptor
1
H-bond Donor
1
Chemical Classification
Terpenes
Alcohols
mVOC Specific Details
Microorganisms emitting the compound
Kingdom
Species
Biological Function
Origin/Habitat
Reference
Bacteria
Nannocystis Exedens Subsp. Cinnabarina Na C29
n/a
Dickschat et al., 2007
Method
Kingdom
Species
Growth Medium
Applied Method
Verification
Bacteria
Nannocystis Exedens Subsp. Cinnabarina Na C29
n/a
n/a
1-(2-aminophenyl)ethanone
Mass-Spectra
Compound Details
Synonymous names
orthoaminoacetophenone
2'aminoacetophenone
ortho-aminoacetophenone
O-AMINOACETOPHENONE
o-Aminoacetylbenzene
GTDQGKWDWVUKTI-UHFFFAOYSA-
GTDQGKWDWVUKTI-UHFFFAOYSA-N
2'-Aminoacetophenone
2'-Amonioacetophenone
o-Acetylaniline
2-acetylphenylamine
o-Amino acetophenone
VNJ
2-Acetylaniline
2'-Aminoacetophenone, analytical standard
o-Aminophenyl methyl ketone
1-acetyl-aminobenzene
2-(methylcarbonyl)benzeneamine
2'-Amino acetophenone
AC1Q1JXJ
5 kaal
6-acetyl-aniline
AC1L1WL5
AC1Q1JG5
KSC270G2N
1-Acetyl-2-aminobenzene
ACMC-209zid
NSC8820
PubChem21792
2'-Aminoacetophenone, >=98%
A0250
CTK1H0326
2'-Aminoacetophenone, 98%
Acetophenone, 2'-amino-
LS10731
RP20208
SCHEMBL309044
STR00923
1-(2'-aminophenyl)ethanone
HSDB 5494
ZINC164490
1-(2-Aminophenyl)ethanone
BBL011560
CHEMBL2251601
CS-D1191
DTXSID4052213
NSC 8820
NSC-8820
OR000728
OR113119
OR113120
OR252193
PS-4579
SBB058825
STL146696
SY001368
ZB008164
CHEBI:91110
M-5202
69Y77091BC
AC-25881
AJ-16178
AK-27106
AN-23660
ANW-50291
BP-21338
BR-27106
DSSTox_GSID_52213
ETHANONE,1-(AMINOPHENYL)-
SC-25871
TRA0069241
1-(2-Aminophenyl)ethanone #
BB_SC-9205
DSSTox_CID_30784
MFCD00007717
ZINC00164490
1-(2-aminophenyl)-ethanone
AI3-04095
AM20060473
DB-014028
ST24032157
ST51038535
TC-139036
UNII-69Y77091BC
AKOS000120944
J-507741
W-105581
Ethanone, 1-(aminophenyl)-
1-(2-amino-phenyl)-ethanone
Tox21_304027
1-(2-aminophenyl)ethane-1-one
551-93-9
1-(2-aminophenyl)-1-ethanone
1-(2-Aminophenyl)Ethan-1-One
Acetophenone, 2'-amino- (8CI)
MCULE-8977994715
NCGC00357236-01
CAS-551-93-9
EINECS 209-002-8
Ethanone, 1-(2-aminophenyl)-
27941-88-4
MolPort-000-145-929
25384-14-9 (hydrochloride)
InChI=1/C8H9NO/c1-6(10)7-4-2-3-5-8(7)9/h2-5H,9H2,1H3
IUPAC name
1-(2-aminophenyl)ethanone
SMILES
CC(=O)C1=CC=CC=C1N
Inchi
InChI=1S/C8H9NO/c1-6(10)7-4-2-3-5-8(7)9/h2-5H,9H2,1H3
Formula
C
8
H
9
NO
PubChem ID
11086
Molweight
135.166
LogP
1.35
Atoms
19
Bonds
19
H-bond Acceptor
2
H-bond Donor
1
Chemical Classification
Benzenoids
Ketones
Amines
nitrogen compounds
mVOC Specific Details
Boiling Point
Degree
Reference
BP 250-252 DEG C @ 760 MM HG (SOME DECOMP)
Budavari, S. (ed.). The Merck Index - Encyclopedia of Chemicals, Drugs and Biologicals. Rahway, NJ: Merck and Co., Inc., 1989., p. 68
Solubility
PRACTICALLY INSOL IN WATER; SOL IN ALC
Literature:
Budavari, S. (ed.). The Merck Index - Encyclopedia of Chemicals, Drugs and Biologicals. Rahway, NJ: Merck and Co., Inc., 1989., p. 68
Literature:
#SOL IN ETHER
Literature:
Lide, D.R. (ed). CRC Handbook of Chemistry and Physics. 72nd ed. Boca Raton, FL: CRC Press, 1991-1992., p. 3-22
MS-Links
MS-MS Spectrum 127415
MS-MS Spectrum 69192
MS-MS Spectrum 127414
MS-MS Spectrum 127413
MS-MS Spectrum 69194
MS-MS Spectrum 69193
Microorganisms emitting the compound
Kingdom
Species
Biological Function
Origin/Habitat
Reference
Bacteria
Chondromyces Crocatus
n/a
Schulz and Dickschat, 2007
Bacteria
Chondromyces Crocatus Cm C2
n/a
Schulz et al., 2004
Bacteria
Chondromyces Crocatus Cm C5
n/a
Schulz et al., 2004
Bacteria
Myxobacterium Spp.
n/a
Dickschat et al., 2004
Bacteria
Myxococcus Xanthus
n/a
Schulz and Dickschat, 2007
Bacteria
Nannocystis Exedens Na EB37
n/a
Dickschat et al., 2007
Bacteria
Pseudomonas Aeruginosa
breath biomarker for the detection of Ps.aeruginosa infections in the cystic fibrosis lung
Scott-Thomas et al., 2010
Bacteria
Pseudomonas Aeruginosa Spp.
intermediate product in the biosynthesis of quinalozines
from respiratory specimens
Scott-Thomas et al., 2010
Bacteria
Streptomyces Caviscabies
n/a
Schulz and Dickschat, 2007
Bacteria
Streptomyces Sp. GWS-BW-H5.
n/a
Dickschat et al., 2005_2
Bacteria
Pseudomonas Aeruginosa PA01
na
na
Briard et al., 2016
Bacteria
Burkholderia Ambifaria LMG 19467
Groenhagen et al., 2013
Method
Kingdom
Species
Growth Medium
Applied Method
Verification
Bacteria
Chondromyces Crocatus
n/a
n/a
Bacteria
Chondromyces Crocatus Cm C2
n/a
n/a
Bacteria
Chondromyces Crocatus Cm C5
n/a
n/a
Bacteria
Myxobacterium Spp.
n/a
n/a
Bacteria
Myxococcus Xanthus
n/a
n/a
Bacteria
Nannocystis Exedens Na EB37
n/a
n/a
Bacteria
Pseudomonas Aeruginosa
Columbia sheep blood agar
SPME/GC-MS
Bacteria
Pseudomonas Aeruginosa Spp.
Sheep Blood agar; Columbia Sheep Blood agar; Mueller-Hinton agar; Luria Bertani agar; M9 Minimal Media broth; laboratory tap water
SPME-GC/MS
Yes
Bacteria
Streptomyces Caviscabies
n/a
n/a
Bacteria
Streptomyces Sp. GWS-BW-H5.
n/a
n/a
Bacteria
Pseudomonas Aeruginosa PA01
minimal medium/ Brian medium
SPME-GC/MS
No
Bacteria
Burkholderia Ambifaria LMG 19467
Luria-Bertani medium, Malt Extract
Yes
Methyl Furan-2-carboxylate
Mass-Spectra
Compound Details
Synonymous names
HDJLSECJEQSPKW-UHFFFAOYSA-N
Methyl pyromucate
METHYL FUROATE
Methyl 2-furancarboxylate
Methyl 2-furylcarboxylate
Pyromucic acid methyl ester
Furancarboxylic acid, methyl ester
Furoic acid methyl ester
2-Furancarboxylic Acid Methyl Ester
Methyl furan-2-carboxylate
2-(Methoxycarbonyl)furan
Methyl 2-furoate
METHYL-2-FUROATE
AC1L1YE9
2-methyl furate
ACMC-1BVH2
O9A8D29YDE
PubChem7090
M650
KSC493E6P
Furoic acid, methyl ester
UNII-WS10TS94NA component HDJLSECJEQSPKW-UHFFFAOYSA-N
furan-2-carboxylic acid methyl
Methyl .alpha.-furoate
UNII-O9A8D29YDE
2-furan carboxylic acid methyl ester
furan-2-carboxylic acid methyl ester
2-Furancarboxylic acid, methyl ester
F0075
2-Furoic acid methyl ester
CTK3J3267
RL04304
RP19666
SCHEMBL363937
NSC35551
VZ32543
CCRIS 2158
ZINC388192
HE000442
DTXSID7060598
STK397389
ZB011347
LS-2926
Furan-.alpha.-carboxylic acid methyl ester
BC218745
SBB059585
WLN: T5OJ BVO1
M-6041
2-FUROIC ACID, METHYL ESTER
AJ-20482
NSC-35551
NSC 35551
SC-50813
ST2413494
TRA0032626
TRA0065124
AK-73007
BR-73007
KB-86363
ANW-75614
AN-21620
MFCD00003236
ZINC00388192
ST50715784
RTR-021059
TR-021059
Methyl 2-furoate, 98%
KB-114546
DB-003714
AM20100488
AI3-23585
Q-100703
I14-1083
AKOS000120062
FT-0612467
BRN 0111110
FEMA No. 2703
I14-23319
I14-21911
I14-13671
611-13-2
Methyl 2-furoate, >=98%, FG
MCULE-5445948487
EINECS 210-254-6
Methyl 2-furoate, natural, 99%, FG
MolPort-001-769-056
5-18-06-00103 (Beilstein Handbook Reference)
IUPAC name
methyl furan-2-carboxylate
SMILES
COC(=O)C1=CC=CO1
Inchi
InChI=1S/C6H6O3/c1-8-6(7)5-3-2-4-9-5/h2-4H,1H3
Formula
C
6
H
6
O
3
PubChem ID
11902
Molweight
126.111
LogP
1.04
Atoms
15
Bonds
15
H-bond Acceptor
1
H-bond Donor
0
Chemical Classification
Furan
Esters
furans
ethers
heterocyclic compounds
mVOC Specific Details
MS-Links
MS-MS Spectrum 9533
MS-MS Spectrum 16206
MS-MS Spectrum 9535
MS-MS Spectrum 16205
MS-MS Spectrum 16207
MS-MS Spectrum 9534
1D-NMR-Links
1D NMR Spectrum 3927
1D NMR Spectrum 4206
Microorganisms emitting the compound
Kingdom
Species
Biological Function
Origin/Habitat
Reference
Bacteria
Loktanella Sp.
n/a
Schulz and Dickschat, 2007
Bacteria
Nannocystis Exedens Na EB37
n/a
Dickschat et al., 2007
Bacteria
Nannocystis Exedens Subsp. Cinnabarina Na C29
n/a
Dickschat et al., 2007
Fungi
Armillaria Mellea
n/a
Mueller et al., 2013
Fungi
Pholiota Squarrosa
n/a
Mueller et al., 2013
Fungi
Stropharia Rugosoannulata
n/a
Mueller et al., 2013
Fungi
Trichoderma Viride
n/a
Mueller et al., 2013
Fungi
Verticillium Longisporum
n/a
Mueller et al., 2013
Bacteria
Salinispora Tropica CNB-440
na
marine sediment
Groenhagen et al., 2016
Bacteria
Loktanella Sp. Bio-204
n/a
Dickschat et al., 2005_4
Method
Kingdom
Species
Growth Medium
Applied Method
Verification
Bacteria
Loktanella Sp.
n/a
n/a
Bacteria
Nannocystis Exedens Na EB37
n/a
n/a
Bacteria
Nannocystis Exedens Subsp. Cinnabarina Na C29
n/a
n/a
Fungi
Armillaria Mellea
Melin-Nor krans synthetic medium (modified)
Headspace trapping ( using stir bar sorptive extraction )/ GC-MS
Fungi
Pholiota Squarrosa
Melin-Nor krans synthetic medium (modified)
Headspace trapping ( using stir bar sorptive extraction )/ GC-MS
Fungi
Stropharia Rugosoannulata
Melin-Nor krans synthetic medium (modified)
Headspace trapping ( using stir bar sorptive extraction )/ GC-MS
Fungi
Trichoderma Viride
Melin-Nor krans synthetic medium (modified)
Headspace trapping ( using stir bar sorptive extraction )/ GC-MS
Fungi
Verticillium Longisporum
Melin-Nor krans synthetic medium (modified)
Headspace trapping ( using stir bar sorptive extraction )/ GC-MS
Bacteria
Salinispora Tropica CNB-440
seawater-based A1
GC/MS
Bacteria
Loktanella Sp. Bio-204
n/a
n/a
5-ethyloxolan-2-one
Mass-Spectra
Compound Details
Synonymous names
gamma-Ethylbutyrolactone
gamma-Hexanolactone
gamma-Hexalactone
Tonkalide
Toukalide
JBFHTYHTHYHCDJ-UHFFFAOYSA-N
gamma-Caprolactone
Gamma Hexalactone
gamma-Ethyl-gamma-butyrolactone
4-Hydroxyhexanoate
4-Ethylbutanolide
gamma-Hexalactone, analytical standard
6-Caprolactone
gamma-Ethyl-n-butyrolactone
AC1Q2UAO
4-Hexanolide
.gamma.-Ethylbutyrolactone
4-Hydroxyhexanoic acid lactone
4-hydroxy-Hexanoate
.gamma.-Hexanolactone
AC1L20AJ
.gamma.-Caprolactone
.gamma.-Hexalactone
Hexan-4-olide
4-hydroxy-Hexanoic acid lactone
5-Ethyltetrahydro-2-furanone
5-ethyltetrahydrofuran-2-one
hexa-4-olide
R375
Hexanolide-1,4
OR6050
SCHEMBL36360
4-hydroxy-Hexanoic acid gamma-lactone
4-ethylbutanolide (gamma-hexalactone)
gamma-Caprolactone, 98%
HMDB03843
.gamma.-Ethyl-n-butyrolactone
CHEMBL192458
5-ethyloxolan-2-one
NSC24255
4-Ethyl-4-hydroxybutanoic acid lactone
4-Ethyl-4-butanolide
2 -FURANONE,5-ETHYLDIHYDRO
HE009156
HE380588
NSC134769
LS-2794
DTXSID8041298
AK129859
Hexanoic acid, .gamma.-lactone
CHEBI:85235
DSSTox_GSID_41298
TL8004876
NSC 24255
KB-52227
NSC-24255
AN-22087
.gamma.-Ethyl-.gamma.-butyrolactone
MFCD00005401
5-Ethyl-dihydro-furan-2-one
BDBM50167994
DSSTox_CID_21298
LMFA07040010
DSSTox_RID_79681
TR-014527
NSC-134769
NSC 134769
AI3-36655
DB-055288
5-ETHYLDIHYDRO-2(3H)-FURANONE
5-Ethyldihydrofuran-2(3H)-one
AKOS015908187
Hexanoic acid, 4-hydroxy-, lactone
FEMA No. 2556
BRN 0107260
I14-24444
Hexanoic acid, 4-hydroxy-, gamma-lactone
Tox21_300875
5-Ethyldihydro-2(3H)-furanone #
gamma-Hexalactone, natural, 97%, FG
Dihydro-5-ethyl-2(3H)-furanone
695-06-7
gamma-Hexalactone, >=98%, FCC, FG
NCGC00254779-01
NCGC00248198-01
gamma-Caprolactone, Vetec(TM) reagent grade, 98%
CAS-695-06-7
EINECS 211-778-8
57129-70-1
2(3H)-Furanone, 5-ethyldihydro-
MolPort-001-769-670
Hexanoic acid, 4-hydroxy-, .gamma.-lactone
5-17-09-00040 (Beilstein Handbook Reference)
IUPAC name
5-ethyloxolan-2-one
SMILES
CCC1CCC(=O)O1
Inchi
InChI=1S/C6H10O2/c1-2-5-3-4-6(7)8-5/h5H,2-4H2,1H3
Formula
C
6
H
1
0
O
2
PubChem ID
12756
Molweight
114.144
LogP
1.09
Atoms
18
Bonds
18
H-bond Acceptor
1
H-bond Donor
0
Chemical Classification
Lactone
lactones
esters
heterocyclic compounds
mVOC Specific Details
MS-Links
MS-MS Spectrum 5994 - EI-B (HITACHI M-60) Positive
MS-MS Spectrum 180294
MS-MS Spectrum 2348 - Quattro_QQQ 40V Positive delivery=Flow_Injection analyzer=Triple_Quad
MS-MS Spectrum 5993 - EI-B (Unknown) Positive
MS-MS Spectrum 5995 - EI-B (HITACHI M-80B) Positive
MS-MS Spectrum 177983
MS-MS Spectrum 2347 - Quattro_QQQ 25V Positive delivery=Flow_Injection analyzer=Triple_Quad
MS-MS Spectrum 2346 - Quattro_QQQ 10V Positive delivery=Flow_Injection analyzer=Triple_Quad
MS-MS Spectrum 177982
MS-MS Spectrum 180295
MS-MS Spectrum 180296
MS-MS Spectrum 177981
1D-NMR-Links
1D NMR Spectrum 4649
1D NMR Spectrum 4522
1D NMR Spectrum 1984 - Bruker 600 MHz 1H NMR
Microorganisms emitting the compound
Kingdom
Species
Biological Function
Origin/Habitat
Reference
Fungi
Penicillium Crustosum
n/a
Fischer et al., 1999
Bacteria
Dinoroseobacter Shibae Strain DFL-27
n/a
Dickschat et al., 2005_4
Bacteria
Loktanella Sp. Bio-204
n/a
Dickschat et al., 2005_4
Fungi
Aspergillus Flavus NRRL 18543
n/a
Beck et al., 2012
Fungi
Aspergillus Flavus NRRL 25347
n/a
Beck et al., 2012
Fungi
Aspergillus Niger NRRL 326
n/a
Beck et al., 2012
Fungi
Aspergillus Parasiticus NRRL 5862
n/a
Beck et al., 2012
Fungi
Penicillium Glabrum NRRL 766
n/a
Beck et al., 2012
Fungi
Rhizopus Stolonifer NRRL 54667
n/a
Beck et al., 2012
Fungi
Trichoderman Sp.
Wickel et al. 2013
Bacteria
Dinoroseobacter Sp.
n/a
Schulz and Dickschat, 2007
Bacteria
Loktanella Sp.
n/a
Schulz and Dickschat, 2007
Bacteria
Nannocystis Exedens Na EB37
n/a
Dickschat et al., 2007
Bacteria
Nannocystis Exedens Subsp. Cinnabarina Na C29
n/a
Dickschat et al., 2007
Bacteria
Stigmatella Sp.
n/a
Schulz and Dickschat, 2007
Method
Kingdom
Species
Growth Medium
Applied Method
Verification
Fungi
Penicillium Crustosum
yeast extract sucrose agar
n/a
Bacteria
Dinoroseobacter Shibae Strain DFL-27
n/a
n/a
Bacteria
Loktanella Sp. Bio-204
n/a
n/a
Fungi
Aspergillus Flavus NRRL 18543
potato dextrose agar and Polyunsaturated Fatty Acids
SPME/ GC-MS
Fungi
Aspergillus Flavus NRRL 25347
potato dextrose agar and Polyunsaturated Fatty Acids
SPME/ GC-MS
Fungi
Aspergillus Niger NRRL 326
potato dextrose agar and Polyunsaturated Fatty Acids
SPME/ GC-MS
Fungi
Aspergillus Parasiticus NRRL 5862
potato dextrose agar and Polyunsaturated Fatty Acids
SPME/ GC-MS
Fungi
Penicillium Glabrum NRRL 766
potato dextrose agar and Polyunsaturated Fatty Acids
SPME/ GC-MS
Fungi
Rhizopus Stolonifer NRRL 54667
potato dextrose agar and Polyunsaturated Fatty Acids
SPME/ GC-MS
Fungi
Trichoderman Sp.
no
Bacteria
Dinoroseobacter Sp.
n/a
n/a
Bacteria
Loktanella Sp.
n/a
n/a
Bacteria
Nannocystis Exedens Na EB37
n/a
n/a
Bacteria
Nannocystis Exedens Subsp. Cinnabarina Na C29
n/a
n/a
Bacteria
Stigmatella Sp.
n/a
n/a
3,4,7,7-tetramethylbicyclo[2.2.1]heptan-3-ol
Mass-Spectra
Compound Details
Synonymous names
LFYXNXGVLGKVCJ-UHFFFAOYSA-N
2-METHYLISOBORNEOL
2-methyl-isoborneol
AC1L28XX
SCHEMBL50282
ACMC-20n4fu
2-Methyl-2-bornanol
CCRIS 6593
OR116942
OR221823
PL000982
2-exo-Hydroxy-2-methyl-bornan
LS-188264
FT-0613061
2-Bornanol, 2-methyl-
2371-42-8
91278-70-5
95097-54-4
27695-81-4
18680-50-7
145164-18-7
1071630-41-5
2-Norbornanol, 1,2,7,7-tetramethyl-
3,4,7,7-tetramethylbicyclo[2.2.1]heptan-3-ol
1,2,7,7-Tetramethylbicyclo[2.2.1]heptan-2-ol
1,2,7,7-Tetramethylbicyclo[2.2.1]heptan-2-ol #
(1R,2R)-1,2,7,7-Tetramethylbicyclo[2.2.1]heptan-2-ol
Bicyclo(2.2.1)heptan-2-ol, 1,2,7,7-tetramethyl-, exo-
Bicyclo[2.2.1]heptan-2-ol, 1,2,7,7-tetramethyl-, (1S,2R,4S)-
IUPAC name
3,4,7,7-tetramethylbicyclo[2.2.1]heptan-3-ol
SMILES
CC1(C2CCC1(C(C2)(C)O)C)C
Inchi
InChI=1S/C11H20O/c1-9(2)8-5-6-10(9,3)11(4,12)7-8/h8,12H,5-7H2,1-4H3
Formula
C
1
1
H
2
0
O
PubChem ID
16913
Molweight
168.28
LogP
2.27
Atoms
32
Bonds
33
H-bond Acceptor
1
H-bond Donor
1
Chemical Classification
Terpenes
Bicyclo
Alcohols
Terpene
mVOC Specific Details
MS-Links
MS-MS Spectrum 112693
MS-MS Spectrum 50140
MS-MS Spectrum 50141
MS-MS Spectrum 50139
MS-MS Spectrum 112692
MS-MS Spectrum 112694
Microorganisms emitting the compound
Kingdom
Species
Biological Function
Origin/Habitat
Reference
Bacteria
Actinomycetes Spp.
n/a
Dickschat et al., 2007
Bacteria
Cyanobacteria
n/a
Dickschat et al., 2007
Bacteria
Nannocystis Exedens Na E485
n/a
Dickschat et al., 2007
Bacteria
Nannocystis Exedens Na EB37
n/a
Dickschat et al., 2007
Bacteria
Nannocystis Exedens Subsp. Cinnabarina Na C29
n/a
Dickschat et al., 2007
Bacteria
Streptomyces Lavendulae
n/a
Dickschat et al., 2007
Fungi
Aspergillus Niger
Schnürer et al. 1999
Fungi
Penicillium Solitum
Schnürer et al. 1999
Bacteria
Actinobacteria Sp.
n/a
Stahl and Parkin, 1976
Bacteria
Actinomycetes Spp.
n/a
Schulz and Dickschat, 2007
Bacteria
Biofilms A (Rivularia Sp./Calothrix Parietina Community)
n/a
Hoeckelmann et al., 2004
Bacteria
Cyanobacteria
n/a
Schulz and Dickschat, 2007
Bacteria
Oscillatoria Chalybea
n/a
Schulz and Dickschat, 2007
Bacteria
Oscillatoria Sp.
n/a
Schulz and Dickschat, 2007
Bacteria
Stigmatella Aurantiaca
n/a
Schulz and Dickschat, 2007
Bacteria
Streptomyces
Jones et al. eLife 2017;6:e21738.
Bacteria
Streptomyces Alboflavus TD-1
n/a
Wang et al., 2013
Bacteria
Streptomyces Aureofaciens ETH 13387
n/a
Schoeller et al., 2002
Bacteria
Streptomyces Aureofaciens ETH 28832
n/a
Schoeller et al., 2002
Bacteria
Streptomyces Diastatochromogenes IFO 13814
n/a
Schoeller et al., 2002
Bacteria
Streptomyces Griseus ATCC 23345
n/a
Schoeller et al., 2002
Bacteria
Streptomyces Griseus Subsp. Griseus DSM 40236
na
soil
Wilkins, 1996
Bacteria
Streptomyces Hygroscopicus ATCC 27438
n/a
Schoeller et al., 2002
Bacteria
Streptomyces Murinus DSM 40091
n/a
Schoeller et al., 2002
Bacteria
Streptomyces Murinus NRRL 8171
n/a
Schoeller et al., 2002
Bacteria
Streptomyces Olivaceus ETH 7437
n/a
Schoeller et al., 2002
Bacteria
Streptomyces Sp. GWS-BW-H5.
n/a
Dickschat et al., 2005_2
Bacteria
Streptomyces Spp.
n/a
Schulz and Dickschat, 2007
Bacteria
Streptomyces Spp. AMI 240
n/a
Schoeller et al., 2002
Fungi
Aspergillus Niger
Priegnitz et al. 2015
Fungi
Penicillium Polonicum
na
water damaged buildings, Belgium
Polizzi et al., 2012
Fungi
Penicillium Sp.
Larsen and Frisvad 1995
Fungi
Streptomyces Sp.
Medsker et al. 1969
Method
Kingdom
Species
Growth Medium
Applied Method
Verification
Bacteria
Actinomycetes Spp.
n/a
n/a
Bacteria
Cyanobacteria
n/a
n/a
Bacteria
Nannocystis Exedens Na E485
n/a
n/a
Bacteria
Nannocystis Exedens Na EB37
n/a
n/a
Bacteria
Nannocystis Exedens Subsp. Cinnabarina Na C29
n/a
n/a
Bacteria
Streptomyces Lavendulae
n/a
n/a
Fungi
Aspergillus Niger
malt extract agar with 0.5-1.0% acetic acid
TenaxGC,Chromosorb,HS-SPME, GC-MS
no
Fungi
Penicillium Solitum
malt extract agar with 0.5-1.0% acetic acid
TenaxGC,Chromosorb,HS-SPME, GC-MS
no
Bacteria
Actinobacteria Sp.
n/a
n/a
Bacteria
Biofilms A (Rivularia Sp./Calothrix Parietina Community)
n/a
n/a
Bacteria
Oscillatoria Chalybea
n/a
n/a
Bacteria
Oscillatoria Sp.
n/a
n/a
Bacteria
Stigmatella Aurantiaca
n/a
n/a
Bacteria
Streptomyces
YPD agar
GCxGC-TOFMS
no
Bacteria
Streptomyces Alboflavus TD-1
Gause's synthetic medium
Headspace, solid-phase microextraction
Bacteria
Streptomyces Aureofaciens ETH 13387
Emmerson's yeast starch agar
Headspace trapping, GC-FID/GC-MS
Bacteria
Streptomyces Aureofaciens ETH 28832
Emmerson's yeast starch agar
Headspace trapping, GC-FID/GC-MS
Bacteria
Streptomyces Diastatochromogenes IFO 13814
Emmerson's yeast starch agar
Headspace trapping, GC-FID/GC-MS
Bacteria
Streptomyces Griseus ATCC 23345
Emmerson's yeast starch agar
Headspace trapping, GC-FID/GC-MS
Bacteria
Streptomyces Griseus Subsp. Griseus DSM 40236
Nutrient agar CM3
GC/MS
Bacteria
Streptomyces Hygroscopicus ATCC 27438
Emmerson's yeast starch agar
Headspace trapping, GC-FID/GC-MS
Bacteria
Streptomyces Murinus DSM 40091
Emmerson's yeast starch agar
Headspace trapping, GC-FID/GC-MS
Bacteria
Streptomyces Murinus NRRL 8171
Emmerson's yeast starch agar
Headspace trapping, GC-FID/GC-MS
Bacteria
Streptomyces Olivaceus ETH 7437
Emmerson's yeast starch agar
Headspace trapping, GC-FID/GC-MS
Bacteria
Streptomyces Sp. GWS-BW-H5.
n/a
n/a
Bacteria
Streptomyces Spp.
n/a
n/a
Bacteria
Streptomyces Spp. AMI 240
Emmerson's yeast starch agar
Headspace trapping, GC-FID/GC-MS
Fungi
Aspergillus Niger
no
Fungi
Penicillium Polonicum
malt extract agar; potato dextrose agar; water agar; yeast extract agar; Czapek agar
SPME-GC/MS
No
Fungi
Penicillium Sp.
no
Fungi
Streptomyces Sp.
no
1-methyl-4-prop-1-en-2-ylcyclohexene
Mass-Spectra
Compound Details
Synonymous names
Monocyclic terpene hydrocarbons
Polydipentene
Polylimonene
Polymerized dipentene
Absolute petitgrain
Cajeputene
Terpodiene
Achilles dipentene
Cajeputen
Dipenten
Dipentene
Dipentene polymer
Inactive limonene
Kautschin
LIMONENE
Methyl-4-isopropenylcyclohexene
XMGQYMWWDOXHJM-UHFFFAOYSA-N
Cinene
Dipanol
Eulimen
Limonen
Limonene polymer
Petitgrain citronnier oil
Unitene
Absolue orange flower decoloree
Absolute orange flowers
alpha-Limonene
beta-Limonene
Ciene
Cinen
Cyclil decene
Flavor orange
Lemon extract
Lemon tincture
Nesol
Orange flavor
Orange flower absolute
Orange oil concentrate
Petitgrain bigarade sur fleurs d'oranger
Absolue orange flower
Acintene DP
Acintene DP dipentene
Citrus limon extract
DL-Limonene
Goldflush II
Lemon oil concentrate
Lemon petitgrain oil
a-limonene
Cedro oil
Citrus sinensis oil
LEMON OIL
Lemon petigrain oil
Neroli oil
Orange flower water absolute
Orange oil
AC1Q2ODZ
Citrus limon oil
Dipentene, crude
Extract of lemon
Oil sweet orange
Orange flower oil
Sweet orange oil
1-Methyl-4-isopropenylcyclohexene
4-Isopropenyl-1-methylcyclohexene
Absolue orange flower from water
Citrus sinensis peel oil
Orange leaf oil
Terpenes and Terpenoids, limonene fraction
d,l-Limonene
Oil of lemon
OIL OF ORANGE
Oils, orange
Orange oil, distilled
AC1L2K5B
AC1Q1J4Q
AC1Q1J4R
Dipentene, mixture of isomers
Lemon oil, distilled
Neroli oil, pommade
Oil of sweet orange
Oils, citrus limonia
Oils, lemon
Sweet orange oil, terpeneless
DL-4-Isopropenyl-1-methylcyclohexene
ESSENCE DE PIN PF
Lemon oil, Guinea
Lemon oil, Italian
NSC844
Orange oil, sweet
Orange sweet oil, expressed
.alpha.-Limonene
4-isopropenyl-1-methyl-cyclohexene
Dipentene 200
Dipentene, tech.
Methyl-4-isopropenyl-1-cyclohexene
Neat oil of sweet orange
C10H16
CHEMBL15799
DIPENTENE 38 PF
Limonene, dl-
Orange peel oil, sweet
Racemic: DL-limonene; dipentene
UN2052
(?)-Limonene
c0626
CCRIS 683
Citrus medica var. limonum oil
CTK5C8417
d-Limonene (Limonene)
L0046
Limonene, L-
Zitronen oel [German]
delta-1,8-Terpodiene
Methyl-4-(1-methylethenyl)cyclohexene
NSC 844
NSC-844
NSC21446
Oils, orange, sweet
Orange oil, distilled, sweet
Orange oil, sweet, expressed
PC 560
RP20299
Zonarez 7085
Zonarez 7115
1-Methyl-p-isopropenyl-1-cyclohexene
1,8-p-Menthadiene
C06078
d-Limonene (JAN)
D00194
HMS3264E05
HSDB 1809
HSDB 1931
HSDB 1934
HSDB 1944
AK176153
BT000140
DTXSID2029612
LS-2278
LS-2880
Mentha-1,8-diene
NSC757069
OR012480
OR111377
OR111378
OR217376
OR339605
OR369142
STK801934
UN 2052
( inverted exclamation markA)-limonene(dipentene)
1-Methyl-4-isopropenyl-1-cyclohexene
1-methyl-4-isopropenylcyclohex-1-ene
4-Isopropenyl-1-methyl-1-cyclohexene
CHEBI:15384
DSSTox_CID_9612
AN-19448
AN-21149
AN-21151
AN-21831
AN-23147
Caswell No. 425A
d(R)-4-Isopropenyl-1-methylcyclohexene
DSSTox_GSID_29612
limonene, (S)-isomer
LS-89490
LS-89491
LS-98217
NSC 21446
NSC-21446
SC-80005
Caswell No. 526
Cyclohexene, 4-Isopropenyl-1-methyl-
DSSTox_RID_78787
MFCD00062992
p-Mentha-1,8-diene
1-Methyl-4-(1-methylethenyl)cyclohexene
AI3-00739
AI3-25390
CCG-214016
LS-180589
LS-181342
NSC-757069
ST51046654
(+-)-Dipentene
(+-)-Linonene
AKOS009031280
DIPENTENE (+-)
EPA Pesticide Chemical Code 040501
EPA Pesticide Chemical Code 040517
EPA Pesticide Chemical Code 079701
J-007186
J-520048
.delta.-1,8-Terpodiene
4-mentha-1,8-diene
Di-p-mentha-1,8-diene
DL-p-mentha-1,8-diene
FEMA No. 2822
FEMA No. 2853
FT-0600409
FT-0605227
(+-)-alpha-Limonene
I14-18195
I14-53978
Mentha-1,8-diene, DL
p-Mentha-1, dl-
p-Mentha-1,8-diene, polymers
4-(1-methylethenyl)-1-methyl-cyclohexene
EN300-21627
NCI60_041856
Tox21_112068
Tox21_201818
Tox21_303409
(+/-)-Limonene
1-methyl-4-(1-methylethenyl)-cyclohexen
1,8(9)-p-Menthadiene
138-86-3
555-08-8
Limonene, (+)-
limonene, (+-)-isomer
7705-14-8
8022-90-0
8050-32-6
9003-73-0
Dipentene, p.a., 95%
MCULE-2462317444
MENTHA-1,8-DIENE (DL)
NCGC00163742-01
NCGC00163742-02
NCGC00163742-03
NCGC00163742-04
NCGC00257291-01
NCGC00259367-01
AB01563249_01
CAS-138-86-3
Cyclohexene, 1-methyl-4-(1-methylethynyl)
Cyclohexene,1-methyl-4-(1-methylethenyl)-
Dipentene [UN2052] [Flammable liquid]
EINECS 205-341-0
EINECS 227-815-6
EINECS 231-732-0
(.+-.)-Dipentene
(.+-.)-Limonene
1-methyl-4-prop-1-en-2-ylcyclohexene
26123-39-7
65996-98-7
68246-90-2
p-Mentha-1,8(9)-diene
Pharmakon1600-00307080
p-Mentha-1,8-diene, dl-
SR-01000872759
1-methyl-4-(1-methylvinyl)cyclohex-1-ene
WLN: L6UTJ A1 DY1 & U1
(+-)-(RS)-limonene
Cyclohexene, 1-methyl-4-(1-methylethenyl)-
Dipentene [UN2052] [Flammable liquid]
MolPort-001-782-985
(.+/-.)-Dipentene
(.+/-.)-Limonene
1-METHYL-4-PROP-1-EN-2-YL-CYCLOHEXENE
Limonene, (+/-)-
Orange oil, terpeneless (Citrus sinensis (L.) Osbeck)
(1)-1-Methyl-4-(1-methylvinyl)cyclohexene
Cyclohexene, 1-methyl-4-(1-methylethenyl)-, homopolymer
Cyclohexene, (.+-.)-
SR-01000872759-1
1-methyl-4-(prop-1-en-2-yl)cyclohexene
ORANGE, OIL, DISTILLED (CITRUS SINENSIS (L.) OSBECK)
( inverted exclamation markA)-1,8-p-menthadiene,( inverted exclamation markA)-limonene
Dipentene, technical, for use as solvent (for the paint industry), mixture of various terpenes
1-Methyl-4-(1-methylethenyl)cyclohexene, (S)-
ORANGE PEEL, SWEET, OIL (CITRUS SINENSIS (L.) OSBECK)
(.+/-.)-.alpha.-Limonene
(+/-)-p-Mentha-1,8-diene
Petitgrain lemon oil (Citrus limon (L.) Burm. f.)
(s)-(-)-4-isopropenyl-1-methyl-1-cyclohexene
1-methyl-4-(prop-1-en-2-yl)cyclohex-1-ene
p-Mentha-1,8-diene, (+-)-
p-Mentha-1, (.+-.)-
lemon, oil (citrus limon (l.) burm. f.)
Cyclohexene, 1-methyl-4-(1-methylethenyl)-, (R)-
Cyclohexene, 1-methyl-4-(1-methylethenyl)-, (S)-
4B4F06FC-8293-455D-8FD5-C970CDB001EE
Cyclohexene,3-methyl-6-(1-methylethenyl)-, (3R,6R)-rel-
Dipentene, mixt. of limonene, 56-64%, and terpinolene, 20-25%
p-Mentha-1,8-diene, (.+/-.)-
Cyclohexene, 1-methyl-4-(1-methylethenyl)-, (+/-)-
Cyclohexene, 1-methyl-4-(1-methylethenyl)-, (.+/-.)-
IUPAC name
1-methyl-4-prop-1-en-2-ylcyclohexene
SMILES
CC1=CCC(CC1)C(=C)C
Inchi
InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,10H,1,5-7H2,2-3H3
Formula
C
1
0
H
1
6
PubChem ID
22311
Molweight
136.238
LogP
3.22
Atoms
26
Bonds
26
H-bond Acceptor
0
H-bond Donor
0
Chemical Classification
Terpenes
Alkenes
mVOC Specific Details
Volatilization
Turpentine typically contains alpha-pinene (59%), beta-pinene (24%) and other isomeric terpenes(1). The Henry's Law constant for alpha- and beta-pinene have been measured as 0.134 and 0.0679 atm-cu m/mole respectively at 25 deg C(2). These Henry's Law constants indicate that alpha- and beta-pinene are expected to volatilize rapidly from water surfaces(3). Based on these Henry's Law constants, the volatilization half-life from a model river (1 m deep, flowing 1 m/sec, wind velocity of 3 m/sec)(2) is estimated as 3.4 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)(2) is estimated as 4.6 days(SRC). alpha- and beta-Pinene's Henry's Law constants indicate that volatilization from moist soil surfaces may occur(SRC). alpha- and beta-Pinene are expected to volatilize from dry soil surfaces(SRC) based upon respective vapor pressures of 4.75 and 2.93 mm Hg at 25 deg C(1).
Literature:
(1) USEPA; Screening-Level Hazard Characterization, Bicyclic Terpene Hydrocarbons Category, September 2010; Available from, as of Dec 26, 2014: http://www.epa.gov/chemrtk/hpvis/hazchar/Category_Bicyclic%20Terpene%20Hydrocarbons_%20September_2010.pdf (2) Copolovici LO, Niinemets U; Chemosphere 61: 1390-400 (2005) (3) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990)
Literature:
#The Henry's Law constant for limonene is estimated as 0.032 atm-cu m/mole(SRC) derived from its vapor pressure, 1.55 mm Hg(1), and water solubility, 7.57 mg/L(2). This Henry's Law constant indicates that limonene is expected to volatilize rapidly 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 3 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 5 days(SRC). Limonene's estimated Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). The potential for volatilization of limonene from dry soil surfaces may exist(SRC) based upon its vapor pressure(1).
Literature:
(1) Boublik T et al; The vapor pressures of pure substances. Vol. 17. Amsterdam, Netherlands: Elsevier Sci Publ (1984) (2) Miller DJ, Hawthorne SB; J Chem Eng Data 44: 315-8 (2000) (3) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990)
Literature:
#The Henry's Law constant for d-limonene is reported as 0.0281 atm-cu m/mole(1). This Henry's Law constant indicates that d-limonene is expected to volatilize rapidly 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)(2) is estimated as 3.5 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)(2) is estimated as 4.6 days(SRC). d-Limonene's reported Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). The potential for volatilization of d-limonene from dry soil surfaces may exist based upon a vapor pressure of 1.98 mm Hg(3).
Literature:
(1) Copolovici LO, Niinemets U Chemosphere 61: 1390-400 (2005) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (3) Yaws CL; Handbook of Vapor Pressure. Vol 3: C8-C28 Compounds. Houston, TX: Gulf Pub Co (1994)
Solubility
In water, 0.65 to 2.1 mg/L at 25 deg C /primary pinene constituents of turpentine oil/
Literature:
USEPA; Screening-Level Hazard Characterization, Bicyclic Terpene Hydrocarbons Category, September 2010. Available from, as of Dec 26, 2014: http://www.epa.gov/chemrtk/hpvis/hazchar/Category_Bicyclic%20Terpene%20Hydrocarbons_%20September_2010.pdf
Literature:
#Insol in water
Literature:
O'Neil, M.J. (ed.). The Merck Index - An Encyclopedia of Chemicals, Drugs, and Biologicals. Cambridge, UK: Royal Society of Chemistry, 2013., p. 1822
Literature:
#Soluble in 5 volumes alcohol; miscible with benzene, chloroform, ether, carbon disulfide, petroleum ether and oils.
Literature:
O'Neil, M.J. (ed.). The Merck Index - An Encyclopedia of Chemicals, Drugs, and Biologicals. Cambridge, UK: Royal Society of Chemistry, 2013., p. 1822
Literature:
#SLIGHTLY SOL IN WATER; SOL IN 3 VOL ALCOHOL; MISCIBLE WITH CARBON DISULFIDE, GLACIAL ACETIC ACID
Literature:
The Merck Index. 9th ed. Rahway, New Jersey: Merck & Co., Inc., 1976., p. 883
Literature:
#In water, 7.57 mg/L at 25 deg C
Literature:
Miller DJ, Hawthorne SB; J Chem Eng Data 44: 315-8 (2000)
Literature:
#Miscible with alcohol
Literature:
O'Neil, M.J. (ed.). The Merck Index - An Encyclopedia of Chemicals, Drugs, and Biologicals. Cambridge, UK: Royal Society of Chemistry, 2013., p. 1021
Literature:
#Miscible with alcohol, ether.
Literature:
Lewis, R.J. Sr. (ed) Sax's Dangerous Properties of Industrial Materials. 12th Edition. Wiley-Interscience, Wiley & Sons, Inc. Hoboken, NJ. 2012., p. V4: 2827
Literature:
#Slightly soluble in water
Literature:
O'Neil, M.J. (ed.). The Merck Index - An Encyclopedia of Chemicals, Drugs, and Biologicals. Cambridge, UK: Royal Society of Chemistry, 2013., p. 1262
Literature:
#Soluble in 2 vol 90% alcohol, 1 volume glacial acetic acid; miscible with absolute alcohol, carbon disulfide
Literature:
O'Neil, M.J. (ed.). The Merck Index - An Encyclopedia of Chemicals, Drugs, and Biologicals. Cambridge, UK: Royal Society of Chemistry, 2013., p. 1262
Literature:
#In water, 13.8 mg/L at 25 deg C
Literature:
Massaldi HA, King CJ; J Chem Eng Data 18: 393-7 (1973)
Literature:
#Miscible with ethanol and ether; soluble in carbon tetrachloride
Literature:
Haynes, W.M. (ed.). CRC Handbook of Chemistry and Physics. 95th Edition. CRC Press LLC, Boca Raton: FL 2014-2015, p. 3-338
Literature:
#Miscible with fixed oils; slightly soluble in glycerin; insoluble in propylene glycol
Literature:
Lewis, R.J. Sr. (ed) Sax's Dangerous Properties of Industrial Materials. 12th Edition. Wiley-Interscience, Wiley & Sons, Inc. Hoboken, NJ. 2012., p. V4: 2741
Soil Adsorption
Turpentine typically contains alpha-pinene (59%), beta-pinene (24%) and other isomeric terpenes(1). Using a structure estimation method based on molecular connectivity indices(2), the Koc of alpha- and beta-pinene can be estimated to be 1000(SRC). According to a classification scheme(3), this estimated Koc value suggests that alpha- and beta-pinene are expected to have low mobility in soil.
Literature:
(1) USEPA; Screening-Level Hazard Characterization, Bicyclic Terpene Hydrocarbons Category, September 2010. Available from, as of Dec 26, 2014: http://www.epa.gov/chemrtk/hpvis/hazchar/Category_Bicyclic%20Terpene%20Hydrocarbons_%20September_2010.pdf (2) US EPA; Estimation Program Interface (EPI) Suite. Ver. 4.11. Nov, 2012. Available from, as of Dec 27, 2014: http://www.epa.gov/oppt/exposure/pubs/episuitedl.htm
Literature:
#Using a structure estimation method based on molecular connectivity indices(1), the Koc for limonene can be estimated to be 1,100(SRC). According to a classification scheme(2), this estimated Koc value suggests that limonene is expected to have low mobility in soil(SRC).
Literature:
(1) US EPA; Estimation Program Interface (EPI) Suite. Ver. 4.1. Nov, 2012. Available from, as of Apr 24, 2015: http://www.epa.gov/oppt/exposure/pubs/episuitedl.htm (2) Swann RL et al; Res Rev 85: 17-28 (1983)
Literature:
#Using a structure estimation method based on molecular connectivity indices(1), the Koc of d-limonene can be estimated to be 1120(SRC). According to a classification scheme(2), this estimated Koc value suggests that d-limonene is expected to have low mobility in soil.
Literature:
(1) US EPA; Estimation Program Interface (EPI) Suite. Ver. 4.1. Nov, 2012. Available from, as of Apr 24, 2015: http://www.epa.gov/oppt/exposure/pubs/episuitedl.htm (2) Swann RL et al; Res Rev 85: 17-28 (1983)
Vapor Pressure
Pressure
Reference
0.25 to 0.67 kPa at 20 deg C (1.9 to 5 mm Hg)
CDC; International Chemical Safety Cards (ICSC) 2012. Turpentine, ICSC 1063. Atlanta, GA: Centers for Disease Prevention & Control. National Institute for Occupational Safety & Health (NIOSH). Ed Info Div. Available from, as of Dec 26, 2014: http://www.cdc.gov/niosh/ipcs/icstart.html
1.55 mm Hg at 25 deg C /extrapolated/
Boublik, T., Fried, V., and Hala, E., The Vapour Pressures of Pure Substances. Second Revised Edition. Amsterdam: Elsevier, 1984.
1.98 mm Hg at 25 deg C
Yaws CL; Handbook of Vapor Pressure. Vol 3: C8-C28 Compounds. Houston,TX: Gulf Pub Co (1994)
MS-Links
MS-MS Spectrum 76190
MS-MS Spectrum 135964
MS-MS Spectrum 76188
MS-MS Spectrum 135965
MS-MS Spectrum 135963
MS-MS Spectrum 76189
Microorganisms emitting the compound
Kingdom
Species
Biological Function
Origin/Habitat
Reference
Fungi
Trichoderma Atroviride
n/a
Crutcher et al., 2013
Fungi
Trichoderma Reesei
n/a
Crutcher et al., 2013
Fungi
Trichoderma Virens
n/a
Crutcher et al., 2013
Bacteria
Burkholderia Tropica MTo431
n/a
Tenorio-Salgado et al., 2013
Fungi
Cladosporium Cladosporiodes
Hedlund et al 1995
Fungi
Cladosporium Herbarum
Hedlund et al 1995
Fungi
Penicillium Spinulosum
Hedlund et al 1995
Fungi
Mortierella Isabellina
mor horizon of a spruce forest soil southeastern Sweden
Bengtsson et al 1991
Bacteria
Pseudomonas Brassicacearum USB2104
reduces mycelium growth and sclerotia germination of Sclerotinia sclerotiorum USB-F593; lyses red blood cells
rhizosphere of bean plants, southern Italy
Giorgio et al., 2015
Fungi
Lentinula Edodes
na
na
Çağlarırmak et al., 2007
Bacteria
AMI 386
na
breathing zone of a waste collection worker
Wilkins, 1996
Bacteria
Calothrix Parietina PCC 6303
n/a
Hoeckelmann et al., 2004
Bacteria
Calothrix Sp.
n/a
Hoeckelmann et al., 2004
Bacteria
Calothrix Spp.
n/a
Hoeckelmann and Juettner, 2004
Bacteria
Carnobacterium Divergens 9P
n/a
Ercolini et al., 2009
Bacteria
Nannocystis Exedens Na EB37
n/a
Dickschat et al., 2007
Bacteria
Nannocystis Exedens Subsp. Cinnabarina Na C29
n/a
Dickschat et al., 2007
Bacteria
Phormidium Sp.
n/a
Hoeckelmann et al., 2004
Bacteria
Plectonema Notatum
n/a
Hoeckelmann et al., 2004
Bacteria
Plectonema Sp.
n/a
Hoeckelmann et al., 2004
Bacteria
Pseudomonas Fragi 25P
n/a
Ercolini et al., 2009
Bacteria
Rivularia Sp.
n/a
Hoeckelmann et al., 2004
Bacteria
Serratia Proteamaculans 42M
n/a
Ercolini et al., 2009
Bacteria
Serratia Spp. B2675
n/a
Bruce et al., 2004
Bacteria
Serratia Spp. B675
n/a
Bruce et al., 2004
Bacteria
Staphylococcus Sciuri
na
from the gut flora of pea aphid Acyrthosiphon pisum honeydew
Leroy et al., 2011
Bacteria
Streptomyces Citreus
n/a
Schulz and Dickschat, 2007
Bacteria
Tolypothrix Distorta
n/a
Hoeckelmann et al., 2004
Fungi
Amanita Ovoidea
France
Breheret et al. 1997
Fungi
Cantharellus Cibarius
France
Breheret et al. 1997
Fungi
Clitocybe Odora
France
Breheret et al. 1997
Fungi
Cortinarius Cinnamomeus
France
Breheret et al. 1997
Fungi
Cystoderma Amianthinum
France
Breheret et al. 1997
Fungi
Cystoderma Carcharias
France
Breheret et al. 1997
Fungi
Emericella Nidulans
compost
Fischer et al. 2039
Fungi
Fomitopsis Pinicola
na
Germany
Rösecke et al., 2000
Fungi
Mycena Pura
France
Breheret et al. 1997
Fungi
Mycena Rosea
France
Breheret et al. 1997
Fungi
Penicillium Brevicompactum
compost
Fischer et al. 2039
Fungi
Penicillium Clavigerum
compost
Fischer et al. 2039
Fungi
Penicillium Commune Pitt
na
in dry-cured meat products, cheese
Sunesson et al., 1995
Fungi
Penicillium Crustosum
compost
Fischer et al. 2039
Fungi
Penicillium Glabrum
compost
Fischer et al. 2039
Fungi
Pleurotus Eryngii Var. Tuoliensis
na
na
Usami et al., 2014
Fungi
Saccharomyces Cerevisiae Y1001
n/a
Bruce et al., 2004
Fungi
Spongiporus Leucomallellus
na
saprophytic mostly on wet, old pines
Ziegenbein et al., 2006
Fungi
Trichodema Pseudokoningii
n/a
Wheatley et al., 1997
Fungi
Trichoderma Viride
Hung et al., 2013
Fungi
Tricholoma Caligatum
France
Breheret et al. 1997
Fungi
Tricholoma Sulfureum
France
Breheret et al. 1997
Fungi
Tuber Brumale
Fortywoodland of the Basilicata region
Mauriello et al., 2004
Fungi
Tuber Magnatum
n/a
Italian geographical areas ( Umbria, Piedmont, Marche, Emilia Romagna, Border region area between Emilia Romagna and Marche, Tuscany, Molise)
Gioacchini et al., 2008
Method
Kingdom
Species
Growth Medium
Applied Method
Verification
Fungi
Trichoderma Atroviride
Potato dextrose agar
HS-SPME/GC-MS
Fungi
Trichoderma Reesei
Potato dextrose agar
HS-SPME/GC-MS
Fungi
Trichoderma Virens
Potato dextrose agar
HS-SPME/GC-MS
Bacteria
Burkholderia Tropica MTo431
Potato dextrose agar
Headspace trapping/ GC-MS
Fungi
Cladosporium Cladosporiodes
GC-MS
no
Fungi
Cladosporium Herbarum
GC-MS
no
Fungi
Penicillium Spinulosum
GC-MS
no
Fungi
Mortierella Isabellina
malt extact agar
diethyl extraction, GC-MS
no
Bacteria
Pseudomonas Brassicacearum USB2104
King's B Agar
SPME-GC/MS
No
Fungi
Lentinula Edodes
na
GC/MS
No
Bacteria
AMI 386
Nutrient agar CM3 + 50mg/l actidione
GC/MS
Bacteria
Calothrix Parietina PCC 6303
n/a
n/a
Bacteria
Calothrix Sp.
n/a
n/a
Bacteria
Calothrix Spp.
n/a
n/a
Bacteria
Carnobacterium Divergens 9P
n/a
n/a
Bacteria
Nannocystis Exedens Na EB37
n/a
n/a
Bacteria
Nannocystis Exedens Subsp. Cinnabarina Na C29
n/a
n/a
Bacteria
Phormidium Sp.
n/a
n/a
Bacteria
Plectonema Notatum
n/a
n/a
Bacteria
Plectonema Sp.
n/a
n/a
Bacteria
Pseudomonas Fragi 25P
n/a
n/a
Bacteria
Rivularia Sp.
n/a
n/a
Bacteria
Serratia Proteamaculans 42M
n/a
n/a
Bacteria
Serratia Spp. B2675
n/a
n/a
Bacteria
Serratia Spp. B675
n/a
n/a
Bacteria
Staphylococcus Sciuri
876 liquid medium
SPME-GC/MS
Bacteria
Streptomyces Citreus
n/a
n/a
Bacteria
Tolypothrix Distorta
n/a
n/a
Fungi
Amanita Ovoidea
forest soil
solvent extraction, headspace, GCMS
no
Fungi
Cantharellus Cibarius
forest soil
solvent extraction, headspace, GCMS
no
Fungi
Clitocybe Odora
forest soil
solvent extraction, headspace, GCMS
no
Fungi
Cortinarius Cinnamomeus
forest soil
solvent extraction, headspace, GCMS
no
Fungi
Cystoderma Amianthinum
forest soil
solvent extraction, headspace, GCMS
no
Fungi
Cystoderma Carcharias
forest soil
solvent extraction, headspace, GCMS
no
Fungi
Emericella Nidulans
yest extract sucrose
Tenax/GC-MS
no
Fungi
Fomitopsis Pinicola
na
GC/MS
No
Fungi
Mycena Pura
forest soil
solvent extraction, headspace, GCMS
no
Fungi
Mycena Rosea
forest soil
solvent extraction, headspace, GCMS
no
Fungi
Penicillium Brevicompactum
yest extract sucrose
Tenax/GC-MS
no
Fungi
Penicillium Clavigerum
yest extract sucrose
Tenax/GC-MS
no
Fungi
Penicillium Commune Pitt
DG18
GC/MS
Fungi
Penicillium Crustosum
yest extract sucrose
Tenax/GC-MS
no
Fungi
Penicillium Glabrum
yest extract sucrose
Tenax/GC-MS
no
Fungi
Pleurotus Eryngii Var. Tuoliensis
na
GC/MS, GC-O, AEDA
No
Fungi
Saccharomyces Cerevisiae Y1001
n/a
n/a
Fungi
Spongiporus Leucomallellus
na
GC/MS
No
Fungi
Trichodema Pseudokoningii
Low medium
GC/MS
Fungi
Trichoderma Viride
Malt extract agar
Headspace volatiles collected with colomn/TD-GC-MS
Yes
Fungi
Tricholoma Caligatum
forest soil
solvent extraction, headspace, GCMS
no
Fungi
Tricholoma Sulfureum
forest soil
solvent extraction, headspace, GCMS
no
Fungi
Tuber Brumale
microextraction–gas chromatography–mass spectrometry analysis (SPME–GC–MS)
No
Fungi
Tuber Magnatum
n/a
microextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)
Ethyl 2-methylbutanoate
Mass-Spectra
Compound Details
Synonymous names
DL-2-Methylbutyricacidethylester
Ethyl alpha-methylbutyrate
HCRBXQFHJMCTLF-UHFFFAOYSA-N
Ethyl2-methylbutyrate
ETHYL 2-METHYLBUTANOATE
ethyl-2-methylbutanoate
NATURAL ETHYL 2-METHYLBUTYRATE
Ethyl 2-methylbutyrate
Ethyl DL-2-Methylbutyrate
ethyl 2-methyl-butanoate
Ethyl .alpha.-methylbutyrate
D-ethyl 2-methylbutyrate
AC1L2N5I
2-Methylbutanoic acid ethyl ester
ethyl-2-methyl-butyrate
Ethyl 2-methyl butyrate
KSC490A1D
Nat.D-Ethyl-2-Methylbutyrate
ACMC-209tac
NSC1103
2-methyl butanoic acid ethyl ester
CTK3J0011
M0757
DL-2-Methylbutyric Acid Ethyl Ester
SCHEMBL118486
Ethyl 2-methylbutyrate (natural)
NSC 1103
Jsp000324
AK398246
Nat. Ethyl 2 Methyl Butyrate
NSC-1103
OR025384
OR336290
DTXSID3052488
CHEBI:88452
Ethyl 2-methylbutyrate, 99%
ANW-42226
AN-20097
MFCD00012217
LMFA07010506
KB-201414
AI3-35155
RTR-024089
TR-024089
DB-055889
AKOS009166025
I14-2576
Q-201079
Butanoic acid,2-methyl-, ethyl ester
FT-0625972
FEMA No. 2443
Butanoic acid, 2-methyl-, ethyl ester
Butyric acid, 2-methyl-, ethyl ester
7452-79-1
EINECS 231-225-4
53956-13-1
Ethyl 2-methylbutyrate, >=98%, FCC, FG
MolPort-001-788-266
Butyric acid, 2-methyl-, ethyl ester (8CI)
Ethyl 2-methylbutyrate, natural, mixture of enantiomers, >=98%, FCC, FG
WE(2:0/4:0(2Me))
InChI=1/C7H14O2/c1-4-6(3)7(8)9-5-2/h6H,4-5H2,1-3H
IUPAC name
ethyl 2-methylbutanoate
SMILES
CCC(C)C(=O)OCC
Inchi
InChI=1S/C7H14O2/c1-4-6(3)7(8)9-5-2/h6H,4-5H2,1-3H3
Formula
C
7
H
1
4
O
2
PubChem ID
24020
Molweight
130.187
LogP
1.97
Atoms
23
Bonds
22
H-bond Acceptor
1
H-bond Donor
0
Chemical Classification
Esters
mVOC Specific Details
MS-Links
MS-MS Spectrum 92202
MS-MS Spectrum 155785
MS-MS Spectrum 155786
MS-MS Spectrum 92203
MS-MS Spectrum 155784
MS-MS Spectrum 92204
Microorganisms emitting the compound
Kingdom
Species
Biological Function
Origin/Habitat
Reference
Fungi
Penicillium Chrysogenum
n/a
Landes-Gesundheitsamt Stuttgart, Germany
Matysik et al., 2008
Fungi
Tuber Simonea
None
None
March et al., 2006
Fungi
Tuber Aestivum
n/a
Ayme Truffe of Grignan, 26230 France
March et al., 2006
Fungi
Tuber Brumale
n/a
Ayme Truffe of Grignan, 26230 France
March et al., 2006
Fungi
Tuber Melanosporum
n/a
Ayme Truffe of Grignan, 26230 France
March et al., 2006
Fungi
Tuber Mesentericum
n/a
Ayme Truffe of Grignan, 26230 France
March et al., 2006
Fungi
Tuber Miesentericum
None
None
March et al., 2006
Fungi
Tuber Rufum
n/a
Ayme Truffe of Grignan, 26230 France
March et al., 2006
Fungi
Tuber Simonea
n/a
Ayme Truffe of Grignan, 26230 France
March et al., 2006
Fungi
Tuber Borchii
T. melanosporum, T. borchii were collected from northern Italy (Piedmont) and T. indicum from Yunnan and Sichuan Provinces (China).
Splivallo et al., 2007b
Bacteria
Escherichia Coli
n/a
Tait et al., 2014
Bacteria
Klebsiella Pneumoniae
n/a
Tait et al., 2014
Bacteria
Staphylococcus Aureus
n/a
Tait et al., 2014
Bacteria
Coagulase-negative Staphylococci
n/a
Hettinga et al., 2008
Bacteria
Staphylococcus Aureus
n/a
Hettinga et al., 2008
Fungi
Geotrichum Candidum
compost mixed with milky fermented product
Zirbes et al. 2019
Fungi
Tuber Melanosporum
n/a
Prof. Mattia Bentivenga (Universitàdi Perugia, Perugia, Italy)
Mauriello et al., 2004
Bacteria
Nannocystis Exedens Na EB37
n/a
Dickschat et al., 2007
Fungi
Penicillium Commune Pitt
na
in dry-cured meat products, cheese
Sunesson et al., 1995
Method
Kingdom
Species
Growth Medium
Applied Method
Verification
Fungi
Penicillium Chrysogenum
DG 18 agar (dichloran chloramphenicol)
n/a
Fungi
Tuber Simonea
None
Pressure balanced head-space sampling and GC/TOF-MS
No
Fungi
Tuber Aestivum
n/a
Pressure balanced head-space sampling and GC/TOF-MS
Fungi
Tuber Brumale
n/a
Pressure balanced head-space sampling and GC/TOF-MS
Fungi
Tuber Melanosporum
n/a
Pressure balanced head-space sampling and GC/TOF-MS
Fungi
Tuber Mesentericum
n/a
Pressure balanced head-space sampling and GC/TOF-MS
Fungi
Tuber Miesentericum
None
Pressure balanced head-space sampling and GC/TOF-MS
No
Fungi
Tuber Rufum
n/a
Pressure balanced head-space sampling and GC/TOF-MS
Fungi
Tuber Simonea
n/a
Pressure balanced head-space sampling and GC/TOF-MS
Fungi
Tuber Borchii
Yes
Bacteria
Escherichia Coli
BHI Broth/ TS Broth/Glucose EF base broth
GC-MS /Polar and non-polar GC Column
Bacteria
Klebsiella Pneumoniae
BHI Broth/ TS Broth/Glucose EF base broth
GC-MS /Polar and non-polar GC Column
Bacteria
Staphylococcus Aureus
BHI Broth/ TS Broth/Glucose EF base broth
GC-MS /Polar and non-polar GC Column
Bacteria
Coagulase-negative Staphylococci
Milk
HS-SPME/GC-MS
Bacteria
Staphylococcus Aureus
Milk
HS-SPME/GC-MS
Fungi
Geotrichum Candidum
medium 863
SPME-GC-MS
yes
Fungi
Tuber Melanosporum
n/a
microextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)
Bacteria
Nannocystis Exedens Na EB37
n/a
n/a
Fungi
Penicillium Commune Pitt
MEA
GC/MS