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Signatures
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Results for:
Species: Chondromyces crocatus Cm c5
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
Methyl 2-hydroxybenzoate
Mass-Spectra
Compound Details
Synonymous names
Wintergruenoel
Gaultheriaoel
methyl hydroxybenzoate
Methylester kyseliny salicylove
Metylester kyseliny salicylove
Panalgesic
Theragesic
Flucarmit
methyl salicylate
Methyl2-Hydroxybenzoate
Methylis salicylas
OSWPMRLSEDHDFF-UHFFFAOYSA-N
PredaLure
2-Carbomethoxyphenol
Analgit
Betula
Exagien
Methyl o-hydroxybenzoate
Synthetic Wintergreen Oil
Wintergreen oil
Anthrapole ND
Gaultheria oil
Natural Wintergreen Oil
paragraph sign notAIUO
paragraph sign notCaOI
salicylate methyl ester
Spicewood Oil
Betula Lenta
Methyl salicylate, analytical standard
salicylic acid methyl
Teaberry oil
Betula oil
Birch oil
Methyl 2-hydroxybenzoate
methyl-2-hydroxybenzoate
OIL OF WINTERGREEN
Salicylic Acid Methyl Ester
AC1L1HHJ
Ben Gay
Betula lenta oil
BIRCH-ME
Gaultheria oil, artificial
Methyl salicylate, BioXtra
WINTER GREEN OIL
Wintergreen Oil, synthetic
1-O-methylsalicylate
ACMC-1BSKR
Birch Bark oil
Black birch oil
Sweet birch oil
Methylester kyseliny salicylove [Czech]
2-(Methoxycarbonyl)phenol
2-Hydroxybenzoic acid methyl ester
AC1Q42RT
Metylester kyseliny salicylove [Czech]
Salicylic acid, methyl ester
Wintergreen oil, China origin
ZINC490
Betula oil, Wintergreen oil
Methyl salicylate (natural)
o-Hydroxybenzoic acid, methyl ester
Oils, sweet birch
SCHEMBL5312
Birch oil, sweet
GTPL2431
H364
KSC175K7B
Methyl salicylate, pharmaceutical secondary standard; traceable to USP
Methyl salicylate (TN)
Methyl salicylate [JAN]
NSC8204
2-Hydroxy-benzoic acid methyl ester
2-Hydroxybenzoic acid, methyl ester
CTK0H5570
LAV5U5022Y
methyl ester 2-hydroxy benzoic acid
Methyl salicylate, 98%
S0015
Theragesic (Salt/Mix)
BIDD:ER0323
CHEMBL108545
LS-616
NE10156
RP21593
Salonpas (Salt/Mix)
C12305
CCRIS 6259
D01087
HMS1398J05
HMS2089H12
HSDB 1935
Methyl salicylate [JAN:NF]
Methyl salicylate, United States Pharmacopeia (USP) Reference Standard
UNII-LAV5U5022Y
WLN: QR BVO1
AK105942
BBL010504
BT000168
DTXSID5025659
FEMA Number 2745
Methyl ester of 2-hydroxy-benzoic acid
NSC 8204
NSC-8204
OR001314
OR207884
OR207885
SBB053705
STK397388
CHEBI:31832
DSSTox_CID_5659
AC-11584
AJ-07901
AN-22802
AN-37948
ANW-17321
CJ-00014
DSSTox_GSID_25659
Enamine_001611
KB-53924
KB-54838
LS-98262
Methyl salicylate, tested according to Ph.Eur.
TS-02010
BB_SC-7170
Benzoic acid, hydroxy-, methyl ester
Caswell No. 577
DSSTox_RID_77872
Methyl salicylate (JP17/NF)
MFCD00002214
ZINC00000490
AI3-00090
DB-012808
RTR-003257
ST24030969
ST50715363
TR-003257
AKOS000118977
EPA Pesticide Chemical Code 076601
I01-4358
I01-8932
Q-100939
Z19703590
BRN 0971516
FEMA No. 2154
FEMA No. 2745
FT-0612582
FT-0622968
FT-0698844
Tox21_111081
Tox21_201543
Tox21_300137
119-36-8
Benzoic acid, 2-hydroxy-, methyl ester
Birch sweet oil (Betula lenta L.)
F0001-0306
Methyl salicylate, >=98%, FCC, FG
Methyl salicylate, 98% 500g
8022-86-4
8024-54-2
MCULE-5398249325
Methyl salicylate, SAJ first grade, >=98.0%
Methyl salicylate, Vetec(TM) reagent grade, 99%
NCGC00091106-01
NCGC00091106-02
NCGC00091106-03
NCGC00091106-04
NCGC00091106-05
NCGC00254104-01
NCGC00259093-01
AB01275470-01
CAS-119-36-8
EINECS 204-317-7
68917-75-9
90045-28-6
EC 204-317-7
SR-05000001473
648434-07-5
Methyl salicylate, natural, 98%, FCC, FG
1929-EP2272835A1
1929-EP2272844A1
MolPort-001-783-865
2-[Hydroxy(methoxy)methylene]-3,5-cyclohexadiene-1-one
Methyl salicylate, ReagentPlus(R), >=99% (GC)
23256-EP2277848A1
23256-EP2289892A1
23256-EP2298735A1
23256-EP2305250A1
23256-EP2305688A1
23256-EP2308867A2
23256-EP2308870A2
23256-EP2311824A1
23256-EP2311842A2
23256-EP2314584A1
7631-93-8 (hydrochloride salt)
SR-05000001473-1
6-[(E)-Methoxyhydroxymethylene]-2,4-cyclohexadiene-1-one
4-10-00-00143 (Beilstein Handbook Reference)
Methyl salicylate, puriss., 99.0-100.5%
AUoC>>u+/-(1/2)(1/4)xEa(1/4)xo yen
2-oC>>u+/-(1/2)(1/4)xEa(1/4)xo yen
InChI=1/C8H8O3/c1-11-8(10)6-4-2-3-5-7(6)9/h2-5,9H,1H
IUPAC name
methyl 2-hydroxybenzoate
SMILES
COC(=O)C1=CC=CC=C1O
Inchi
InChI=1S/C8H8O3/c1-11-8(10)6-4-2-3-5-7(6)9/h2-5,9H,1H3
Formula
C
8
H
8
O
3
PubChem ID
4133
Molweight
152.149
LogP
2.32
Atoms
19
Bonds
19
H-bond Acceptor
2
H-bond Donor
1
Chemical Classification
Benzenoids
Esters
Alcohols
Ester
mVOC Specific Details
Volatilization
The Henry's Law constant for methyl salicylate is 9.3X10-7 atm-cu-m/mol(SRC) calculated from its vapor pressure, 0.0343 mm Hg(1), and water solubility, 7400 mg/L(2). Using this value for the Henry's Law constant, one can estimate a volatilization half-life of 49 days in a model river 1 m deep flowing at 1 m/s with a wind speed of 3 m/s(3). Similarly, the volatilization half-life of methyl salicylate from a model lake 1 m deep, with a 0.05 m/s current and a 0.5 m/s wind is estimated to be 359 days. Methyl salicylate sprayed onto air-dried soil volatilizes rapidly(4). The amount of chemical that is adsorbed to the soil, evaporates more slowly by a diffusion-controlled mechanism(4).
Literature:
(1) Daubert TE, Danner RP; Data Compilation Tables of Properties of Pure Compounds NY, NY: Amer Inst for Phys Prop Data (1989) (2) Riddick JA et al; Organic Solvents 4th ed; NY, NY: Wiley (1986) (3) Lyman WJ et al (eds); Handbook of Chemical Property Estimation Methods, NY: McGraw-Hill Chapt 15 (1982) (4) Reichman R et al; Soil Sci 148: 191-8 (1989)
Soil Adsorption
The Koc for methyl salicylate estimated from molecular structure is 128(1) and is 33(3,SRC) estimated from its water solubility, 7400 mg/L(2), using a regression equation. According to a suggested classification scheme(4), these low Koc values suggest that methyl salicylate would be highly or very highly mobile in soil(SRC).
Literature:
(1) Meylan WM et al; Environ Sci Technol 26: 1560-7 (1992) (2) Riddick JA et al; Organic Solvents 4th ed; NY, NY: Wiley (1986) (3) Lyman WJ et al ; Handbook of Chemical Property Estimation Methods, NY: McGraw-Hill Chapt 4 (1982) (4) Swann RL et al; Res Rev 85: 17-28 (1983)
Vapor Pressure
Pressure
Reference
Vapor pressure = 0.0343 mm Hg @ 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 17268
MS-MS Spectrum 17267
MS-MS Spectrum 10597
MS-MS Spectrum 202266
MS-MS Spectrum 10595
MS-MS Spectrum 17269
MS-MS Spectrum 10596
1D-NMR-Links
1D NMR Spectrum 2178 - JEOL 90 MHz 1H NMR
1D NMR Spectrum 2867 - NEVA 15.09 MHz 13C NMR
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
Collimonas Pratensis Ter91
n/a
Garbeva et al., 2013
Bacteria
Stigmatella Aurantiaca
n/a
Schulz and Dickschat, 2007
Bacteria
Stigmatella Aurantiaca Sg A15
n/a
Dickschat et al., 2005_5
Fungi
Phellinus Sp.
n/a
Stotzky and Schenk, 1976
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
Collimonas Pratensis Ter91
Headspace trapping/GC-MS
Bacteria
Stigmatella Aurantiaca
n/a
n/a
Bacteria
Stigmatella Aurantiaca Sg A15
n/a
n/a
Fungi
Phellinus Sp.
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
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)
1-phenylethanol
Mass-Spectra
Compound Details
Synonymous names
Methylphenylcarbinol
Phenylmethylcarbinol
alpha-Methylbenzenemethanol
methylbenzylalcohol
beta-Phenethylalcohol
Methylphenyl carbinol
alpha-methyl-benzenemethanol
alpha-Phenylethanol
DL-alpha-METHYLPHENYLCARBINOL
Fenyl-methylkarbinol
methylbenzyl alcohol
ALPHA-METHYLBENZYL ALCOHOL
Styrallyl alcohol
WAPNOHKVXSQRPX-UHFFFAOYSA-N
1-hydroxyethylbenzene
alpha-Methyl-benzmethanol
alpha-Phenylethyl alcohol
Styralyl alcohol
Styrene alcohol
a-methylbenzyl alcohol
alpha-Phenethyl alcohol
beta-Phenethyl alcohol
Methyl phenyl carbinol
methyl phenyl methanol
.alpha.-Methylbenzenemethanol
sec-Phenethyl alcohol
.alpha.-Hydroxyethylbenzene
1-Fenylethanol
1-Phenylethanol
alpha-Methyl-benzyl alcohol
1-Phenylethyl alcohol
AC1Q1QWS
AC1Q2BTJ
1-Phenethyl alcohol
DL-sec-Phenethyl alcohol
m ethyl phenyl methanol
Methanol, methylphenyl-
.alpha.-Phenylethanol
(?)-alpha-Methylbenzenemethanol
Benzenemethanol, alpha-methyl-
DL-1-Phenylethanol
.alpha.-Methylbenzyl alcohol
1-phenyl ethanol
1-PHENYL-ETHANOL
AC1L1OP4
Fenyl-methylkarbinol [Czech]
.alpha.-Phenylethyl alcohol
(1-Hydroxyethyl)benzene
1-Phenyl ethyl alcohol
ACMC-1BP1S
Benzenemethanol, ?-methyl-
SCHEMBL2164
.alpha.-Phenethyl alcohol
(+)-Methylphenylcarbinol
KSC180A0N
1-Phenyl-1-ethylalcohol
1-Phenyl-1-hydroxyethane
dl-.alpha.-Methylbenzyl alcohol
LS-24
UN2937
Benzyl alcohol, alpha-methyl-
CHEBI:669
CTK0I0006
M0163
1-phenylethane-1-ol
ACMC-209ct5
ACMC-209d6x
CHEMBL508917
NSC25502
(1)-alpha-Methylbenzyl alcohol
1-Fenylethanol [Czech]
1-phenyl-1-ethanol
1-Phenylethan-1-ol
C07112
CCRIS 2367
DSSTox_CID_859
HSDB 4164
(+) alpha-phenylethanol
1-Phenylethanol, 98%
Benzenemethanol, .alpha.-methyl-
DTXSID1020859
FEMA Number 2685
OR012341
OR115864
OR115865
OR214134
OR238236
OR243591
OR338848
SBB058702
UN 2937
Ethanol, 1-phenyl-
ETHOXY, 1-PHENYL-
NCI-C55685
(S)-1-Phenylethyl alcohol
AK-58033
AN-24496
AN-49209
AN-49366
ANW-40962
DSSTox_GSID_20859
KB-47293
NSC 25502
NSC-25502
SC-01127
SC-01292
TRA0068410
( )-a-Methylbenzyl alcohol
(-)-Methyl phenyl carbinol
(+)-Methyl phenyl carbinol
DSSTox_RID_75830
MFCD00004508
AI3-02936
DB-043114
RTR-005646
RTR-033037
ST24038180
TR-005646
WLN: QY1 & R
( )-1-Phenylethanol
AKOS000121326
AKOS016038258
Benzyl alcohol, .alpha.-methyl-
I01-7503
I14-7357
W-100061
FEMA No. 2685
FT-0613332
FT-0633624
98-85-1
ETHYL, 1-HYDROXY-1-PHENYL-
Tox21_200505
(+/-)-alpha-Methylbenzyl alcohol
alpha-Methylbenzyl alcohol, >=99%, FCC, FG
CAS-98-85-1
MCULE-1985443213
NCGC00248663-01
NCGC00258059-01
(+/-)-sec-Phenethyl Alcohol
EINECS 202-707-1
EINECS 236-361-8
(+/-)-1-Phenylethanol
13323-81-4
alpha-Methylbenzyl alcohol [UN2937] [Poison]
(+/-)-1-Phenylethyl Alcohol
(R)-(+)-sec-PHENYLETHYL ALCOHOL
(S)-(-)-Sec-Phenylethyl alcohol
(S)-(-)-sec-Phenethyl Alcohol
MolPort-001-788-492
alpha-Methylbenzyl alcohol [UN2937] [Poison]
16568-EP2281563A1
16568-EP2298744A2
16568-EP2301918A1
16568-EP2308857A1
16568-EP2316459A1
Benzenemethanol, .alpha.-methyl-, (R)-
BENZENE-D5-METHAN-D-OL,A-(METHYL-D3)- (9CI)
(R)-(+)-1-Phenylethanol, 99%, ChiraSelect(TM)
IUPAC name
1-phenylethanol
SMILES
CC(C1=CC=CC=C1)O
Inchi
InChI=1S/C8H10O/c1-7(9)8-5-3-2-4-6-8/h2-7,9H,1H3
Formula
C
8
H
1
0
O
PubChem ID
7409
Molweight
122.167
LogP
1.62
Atoms
19
Bonds
19
H-bond Acceptor
1
H-bond Donor
1
Chemical Classification
Benzenoids
Alcohols
mVOC Specific Details
Volatilization
The Henry's Law constant for alpha-methylbenzyl alcohol is estimated as 2.9X10-7 atm-cu m/mole(SRC) using a fragment constant estimation method(1). This value indicates that alpha-methylbenzyl alcohol will not volatilize from water surfaces(2,SRC). Volatilization from either dry or moist soil surfaces is not expected to be a major fate process based on estimated values for vapor pressure, 0.058 mm Hg(3,SRC) and Henry's Law constant(1,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) (3) Lyman WJ; p 31 in Environmental Exposure From Chemicals Vol I, Neely WB, Blau GE(eds), Boca Raton, FL: CRC Press (1985)
Soil Adsorption
Koc values for alpha-methylbenzyl alcohol were determined for three subsoils: Apison (organic content = 0.11%) had a Koc of 37, Fullerton (organic content = 0.06%) had a Koc of <5, and Dormont (organic content = 1.2%) had a Koc of 52(1). According to a recommended classification scheme(2), these Koc values suggest that alpha-methylbenzyl alcohol has very high mobility in soil, although increasing organic content will act to reduce mobility slightly(SRC).
Literature:
(1) Southworth GR, Keller JL; Water Air Soil Poll 28: 239-48 (1986) (2) Swann RL et al; Res Rev 85: 23 (1983)
MS-Links
MS-MS Spectrum 51336
MS-MS Spectrum 120018
MS-MS Spectrum 54234
MS-MS Spectrum 54235
MS-MS Spectrum 120020
MS-MS Spectrum 51338
MS-MS Spectrum 54236
MS-MS Spectrum 51337
MS-MS Spectrum 120019
Microorganisms emitting the compound
Kingdom
Species
Biological Function
Origin/Habitat
Reference
Bacteria
Burkholderia Ambifaria LMG 19467
Groenhagen et al., 2013
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
Method
Kingdom
Species
Growth Medium
Applied Method
Verification
Bacteria
Burkholderia Ambifaria LMG 19467
Luria-Bertani medium, Malt Extract
Yes
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
1-(4-methoxyphenyl)ethanone
Mass-Spectra
Compound Details
Synonymous names
paramethoxyacetophenone
para-Methoxyacetophenone
p-Methoxyacetophenone
Acetanisole
p-Metoxyacetophenone
4'-Methoxyacetophenone
Castoreum anisole
Linarodin
Novatone
NTPLXRHDUXRPNE-UHFFFAOYSA-N
Vananote
4-Methoxyacetophenone
P-ACETYLANISOLE
para-Acetanisole
4-Methoxyacetofenon
p -methoxyacetophenone
p-methoxy acetophenone
4'-Methoxyacetophenone, analytical standard
Methyl p-methoxyphenyl ketone
p-methoxy-acetophenon
p-Methoxyphenyl methyl ketone
4-Acetoanisole
4-Acetylanisole
4'-methoxy-acetophenone
4 -methoxyacetophenone
AC1L1OUJ
AC1Q4FEC
4-Acetylanisole; pAcetanisole
4-Methoxyphenyl methyl ketone
ACMC-1BOII
Methyl 4-methoxyphenyl ketone
PubChem3324
1-acetyl-4-methoxybenzene
Acetophenone, p-methoxy-
KSC174K9F
4-Methoxyacetofenon [Czech]
NSC5601
SCHEMBL41285
0IRH2BR587
4'-Methoxyacetophenone, 99%
Acetophenone, 4'-methoxy-
CTK0H4592
M0105
CHEMBL401912
NE10606
STR00157
1-(4-Methoxyphenyl)ethanone
bmse010024
HSDB 8319
UNII-0IRH2BR587
ZINC157405
AK405360
AN-1726
DTXSID2044347
Jsp000055
LS-2536
NSC-5601
NSC209523
OR025114
OR142282
OR142283
OR328325
PS-3395
SBB040242
STK498196
ZB006676
CHEBI:86567
1-(4-Methoxyphenyl)ethanone #
AB1003998
AC-10916
ANW-14150
CJ-01651
DSSTox_GSID_44347
KB-72664
SC-00003
SCHEMBL12015229
TL8002708
WLN: 1VR DO1
1-(4-methoxy-phenyl)ethanone
1-(4-methoxyphenyl) ethanone
1-(4-methoxyphenyl)-ethanone
BB_SC-6578
BDBM50376209
DSSTox_CID_24347
DSSTox_RID_80160
MFCD00008745
ZINC00157405
AI3-00227
Anisyl, p-, methyl ketone
DB-003499
KB-204522
NSC 209523
NSC-209523
RTR-033388
ST50213402
TL80073731
TR-033388
AKOS000119536
I01-6583
W-108978
Z53832960
1-[4-(methyloxy)phenyl]ethanone
BB 0258870
FEMA No. 2005
FT-0618906
FT-0650756
1-(4-Methoxy-phenyl)-ethanone
Acetanisole, >=98%, FCC, FG
Tox21_300687
1-(4-methoxyphenyl)-1-ethanone
1-(4-methoxyphenyl)ethan-1-one
100-06-1
F0001-0007
4'-Methoxyacetophenone, 99% 250g
Ethanone, 1-(4-methoxyphenyl)-
MCULE-1570220566
NCGC00188270-01
NCGC00188270-02
NCGC00254595-01
CAS-100-06-1
EINECS 202-815-9
EC 202-815-9
MolPort-000-831-720
4'-Methoxyacetophenone, purum, >=99.0% (GC)
AB-131/40174083
ETHYL, 2-(4-METHOXYPHENYL)-2-OXO-
InChI=1/C9H10O2/c1-7(10)8-3-5-9(11-2)6-4-8/h3-6H,1-2H
IUPAC name
1-(4-methoxyphenyl)ethanone
SMILES
CC(=O)C1=CC=C(C=C1)OC
Inchi
InChI=1S/C9H10O2/c1-7(10)8-3-5-9(11-2)6-4-8/h3-6H,1-2H3
Formula
C
9
H
1
0
O
2
PubChem ID
7476
Molweight
150.177
LogP
1.37
Atoms
21
Bonds
21
H-bond Acceptor
2
H-bond Donor
0
Chemical Classification
Benzenoids
Ethers
Ketones
mVOC Specific Details
Boiling Point
Degree
Reference
254 deg C
Haynes, W.M. (ed.). CRC Handbook of Chemistry and Physics. 95th Edition. CRC Press LLC, Boca Raton: FL 2014-2015, p. 3-6
Volatilization
The Henry's Law constant for 4-acetylanisole is estimated as 8.9X10-6 atm-cu m/mole(SRC) using a fragment constant estimation method(1). This Henry's Law constant indicates that 4-acetylanisole 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 3 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 42 days(SRC). 4-Acetylanisole's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). 4-Acetylanisole is not expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 6.44X10-3 mm Hg at 25 deg C(3).
Literature:
(1) Meylan WM, Howard PH; Environ Toxicol Chem 10: 1283-93 (1991) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (3) Jones AH; J Chem Eng Data 5: 196-200 (1960)
Solubility
In water, 3.62X10+3 mg/L at 25 deg C (est)
Literature:
US EPA; Estimation Program Interface (EPI) Suite. Ver. 4.1. Nov, 2012. Available from, as of June 7, 2016: http://www2.epa.gov/tsca-screening-tools
Literature:
#Soluble in ethanol, diethyl ether, acetone and chloroform
Literature:
Haynes, W.M. (ed.). CRC Handbook of Chemistry and Physics. 95th Edition. CRC Press LLC, Boca Raton: FL 2014-2015, p. 3-6
Literature:
#Soluble in alcohol, ether, fixed oils
Literature:
Larranaga, M.D., Lewis, R.J. Sr., Lewis, R.A.; Hawley's Condensed Chemical Dictionary 16th Edition. John Wiley & Sons, Inc. Hoboken, NJ 2016., p. 888
Literature:
#Soluble in fixed oils, propylene glycol; miscible with glycerin
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: 2881
Soil Adsorption
A log Koc of 2.43 for 4-acetylanisole was measured in a black agricultural soil (silty loam, pH 5.86, 27.2% clay content, 4.78% soil organic matter, 4.01% water content) obtained from Northeastern China(1). This corresponds to a Koc of 270(SRC). According to a classification scheme(2), this Koc value suggests that 4-acetylanisole is expected to have moderate mobility in soil.
Literature:
(1) Ding Y, Wang L; Toxicol Environ Chem 78: 1-9 (2000) (2) Swann RL et al; Res Rev 85: 17-28 (1983)
Vapor Pressure
Pressure
Reference
6.44X10-3 mm Hg at 25 deg C
Jones AH; J Chem Eng Data 5: 196-200 (1960)
MS-Links
MS-MS Spectrum 84316
MS-MS Spectrum 146141
MS-MS Spectrum 146139
MS-MS Spectrum 84315
MS-MS Spectrum 146140
MS-MS Spectrum 84317
1D-NMR-Links
1D NMR Spectrum 4015
1D NMR Spectrum 3758
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
Dickschat et al., 2005_6
Bacteria
Chondromyces Crocatus Cm C5
n/a
Dickschat et al., 2005_6
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
Methyl 4-methoxybenzoate
Mass-Spectra
Compound Details
Synonymous names
DDIZAANNODHTRB-UHFFFAOYSA-N
methyl4-methoxybenzoate
Methyl p-methoxybenzoate
Methyl anisate
METHYL 4-METHOXYBENZOATE
4-methoxy methylbenzoate
METHYL PARA-ANISATE
Methyl p-anisate
methyl P-methoxy benzoate
Methyl-p-anisate
Methyl-p-Methoxy Benzoate
p-Methoxybenzoic acid methyl ester
ANISIC ACID METHYL ESTER
4-Methoxybenzoic acid methyl
4-(Methoxycarbonyl)anisole
Methyl 4-Anisate
AC1L1R4M
Methyl ester of p-Methoxybenzoic acid
4-Methoxybenzoic acid methyl ester
p-Anisic acid methyl ester
KSC119E6R
NSC7324
ACMC-209ajc
ZINC87933
4-methoxy-benzoic acid methyl ester
SCHEMBL231243
AS02499
ARONIS011593
RP22885
p-Anisic acid, methyl ester
2MFL7873W9
FEMA 2679
bmse010016
AN-9346
NSC 7324
ZB003141
DTXSID7047645
NSC-7324
OR011231
OR209324
SY003911
STK041805
AC-7084
CHEMBL1762668
SBB058204
LS-2900
M-5922
CHEBI:86903
UNII-2MFL7873W9
WLN: 1OVR DO1
SC-24120
KB-54413
AJ-10791
BR-46595
ST2413419
AK-46595
CJ-00703
Methyl p-anisate, 99%
DSSTox_GSID_47645
ANW-17926
DSSTox_CID_27645
RARECHEM AL BF 0083
MFCD00008437
ZINC00087933
BDBM50340087
DSSTox_RID_82472
TR-003554
DB-012814
AM20050128
RTR-003554
ST45048310
AI3-00229
AKOS000501135
I01-8152
W-108443
BRN 2208571
Benzoic acid, p-methoxy-, methyl ester
FT-0628647
FEMA No. 2679
LABOTEST-BB LT00782008
Tox21_302682
Methyl p-anisate, >=99%, FG
F1335-0002
Benzoic acid, 4-methoxy-, methyl ester
121-98-2
MCULE-7764530900
Methyl p-anisate, >=99% (capillary GC)
NCGC00256751-01
CAS-121-98-2
EINECS 204-513-2
MolPort-000-690-489
AQ-917/40232598
InChI=1/C9H10O3/c1-11-8-5-3-7(4-6-8)9(10)12-2/h3-6H,1-2H
IUPAC name
methyl 4-methoxybenzoate
SMILES
COC1=CC=C(C=C1)C(=O)OC
Inchi
InChI=1S/C9H10O3/c1-11-8-5-3-7(4-6-8)9(10)12-2/h3-6H,1-2H3
Formula
C
9
H
1
0
O
3
PubChem ID
8499
Molweight
166.176
LogP
1.82
Atoms
22
Bonds
22
H-bond Acceptor
2
H-bond Donor
0
Chemical Classification
Benzenoids
Esters
Ethers
mVOC Specific Details
MS-Links
MS-MS Spectrum 134024
MS-MS Spectrum 134022
MS-MS Spectrum 47953
MS-MS Spectrum 47954
MS-MS Spectrum 134023
MS-MS Spectrum 47952
Microorganisms emitting the compound
Kingdom
Species
Biological Function
Origin/Habitat
Reference
Bacteria
Chondromyces Crocatus
n/a
Respiratory clinical isolates (Canterbury Health Laboratories, Christchurch, New Zealand)
Schulz and Dickschat, 2007
Bacteria
Chondromyces Crocatus Cm C2
n/a
Respiratory clinical isolates (Canterbury Health Laboratories, Christchurch, New Zealand)
Dickschat et al., 2005_6
Bacteria
Chondromyces Crocatus Cm C5
n/a
Dickschat et al., 2005_6
Bacteria
Mycobacterium Tuberculosis
n/a
Respiratory clinical isolates (Canterbury Health Laboratories, Christchurch, New Zealand)
Syhre et al., 2008
Fungi
Piptoporus Betulinus
na
Sachsenwald near Hamburg
Rösecke et al., 2000
Fungi
Trametes Suaveolens
na
near Zachersmühle, Göppingen, southern Germany
Rösecke et al., 2000
Fungi
Lentinellus Cochleatus
Rapior et al. 2002
Method
Kingdom
Species
Growth Medium
Applied Method
Verification
Bacteria
Chondromyces Crocatus
Loewenstein-Jensen/Glycerol, sheep blood agar and BacT/Alerts MP
Solid phase micro-extraction (SPME), GC/MS-MS
Bacteria
Chondromyces Crocatus Cm C2
Loewenstein-Jensen/Glycerol, sheep blood agar and BacT/Alerts MP
Solid phase micro-extraction (SPME), GC/MS-MS
Bacteria
Chondromyces Crocatus Cm C5
Loewenstein-Jensen/Glycerol, sheep blood agar and BacT/Alerts MP
Solid phase micro-extraction (SPME), GC/MS-MS
Bacteria
Mycobacterium Tuberculosis
Loewenstein-Jensen/Glycerol, sheep blood agar and BacT/Alerts MP
Solid phase micro-extraction (SPME), GC/MS-MS
Fungi
Piptoporus Betulinus
na
GC/MS
No
Fungi
Trametes Suaveolens
na
GC/MS
No
Fungi
Lentinellus Cochleatus
hydro-destillation, solvent extraction, GC-MS
no
Methyl 2-aminobenzoate
Mass-Spectra
Compound Details
Synonymous names
Methylanthranilate
Methylester kyseliny anthranilove
o-methoxycarbonylaniline
o-Carbomethoxyaniline
Anthranilic acid methylester
methyl aminobenzoate
METHYL ANTHRANILATE
methyl antranilate
NATURAL METHYL ANTHRANILATE
VAMXMNNIEUEQDV-UHFFFAOYSA-N
2-Carbomethoxyaniline
NEROLI
Anthranilic acid methyl
Methyl o-aminobenzoate
Anthranilic acid methyl ester
ANTHRANILIC ACID:METHYL ESTER
O-methyl anthranilate
Nevoli oil
AC1L1REA
AC1Q5ZBB
Methyl 2-aminobenzoate
METHYL 2-ANTHRANILATE
METHYL-2-AMINOBENZOATE
Methylester kyseliny anthranilove [Czech]
o-Amino methyl benzoate
o-Aminobenzoic acid methyl ester
2-(Methoxycarbonyl)aniline
Anthranilic acid, methyl ester
Neroli oil, artifical
Neroli oil, artificial
AC1Q42HZ
Acetaminophen 100% Powder
Methyl anthranilate (natural)
2-Aminobenzoic acid methyl ester
methyl 2-amino-benzoate
Methyl ester of o-Aminobenzoic acid
KSC115A6D
o-Aminobenzoic acid, methyl ester
Natural Mandarin Pettigrain F.D.
NSC3109
PubChem13629
SCHEMBL57713
A0500
CTK0B5061
2-amino benzoic acid methyl ester
2-amino-benzoic acid methyl ester
2-Aminobenzoic acid, methyl ester
ACMC-209bu5
AS01236
BENZOIC ACID METHYL ESTER,2-AMINO
LS-775
RP21463
981I0C1E5W
Amino methyl benzoate, o-
C20634
CCRIS 1349
FEMA 2682
HSDB 1008
WLN: ZR BVO1
ZINC157525
BBL027653
CHEMBL1493986
DTXSID6025567
Jsp002075
NSC 3109
NSC-3109
OR025120
OR214658
OR214659
SBB059788
STK045541
ZB006711
CHEBI:73244
DSSTox_CID_5567
M-5862
Methyl 2-aminobenzoate, 99%
UNII-981I0C1E5W
AC-11600
AJ-15047
AK-41339
AN-23083
ANW-19611
CJ-01677
DSSTox_GSID_25567
KB-54722
LABOTEST-BB LTBB000479
SC-11429
ST2413278
TL8006109
TRA0074470
BB_SC-2799
DSSTox_RID_77832
MFCD00007710
ZINC00157525
AI3-01022
Benzoic acid, amino-, methyl ester
DB-042220
KB-228184
RTR-033354
ST45255311
TR-033354
AKOS000119222
Epa Pesticide Chemical Code 128725
I01-6584
W-108288
BRN 0606965
FEMA No. 2682
FT-0622414
Methyl anthranilate, natural, >=99%, FG
Methyl anthranilate, >=98%, FCC, FG
OTAVA-BB 1867348
Tox21_201657
Tox21_300347
134-20-3
F2141-0131
Benzoic acid, 2-amino-, methyl ester
Methyl 2-aminobenzoate, ReagentPlus(R), >=99%
MCULE-3500477192
NCGC00091409-01
NCGC00091409-02
NCGC00091409-03
NCGC00254347-01
NCGC00259206-01
CAS-134-20-3
EINECS 205-132-4
143202-08-8
Methyl 2-aminobenzoate, Vetec(TM) reagent grade, 98%
MolPort-000-004-891
Methyl anthranilate, natural (US), >=99%, FG
InChI=1/C8H9NO2/c1-11-8(10)6-4-2-3-5-7(6)9/h2-5H,9H2,1H
IUPAC name
methyl 2-aminobenzoate
SMILES
COC(=O)C1=CC=CC=C1N
Inchi
InChI=1S/C8H9NO2/c1-11-8(10)6-4-2-3-5-7(6)9/h2-5H,9H2,1H3
Formula
C
8
H
9
NO
2
PubChem ID
8635
Molweight
151.165
LogP
1.8
Atoms
20
Bonds
20
H-bond Acceptor
2
H-bond Donor
1
Chemical Classification
Benzenoids
Amines
Esters
nitrogen compounds
mVOC Specific Details
Volatilization
The Henry's Law constant for methyl anthranilate is estimated as 1.9X10-6 atm-cu m/mole(SRC) derived from its vapor pressure, 0.027 mm Hg(1), and water solubility, 2,850 mg/liter(2). This Henry's Law constant indicates that methyl anthranilate 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 16 days(SRC). The volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec)(3) is estimated as 178 days(SRC). Methyl anthranilate's estimated Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). Methyl anthranilate is not expected to volatilize from dry soil surfaces(SRC) based upon its vapor pressure(1).
Literature:
(1) Perry RH, Green D; Perry's Chemical Handbook. Physical and Chemical data. NY, NY: McGraw-Hill 6th ed (1984) (2) Beilstein Handbook of Organic Chemistry; 4th ed, EIV, 14: 1008 (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 methyl anthranilate is estimated as 250(SRC), using a log Kow of 1.88(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that methyl anthranilate is expected to have moderate mobility in soil(SRC).
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. 42 (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
2.71X10-2 mm Hg @ 25 deg C /Extrapolated/
Perry RH, Green D; Perry's Chemical Handbook. Physical and Chemical data. NY, NY: McGraw-Hill 6th ed (1984)
MS-Links
MS-MS Spectrum 174566
MS-MS Spectrum 107562
MS-MS Spectrum 174565
MS-MS Spectrum 107564
MS-MS Spectrum 174564
MS-MS Spectrum 107563
Microorganisms emitting the compound
Kingdom
Species
Biological Function
Origin/Habitat
Reference
Bacteria
Chondromyces Crocatus
n/a
Schulz and Dickschat, 2007
Bacteria
Chondromyces Crocatus Cm C5
n/a
Schulz et al., 2004
Method
Kingdom
Species
Growth Medium
Applied Method
Verification
Bacteria
Chondromyces Crocatus
n/a
n/a
Bacteria
Chondromyces Crocatus Cm C5
n/a
n/a
1,4-dimethoxybenzene
Mass-Spectra
Compound Details
Synonymous names
Dimethylether hydrochinonu
Dimethylhydroquinone ether
Dimethyl hydroquinone
Dimethylhydroquinone; Hydroquinone dimethyl ether
Dimethyl ether hydroquinone
HYDROQUINONE DIMETHYL ETHER
OHBQPCCCRFSCAX-UHFFFAOYSA-N
p-Dimethoxybenzene
p-Methoxyanisole
4-Methoxyanisole
Quinol dimethyl ether
Hydroquinone, dimethyl ether
Methyl p-methoxyphenyl ether
p-dimethoxy benzene
AC1Q4FES
Dimethylether hydrochinonu [Czech]
Methyl 4-methoxyphenyl ether
1,4-Dimethoxybenzene
AC1L1S4V
1,4-Dimethoxybenzol
SCHEMBL8489
4-Methoxyphenol, methyl ether
K896
KSC175M9L
1,4-Dimethoxybenzene, analytical standard
ACMC-1C1E3
NSC7483
USAF AN-9
1,4-dimethoxy benzene
1,4-dimethoxy-benzene
24WC6T6X0G
4-Methoxyanisole;Anisole, p-methoxy
BDBM36302
Benzene, p-dimethoxy-
BENZENE,1,4-DIMETHOXY
CTK0H5695
D0629
T7424
1,4-dimethoxy-benzen
Anisole, p-methoxy-
AS06962
LS-878
RP20443
STR02500
CCRIS 5920
HMS2270C23
HSDB 4259
UNII-24WC6T6X0G
ZINC388747
AK109309
BBL003611
CHEMBL1668604
DTXSID0022014
Jsp002876
NSC 7483
NSC-7483
OR034548
SBB060067
STK065405
ZB011683
2-Benzimidazolinone,3-bis(hydroxymethyl)-
Benzene,1,4-dimethoxy-
DSSTox_CID_2014
Hydroquinone dimethyl ether (1,4-Dimethoxybenzene)
USAF uctl-1791
AB1003116
AJ-20759
AN-23314
ANW-21298
DSSTox_GSID_22014
KB-10592
SCHEMBL12015220
ST2403009
TRA0083185
WLN: 1OR DO1
DSSTox_RID_76460
MFCD00008401
ZINC00388747
AI3-24139
DB-013768
RTR-033046
ST51046314
TL80073944
TR-033046
AKOS000119956
Benzene, 1,4-dimethoxy-
I14-7639
W-108072
Z53833835
FEMA No. 2386
FT-0606887
MLS002454408
SMR001252207
2-Benzimidazolinone, 1,3-bis(hydroxymethyl)
Tox21_201333
Tox21_302782
150-78-7
F1908-0181
MCULE-5232933383
NCGC00091220-01
NCGC00091220-02
NCGC00091220-03
NCGC00256564-01
NCGC00258885-01
WLN: T56 BNVNJ B1Q D1Q
1,4-Dimethoxybenzene, 99%, FG
CAS-150-78-7
EINECS 205-771-9
1,4-Dimethoxybenzene, ReagentPlus(R), 99%
MolPort-001-768-565
1,4-Dimethoxybenzene, Vetec(TM) reagent grade, 98%
HYDROQUINONE DIMETHYL ETHER (SEE ALSO: HYDROQUINONE MONOMETHYL ETHER (CAS 150-76-5))
InChI=1/C8H10O2/c1-9-7-3-5-8(10-2)6-4-7/h3-6H,1-2H
IUPAC name
1,4-dimethoxybenzene
SMILES
COC1=CC=C(C=C1)OC
Inchi
InChI=1S/C8H10O2/c1-9-7-3-5-8(10-2)6-4-7/h3-6H,1-2H3
Formula
C
8
H
1
0
O
2
PubChem ID
9016
Molweight
138.166
LogP
1.66
Atoms
20
Bonds
20
H-bond Acceptor
2
H-bond Donor
0
Chemical Classification
Benzenoids
Ethers
mVOC Specific Details
Volatilization
The Henry's Law constant for hydroquinone dimethyl ether is estimated as 3.5X10-3 atm-cu m/mole(1,SRC). This value indicates that hydroquinone dimethyl ether may volatilize 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) is estimated as approximately 4 hours(2,SRC). The volatilization half-life from a model lake (1 m deep) is estimated as approximately 5 days(2,SRC).
Literature:
(1) Meylan W, Howard PH; Environ Toxicol Chem 10: 1283-93 (1991) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods Washington, DC: Amer Chem Soc p. 15-1 to 15-29 (1990)
Soil Adsorption
Based on an experimental log Kow of 2.03(1), the Koc of hydroquinone dimethyl ether is estimated as approximately 300 using a regression-derived equation(2,SRC). According to a suggested classification scheme(3), this estimated Koc value suggests that hydroquinone dimethyl ether will have moderate mobility in soil(SRC).
Literature:
(1) Hansch C et al; Exploring QSAR: Hydrophobic, Electronic, and Steric Constants. ACS Profess Ref Book, 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)
Vapor Pressure
Pressure
Reference
Vapor pressure: 8.7X10-2 mm Hg at 25 deg C(est)
Lyman WJ; p 31 in Environmental Exposure From Chemicals Vol I, Neely WB, Blau GE(eds), Boca Raton, FL: CRC Press, p 31 (1985)
MS-Links
MS-MS Spectrum 87738
MS-MS Spectrum 87739
MS-MS Spectrum 150303
MS-MS Spectrum 150304
MS-MS Spectrum 150305
MS-MS Spectrum 87740
Microorganisms emitting the compound
Kingdom
Species
Biological Function
Origin/Habitat
Reference
Bacteria
Chondromyces Crocatus
n/a
Schulz and Dickschat, 2007
Fungi
Tuber Brumale
Fortywoodland of the Basilicata region
Mauriello et al., 2004
Bacteria
Chondromyces Crocatus Cm C2
n/a
Schulz et al., 2004
Bacteria
Chondromyces Crocatus Cm C5
n/a
Schulz et al., 2004
Method
Kingdom
Species
Growth Medium
Applied Method
Verification
Bacteria
Chondromyces Crocatus
n/a
n/a
Fungi
Tuber Brumale
microextraction–gas chromatography–mass spectrometry analysis (SPME–GC–MS)
No
Bacteria
Chondromyces Crocatus Cm C2
n/a
n/a
Bacteria
Chondromyces Crocatus Cm C5
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
2-methoxy-3-methylpyrazine
Mass-Spectra
Compound Details
Synonymous names
VKJIAEQRKBQLLA-UHFFFAOYSA-
VKJIAEQRKBQLLA-UHFFFAOYSA-N
almond pyrazine
chocolate pyrazine A
AC1L2AWW
2-Methoxyl-3-methylpyrazine
PubChem9109
2-Methyl-3-methoxypyrazine
KSC491G2L
3-Methoxy-2-methylpyrazine
2-METHOXY-3-METHYLPYRAZINE
X5872
M0810
CTK3J1325
SCHEMBL422296
NE10427
CHEMBL329881
ACMC-209h2s
UNII-5EL6DY801U component VKJIAEQRKBQLLA-UHFFFAOYSA-N
VP40052
04O7CN9Q85
2-Methoxy-3-methyl-pyrazine
2-methoxy-3-methyl pyrazine
ZINC405269
QC-6823
HE331677
UNII-457UQ35J2T component VKJIAEQRKBQLLA-UHFFFAOYSA-N
ZB013623
Jsp005456
HE000424
AM100621
A836123
UNII-04O7CN9Q85
A819467
TRA0059664
AC-16642
CJ-04063
ANW-26402
AJ-22444
AK-29085
AN-20175
KB-68919
MFCD00006127
ACN-S003351
Pyrazine, 2-methyl-3-methoxy
ZINC00405269
TR-012566
ST50411503
DB-003285
ST24028064
RTR-012566
AKOS015852303
W-104912
I14-1070
I14-0725
Q-100359
2-Methoxy-3-methylpyrazine, 99%
FT-0612784
FT-0657329
FT-0689449
Pyrazine, 2-methoxy-3-methyl-
I14-56159
2847-30-5
MCULE-1881794975
EINECS 220-651-6
EINECS 269-881-9
68378-13-2
2-METHOXY-3(5/6)-METHYL PYRAZINE
PYRAZINE,2-METHOXY-3(OR 5)-METHYL-
MolPort-003-894-598
2-Methoxy-3-methylpyrazine, >=99%, FCC, FG
Pyrazine, 2-methoxy-3(or 5)-methyl-
2- (5 or 6)-Methoxy-3-methylpyrazine (mixture of isomers)
InChI=1/C6H8N2O/c1-5-6(9-2)8-4-3-7-5/h3-4H,1-2H3
IUPAC name
2-methoxy-3-methylpyrazine
SMILES
CC1=NC=CN=C1OC
Inchi
InChI=1S/C6H8N2O/c1-5-6(9-2)8-4-3-7-5/h3-4H,1-2H3
Formula
C
6
H
8
N
2
O
PubChem ID
17898
Molweight
124.143
LogP
0.11
Atoms
17
Bonds
17
H-bond Acceptor
3
H-bond Donor
0
Chemical Classification
Pyrazines
nitrogen containing compounds
ethers
mVOC Specific Details
MS-Links
MS-MS Spectrum 102681
MS-MS Spectrum 168547
MS-MS Spectrum 102682
MS-MS Spectrum 102683
MS-MS Spectrum 168546
MS-MS Spectrum 168548
Microorganisms emitting the compound
Kingdom
Species
Biological Function
Origin/Habitat
Reference
Bacteria
Chondromyces Crocatus Cm C2
n/a
Dickschat et al., 2005_6
Bacteria
Chondromyces Crocatus Cm C5
n/a
soil samples with decaying plant material collected on the island of Madeira, Portugal and near Iguaçu, Brazil
Schulz et al., 2004
Bacteria
Chondromyces Crocatus Cm C5 And Chondromyces Crocatus Cm C2
soil samples with decaying plant material collected on the island of Madeira, Portugal and near Iguaçu, Brazil
Schulz et al., 2004
Bacteria
Chondromyces Crocatus Cm C2
n/a
Schulz et al., 2004
Bacteria
Chondromyces Crocatus Cm C5
n/a
Schulz et al., 2004
Method
Kingdom
Species
Growth Medium
Applied Method
Verification
Bacteria
Chondromyces Crocatus Cm C2
n/a
n/a
Bacteria
Chondromyces Crocatus Cm C5
malt extract
CLSA headspace/ GC-ms
Bacteria
Chondromyces Crocatus Cm C5 And Chondromyces Crocatus Cm C2
malt extract
CLSA headspace/ GC-ms
Bacteria
Chondromyces Crocatus Cm C5
n/a
n/a
2,5-dimethylpyrazine
Mass-Spectra
Compound Details
Synonymous names
LCZUOKDVTBMCMX-UHFFFAOYSA-N
2,5-Dimethylparadiazine
AC1L1L8P
25R
2.5-dimethylpyrazine
2,5-DIMETHYLPYRAZINE
PubChem8608
2,5-Dimethylpiazine
V99Y0MUY1Q
U038
KSC174O4P
ZINC3182
2,5-Dimethylpyrazine, analytical standard
UNII-V99Y0MUY1Q
SCHEMBL82304
CHEMBL94709
CTK0H4747
D2171
PYRAZINE,2,5-DIMETHYL
D1526
2,5-Dimethyl pyrazine
2,5-Dimethyl-pyrazine
RP18895
RL01064
NSC49139
CCRIS 2929
HE141986
HE019470
SY011379
LS-2694
DTXSID6047652
ZB000534
SBB058647
BC651592
A805045
M-6330
CHEBI:89762
SC-47137
ST2409163
NSC 49139
2,5-Dimethylpyrazine (natural)
NSC-49139
AJ-08168
AK-33017
TL8006998
AN-22913
ANW-41979
BR-33017
AC-10703
CJ-00091
ZINC00003182
MFCD00006147
RTC-020270
AI3-60303
DB-003236
2,5-dimethylpyrazine and 2,6-dimethylpyrazine
TC-020270
KB-225969
ST45024376
2,5-Dimethylpyrazine, 98%
Pyrazine, 2,5-dimethyl-
AKOS003368403
Q-100107
I14-0729
FT-0610477
FEMA No. 3272
123-32-0
F0001-0364
2,5(2,6)-dimethylpyrazine mixture
WLN: T6N DNJ B1 E1
2,5-Dimethyl-1,4-diazine
NCGC00184236-02
NCGC00184236-01
MCULE-2763393473
2,5-Dimethylpyrazine, >=98%, FG
EINECS 204-618-3
2,5 and 2,6-dimethyl pyrazine
MolPort-001-769-724
2,5-Dimethyl Pyrazine; 2,5-Dimethyl-1,4-diazine
InChI=1/C6H8N2/c1-5-3-8-6(2)4-7-5/h3-4H,1-2H
IUPAC name
2,5-dimethylpyrazine
SMILES
CC1=CN=C(C=N1)C
Inchi
InChI=1S/C6H8N2/c1-5-3-8-6(2)4-7-5/h3-4H,1-2H3
Formula
C
6
H
8
N
2
PubChem ID
31252
Molweight
108.144
LogP
-0.2
Atoms
16
Bonds
16
H-bond Acceptor
2
H-bond Donor
0
Chemical Classification
Pyrazines
nitrogen compounds
heterocyclic compounds
mVOC Specific Details
MS-Links
MS-MS Spectrum 9573
MS-MS Spectrum 9572
MS-MS Spectrum 226866
MS-MS Spectrum 9574
MS-MS Spectrum 16245
MS-MS Spectrum 16244
MS-MS Spectrum 16246
1D-NMR-Links
1D NMR Spectrum 4568
1D NMR Spectrum 4449
Microorganisms emitting the compound
Kingdom
Species
Biological Function
Origin/Habitat
Reference
Bacteria
Alcaligenes Faecalis
n/a
Zou et al., 2007
Bacteria
Arthrobacter Nitroguajacolius
n/a
Zou et al., 2007
Bacteria
Bacillus Spp.
n/a
Zou et al., 2007
Bacteria
Lysobacter Gummosus
n/a
Zou et al., 2007
Bacteria
Sporosarcina Ginsengisoli
n/a
Zou et al., 2007
Bacteria
Stenotrophomonas Maltophilia
n/a
Zou et al., 2007
Bacteria
Arthrobacter Agilis UMCV2
na
rhizosphere of maize plants
Velázquez-Becerra et al.,2011
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
Chondromyces Crocatus Cm C5
n/a
Schulz et al., 2004
Bacteria
Citrobacter Freundii
American Type Culture Collection
Robacker and Bartelt 1997
Bacteria
Cytophaga-Flavobacteria-Bacteroides Group
It is involved in fruit fly attraction to bacteria.
Schulz and Dickschat, 2007
Bacteria
Cytophaga-Flavobacterium-Bacteroides Group Strain ARK 10223
n/a
Dickschat et al., 2005_3
Bacteria
Cytophaga-Flavobacterium-Bacteroides Group Strain ARK 10044
n/a
Dickschat et al., 2005_3
Bacteria
Cytophaga-Flavobacterium-Bacteroides Group Strain ARK 10063
n/a
Dickschat et al., 2005_3
Bacteria
Cytophaga-Flavobacterium-Bacteroides Group Strain ARK 10141
n/a
Dickschat et al., 2005_3
Bacteria
Cytophaga-Flavobacterium-Bacteroides Group Strain ARK 10146
n/a
Dickschat et al., 2005_3
Bacteria
Cytophaga-Flavobacterium-Bacteroides Group Strain ARK 10267
n/a
Dickschat et al., 2005_3
Bacteria
Enterobacter Agglomerans
Robacker and Lauzon 2002
Bacteria
Klebsiella Pneumoniae
American Type Culture Collection
Robacker and Bartelt 1997
Bacteria
Octadecabacter Sp. ARK10255b
n/a
Dickschat et al., 2005_3
Bacteria
Pseudomonas Aeruginosa PA01
na
na
Briard et al., 2016
Bacteria
Pseudomonas Chlororaphis R47
na
rhizosphere of field-grown potato plants
Hunziker et al., 2015
Bacteria
Pseudomonas Fluorescens R76
na
rhizosphere of field-grown potato plants
Hunziker et al., 2015
Bacteria
Pseudomonas Frederiksbergensis S04
na
phyllosphere of field-grown potato plants
Hunziker et al., 2015
Bacteria
Pseudomonas Frederiksbergensis S24
na
phyllosphere of field-grown potato plants
Hunziker et al., 2015
Bacteria
Pseudomonas Jessenii S34
na
phyllosphere of field-grown potato plants
Hunziker et al., 2015
Bacteria
Pseudomonas Syringae S22
na
phyllosphere of field-grown potato plants
Hunziker et al., 2015
Bacteria
Pseudomonas Veronii R02
na
rhizosphere 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
Serratia Spp. B2675
n/a
Bruce et al., 2004
Bacteria
Serratia Spp. B675
n/a
Bruce et al., 2004
Bacteria
Staphylococcus Aureus
Robacker and Flath 1995
Bacteria
Staphylococcus Sciuri
na
from the gut flora of pea aphid Acyrthosiphon pisum honeydew
Leroy et al., 2011
Bacteria
Xanthomonas Campestris Pv. Vesicatoria 85-10
n/a
Weise et al., 2012
Fungi
Aspergillus Sp.
Dickschat 2023
Fungi
Fusarium Sp.
Dickschat 2018
Fungi
Pleurotus Cystidiosus
na
na
Usami et al., 2014
Fungi
Saccharomyces Cerevisiae Y1001
n/a
Bruce et al., 2004
Bacteria
Pseudomonas Putida BP25
na
black pepper root
Sheoran et al., 2015
Bacteria
Pseudomonas Putida BP25R
positive influence of the plant root growth and protection against soil-borne pathogens
Sheoran et al., 2015
Method
Kingdom
Species
Growth Medium
Applied Method
Verification
Bacteria
Alcaligenes Faecalis
n/a
n/a
Bacteria
Arthrobacter Nitroguajacolius
n/a
n/a
Bacteria
Bacillus Spp.
n/a
n/a
Bacteria
Lysobacter Gummosus
n/a
n/a
Bacteria
Sporosarcina Ginsengisoli
n/a
n/a
Bacteria
Stenotrophomonas Maltophilia
n/a
n/a
Bacteria
Arthrobacter Agilis UMCV2
NA medium
SPME-GC/MS
No
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
Chondromyces Crocatus Cm C5
n/a
n/a
Bacteria
Citrobacter Freundii
tryptic soy broth
SPME, GC-MS
yes
Bacteria
Cytophaga-Flavobacteria-Bacteroides Group
n/a
n/a
Bacteria
Cytophaga-Flavobacterium-Bacteroides Group Strain ARK 10223
n/a
n/a
Bacteria
Cytophaga-Flavobacterium-Bacteroides Group Strain ARK 10044
n/a
n/a
Bacteria
Cytophaga-Flavobacterium-Bacteroides Group Strain ARK 10063
n/a
n/a
Bacteria
Cytophaga-Flavobacterium-Bacteroides Group Strain ARK 10141
n/a
n/a
Bacteria
Cytophaga-Flavobacterium-Bacteroides Group Strain ARK 10146
n/a
n/a
Bacteria
Cytophaga-Flavobacterium-Bacteroides Group Strain ARK 10267
n/a
n/a
Bacteria
Enterobacter Agglomerans
no
Bacteria
Klebsiella Pneumoniae
tryptic soy broth
SPME, GC-MS
yes
Bacteria
Octadecabacter Sp. ARK10255b
n/a
n/a
Bacteria
Pseudomonas Aeruginosa PA01
minimal medium/ Brian medium
SPME-GC/MS
No
Bacteria
Pseudomonas Chlororaphis R47
LB medium
GC/MS
Yes
Bacteria
Pseudomonas Fluorescens R76
LB medium
GC/MS
Yes
Bacteria
Pseudomonas Frederiksbergensis S04
LB medium
GC/MS
Yes
Bacteria
Pseudomonas Frederiksbergensis S24
LB medium
GC/MS
Yes
Bacteria
Pseudomonas Jessenii S34
LB medium
GC/MS
Yes
Bacteria
Pseudomonas Syringae S22
LB medium
GC/MS
Yes
Bacteria
Pseudomonas Veronii R02
LB medium
GC/MS
Yes
Bacteria
Pseudomonas Vranovensis R01
LB medium
GC/MS
Yes
Bacteria
Serratia Spp. B2675
n/a
n/a
Bacteria
Serratia Spp. B675
n/a
n/a
Bacteria
Staphylococcus Aureus
no
Bacteria
Staphylococcus Sciuri
875 liquid medium
SPME-GC/MS
Bacteria
Xanthomonas Campestris Pv. Vesicatoria 85-10
NBII
Closed airflow-system/GC-MS and PTR-MS
Fungi
Aspergillus Sp.
no
Fungi
Fusarium Sp.
no
Fungi
Pleurotus Cystidiosus
na
GC/MS, GC-O, AEDA
No
Fungi
Saccharomyces Cerevisiae Y1001
n/a
n/a
Bacteria
Pseudomonas Putida BP25
Luria Bertani Agar
Headspace GC/MS
No
Bacteria
Pseudomonas Putida BP25R
TSB
Propak Q adsorbent trap/GC-MS
Nonanal
Mass-Spectra
Compound Details
Synonymous names
Pelargonaldehyde
Nonylaldehyde
Nonanaldehyde
Nonaldehyde
Pelargonic aldehyde
GYHFUZHODSMOHU-UHFFFAOYSA-N
Nonanoic aldehyde
n-Nonylaldehyde
Nonylic aldehyde
Nonoic aldehyde
NONANAL
n-Nonaldehyde
Nonyl aldehyde
n-Nonanal
Nonanal, analytical standard
AC1Q2VXK
1-Nonaldehyde
n-NONYL ALDEHYDE
Aldehyde C9
1-Nonanal
1-Nonyl aldehyde
AC1L1LC8
2L2WBY9K6T
NONYL ALDEHYDE,N-
ACMC-1BPU8
C-9 aldehyde
Aldehyde C-9
2984AD
NSC5518
UNII-2L2WBY9K6T
SCHEMBL22860
WLN: VH8
Nonanal, 95%
QSPL 015
CTK0H8261
CCRIS 664
N0296
C9-11-Aldehydes
Nonyl aldehyde, n-
LS-694
C9-11 Aldehydes
n-Nonan-1-al
HSDB 7229
NSC 5518
NSC-5518
SBB059872
SCHEMBL8876408
LP109307
CHEMBL2228376
DTXSID9021639
ZINC1686990
NCI-C61018
C-4492
CHEBI:84268
DSSTox_CID_1639
TRA0004138
KB-58723
AN-43522
ANW-18196
DSSTox_GSID_21639
MFCD00007030
DSSTox_RID_76253
Nonanal, >=95%, FCC
LMFA06000040
ST51046137
TR-003756
DB-041769
AI3-04859
RTR-003756
J-005053
AKOS009158987
FEMA No. 2782
FT-0631724
BRN 1236701
I14-13650
Tox21_303603
Nonanal, natural, 97%, FG
124-19-6
NCGC00257442-01
EINECS 278-296-8
CAS-124-19-6
EINECS 204-688-5
918959-88-3
MolPort-001-783-881
4-01-00-03352 (Beilstein Handbook Reference)
IUPAC name
nonanal
SMILES
CCCCCCCCC=O
Inchi
InChI=1S/C9H18O/c1-2-3-4-5-6-7-8-9-10/h9H,2-8H2,1H3
Formula
C
9
H
1
8
O
PubChem ID
31289
Molweight
142.242
LogP
2.99
Atoms
28
Bonds
27
H-bond Acceptor
1
H-bond Donor
0
Chemical Classification
Aldehydes
mVOC Specific Details
Volatilization
The Henry's Law constant for nonanal is 7.34X10-4 atm-cu m/mole(1). This Henry's Law constant indicates that nonanal 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 2 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 5 days(SRC). Nonanal's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). Nonanal is not expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 0.37 mm Hg(3) and the detectable odor.
Literature:
(1) Buttery RG et al; J Agric Food Chem 17: 385-9 (1969) (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
Using a structure estimation method based on molecular connectivity indices(1), the Koc of nonanal can be estimated to be 40(SRC). According to a classification scheme(2), this estimated Koc value suggests that nonanal is expected to have very high mobility in soil.
Literature:
(1) US EPA; Estimation Program Interface (EPI) Suite. Ver. 4.1. Nov, 2012. Available from, as of May 22, 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
3.7X10-1 mm Hg at 25 deg C /Extrapolated/
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 107884
MS-MS Spectrum 174974
MS-MS Spectrum 107885
MS-MS Spectrum 174972
MS-MS Spectrum 107883
MS-MS Spectrum 174973
1D-NMR-Links
1D NMR Spectrum 3497 - JEOL 400 MHz 1H NMR
1D NMR Spectrum 3639 - Varian 25.16 MHz 13C NMR
Microorganisms emitting the compound
Kingdom
Species
Biological Function
Origin/Habitat
Reference
Fungi
Ganoderma Lucidum
na
saprophytic on deciduous trees
Ziegenbein et al., 2006
Fungi
Puccinia Graminis Var. Tritici
Probably an active stimulator of germinatinon of uredospores of Puccinia graminis.
Stotzky and Schenk, 1976
Fungi
Spongiporus Leucomallellus
na
saprophytic mostly on wet, old pines
Ziegenbein et al., 2006
Bacteria
Bacillus Pumilus ES4
promotion of performance of Chlorella sorokiniana Shih
Amavizca et al. 2017
Bacteria
Biofilms A (Rivularia Sp./Calothrix Parietina Community)
n/a
Hoeckelmann et al., 2004
Bacteria
Calothrix Parietina PCC 6303
n/a
Hoeckelmann et al., 2004
Bacteria
Calothrix Sp.
n/a
Hoeckelmann et al., 2004
Bacteria
Carnobacterium Divergens 9P
n/a
Ercolini et al., 2009
Bacteria
Chondromyces Crocatus
Active against the phytopathogenic fungus Sclerotinia sclerotiorum
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
Collimonas Pratensis TER91
na
rhizosphere of Marram grass in sandy dune soils, Netherlands
Garbeva et al., 2014
Bacteria
Lactobacillus Paracasei CIRM849
na
Majorero cheese
PogaÄić et al., 2016
Bacteria
Paenibacillus Sp. P4
na
rhizosphere of Marram grass in sandy dune soils, Netherlands
Garbeva et al., 2014
Bacteria
Pedobacter Sp. V48
na
rhizosphere of Marram grass in sandy dune soils, Netherlands
Garbeva et al., 2014
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 Aurantiaca
n/a
Fernando et al., 2005
Bacteria
Pseudomonas Chlororaphis
n/a
Fernando et al., 2005
Bacteria
Pseudomonas Corrugate
n/a
Fernando et al., 2005
Bacteria
Pseudomonas Fluorescens
n/a
Fernando et al., 2005
Bacteria
Pseudomonas Fragi 25P
n/a
Ercolini et al., 2009
Bacteria
Rivularia Sp.
n/a
Hoeckelmann et al., 2004
Bacteria
Serratia Plymuthica PRI-2C
na
maize rhizosphere, Netherlands
Garbeva et al., 2014
Bacteria
Tolypothrix Distorta
n/a
Hoeckelmann et al., 2004
Fungi
Ascocoryne Sarcoides NRRL 50072
n/a
Mallette et al. 2012
Fungi
Fusarium Graminearum 15AcDON
n/a
Busko et al., 2014
Fungi
Fusarium Graminearum 15AcDON 1001ta
n/a
Busko et al., 2014
Fungi
Fusarium Graminearum 15AcDON ZFR 29
n/a
Busko et al., 2014
Fungi
Fusarium Graminearum 15AcDON_4
n/a
Busko et al., 2014
Fungi
Fusarium Graminearum 15AcDON_5
n/a
Busko et al., 2014
Fungi
Fusarium Graminearum 15AcDON_6
n/a
Busko et al., 2014
Fungi
Fusarium Graminearum 15AcDON_7
n/a
Busko et al., 2014
Fungi
Fusarium Graminearum 15AcDON_8
n/a
Busko et al., 2014
Fungi
Fusarium Graminearum 15AcDON_9
n/a
Busko et al., 2014
Fungi
Fusarium Graminearum 3AcDON 1002t
n/a
Busko et al., 2014
Fungi
Fusarium Graminearum 3AcDON 11791
n/a
Busko et al., 2014
Fungi
Fusarium Graminearum 3AcDON 1509
n/a
Busko et al., 2014
Fungi
Fusarium Graminearum 3AcDON 8046
n/a
Busko et al., 2014
Fungi
Fusarium Graminearum 3AcDON NRRL38369
n/a
Busko et al., 2014
Fungi
Fusarium Graminearum 3AcDON NRRL6394
n/a
Busko et al., 2014
Fungi
Fusarium Graminearum 3AcDON ZFR 15
n/a
Busko et al., 2014
Fungi
Fusarium Graminearum 3AcDON ZFR 37
n/a
Busko et al., 2014
Fungi
Fusarium Graminearum 3AcDON ZFR 51
n/a
Busko et al., 2014
Fungi
Fusarium Graminearum NIV
n/a
Busko et al., 2014
Fungi
Fusarium Graminearum NIV 357
n/a
Busko et al., 2014
Fungi
Fusarium Graminearum NIV ZFR 119
n/a
Busko et al., 2014
Fungi
Fusarium Graminearum NIV ZFR 23
n/a
Busko et al., 2014
Fungi
Fusarium Graminearum NIV ZFR 48
n/a
Busko et al., 2014
Fungi
Fusarium Graminearum NIV_5
n/a
Busko et al., 2014
Fungi
Fusarium Graminearum NIV_6
n/a
Busko et al., 2014
Fungi
Fusarium Graminearum NIV_7
n/a
Busko et al., 2014
Fungi
Fusarium Graminearum NIV_8
n/a
Busko et al., 2014
Fungi
Penicillium Paneum (Conidia)
n/a
Chitarra et al., 2004
Fungi
Pleurotus Eryngii Var. Tuoliensis
na
na
Usami et al., 2014
Fungi
Trichodema Viride
n/a
Wheatley et al., 1997
Fungi
Trichoderma Viride
Hung et al., 2013
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
Method
Kingdom
Species
Growth Medium
Applied Method
Verification
Fungi
Ganoderma Lucidum
na
GC/MS
No
Fungi
Puccinia Graminis Var. Tritici
n/a
n/a
Fungi
Spongiporus Leucomallellus
na
GC/MS
No
Bacteria
Bacillus Pumilus ES4
TSA
SPME-GC
no
Bacteria
Biofilms A (Rivularia Sp./Calothrix Parietina Community)
n/a
n/a
Bacteria
Calothrix Parietina PCC 6303
n/a
n/a
Bacteria
Calothrix Sp.
n/a
n/a
Bacteria
Carnobacterium Divergens 9P
n/a
n/a
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
Collimonas Pratensis TER91
sand containing artificial root exudates
GC/MS
No
Bacteria
Lactobacillus Paracasei CIRM849
curd-based broth medium
GC/MS
Yes
Bacteria
Paenibacillus Sp. P4
sand containing artificial root exudates
GC/MS
No
Bacteria
Pedobacter Sp. V48
sand containing artificial root exudates
GC/MS
No
Bacteria
Phormidium Sp.
n/a
n/a
Bacteria
Plectonema Notatum
n/a
n/a
Bacteria
Plectonema Sp.
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 Fragi 25P
n/a
n/a
Bacteria
Rivularia Sp.
n/a
n/a
Bacteria
Serratia Plymuthica PRI-2C
sand containing artificial root exudates
GC/MS
No
Bacteria
Tolypothrix Distorta
n/a
n/a
Fungi
Ascocoryne Sarcoides NRRL 50072
Minimal medium
PTR-MS and SPME GC-MS
Fungi
Fusarium Graminearum 15AcDON
yeast extract sucrose agar
SPME/GC-MS
Fungi
Fusarium Graminearum 15AcDON 1001ta
yeast extract sucrose agar
SPME/GC-MS
Fungi
Fusarium Graminearum 15AcDON ZFR 29
yeast extract sucrose agar
SPME/GC-MS
Fungi
Fusarium Graminearum 15AcDON_4
yeast extract sucrose agar
SPME/GC-MS
Fungi
Fusarium Graminearum 15AcDON_5
yeast extract sucrose agar
SPME/GC-MS
Fungi
Fusarium Graminearum 15AcDON_6
yeast extract sucrose agar
SPME/GC-MS
Fungi
Fusarium Graminearum 15AcDON_7
yeast extract sucrose agar
SPME/GC-MS
Fungi
Fusarium Graminearum 15AcDON_8
yeast extract sucrose agar
SPME/GC-MS
Fungi
Fusarium Graminearum 15AcDON_9
yeast extract sucrose agar
SPME/GC-MS
Fungi
Fusarium Graminearum 3AcDON 1002t
yeast extract sucrose agar
SPME/GC-MS
Fungi
Fusarium Graminearum 3AcDON 11791
yeast extract sucrose agar
SPME/GC-MS
Fungi
Fusarium Graminearum 3AcDON 1509
yeast extract sucrose agar
SPME/GC-MS
Fungi
Fusarium Graminearum 3AcDON 8046
yeast extract sucrose agar
SPME/GC-MS
Fungi
Fusarium Graminearum 3AcDON NRRL38369
yeast extract sucrose agar
SPME/GC-MS
Fungi
Fusarium Graminearum 3AcDON NRRL6394
yeast extract sucrose agar
SPME/GC-MS
Fungi
Fusarium Graminearum 3AcDON ZFR 15
yeast extract sucrose agar
SPME/GC-MS
Fungi
Fusarium Graminearum 3AcDON ZFR 37
yeast extract sucrose agar
SPME/GC-MS
Fungi
Fusarium Graminearum 3AcDON ZFR 51
yeast extract sucrose agar
SPME/GC-MS
Fungi
Fusarium Graminearum NIV
yeast extract sucrose agar
SPME/GC-MS
Fungi
Fusarium Graminearum NIV 357
yeast extract sucrose agar
SPME/GC-MS
Fungi
Fusarium Graminearum NIV ZFR 119
yeast extract sucrose agar
SPME/GC-MS
Fungi
Fusarium Graminearum NIV ZFR 23
yeast extract sucrose agar
SPME/GC-MS
Fungi
Fusarium Graminearum NIV ZFR 48
yeast extract sucrose agar
SPME/GC-MS
Fungi
Fusarium Graminearum NIV_5
yeast extract sucrose agar
SPME/GC-MS
Fungi
Fusarium Graminearum NIV_6
yeast extract sucrose agar
SPME/GC-MS
Fungi
Fusarium Graminearum NIV_7
yeast extract sucrose agar
SPME/GC-MS
Fungi
Fusarium Graminearum NIV_8
yeast extract sucrose agar
SPME/GC-MS
Fungi
Penicillium Paneum (Conidia)
Malt extract medium
Headspace analysis using a Fisons Instruments autosampler HS 800 (Interscience, Breda, The Netherlands) GC/MS.
Fungi
Pleurotus Eryngii Var. Tuoliensis
na
GC/MS, GC-O, AEDA
No
Fungi
Trichodema Viride
Low medium
GC/MS
Fungi
Trichoderma Viride
Malt extract agar
Headspace volatiles collected with colomn/TD-GC-MS
Yes
Fungi
Tuber Aestivum
n/a
Headspace solid-phase microextraction (HS-SPME) combined with GC-MS
Fungi
Tuber Melanosporum
n/a
Headspace solid-phase microextraction (HS-SPME) combined with GC-MS
2-methoxy-3-propan-2-ylpyrazine
Mass-Spectra
Compound Details
Synonymous names
Isopropylmethoxypyrazine
Isopropyl methylpyrazine
NTOPKICPEQUPPH-UHFFFAOYSA-
NTOPKICPEQUPPH-UHFFFAOYSA-N
bean pyrazine
IPZ
ACMC-1CRZG
1qy2
3-isopropyl-2-methoxypyrazine
AC1L1P2W
2-Methoxy-3-isopropylpyrazine
2-ISOPROPYL-3-METHOXYPYRAZINE
PubChem8619
KSC495G2B
L292
CHEMBL96852
2133AB
2-Methoxy-3-isopropyl pyrazine
I0577
BDBM12030
2-Isopropyl-3-methoxy-pyrazine
CTK3J5320
SCHEMBL111252
UNII-C90S36R5GY component NTOPKICPEQUPPH-UHFFFAOYSA-N
VP40051
DB01760
ZINC156526
1FL7L111A6
ZB006364
2-methoxy-3-(methylethyl)pyrazine
DTXSID4067147
Jsp005094
AK116762
HE000985
HE189650
UNII-1FL7L111A6
A818004
CJ-01525
TRA0070164
SC-02934
Pyrazine, methoxy(1-methylethyl)-
AJ-13830
AN-24733
ANW-25811
CC-11168
FCH1115224
AX8023188
ZINC00156526
C-03071
MFCD00006135
Click) IUPAC Name :2
KB-173342
DB-021269
TC-064041
ST50307153
2-methoxy-3-propan-2-ylpyrazine
RTC-064041
2-Isopropyl-3-methoxypyrazine, 97%
W-107219
I14-1189
AKOS015851854
FEMA No. 3358
FT-0612705
2-methoxy-3-propan-2-yl-pyrazine
MCULE-8538729762
EINECS 247-256-1
2-methoxy-3-(propan-2-yl)pyrazine
EINECS 299-837-4
2-Isopropyl-3-methoxypyrazine, 99%, FG
25773-40-4
MolPort-002-343-990
Pyrazine, 2-methoxy-3-(1-methylethyl)-
InChI=1/C8H12N2O/c1-6(2)7-8(11-3)10-5-4-9-7/h4-6H,1-3H3
IUPAC name
2-methoxy-3-propan-2-ylpyrazine
SMILES
CC(C)C1=NC=CN=C1OC
Inchi
InChI=1S/C8H12N2O/c1-6(2)7-8(11-3)10-5-4-9-7/h4-6H,1-3H3
Formula
C
8
H
1
2
N
2
O
PubChem ID
33166
Molweight
152.197
LogP
1.35
Atoms
23
Bonds
23
H-bond Acceptor
3
H-bond Donor
0
Chemical Classification
Pyrazines
Ethers
nitrogen containing compounds
mVOC Specific Details
MS-Links
MS-MS Spectrum 178424
MS-MS Spectrum 180741
MS-MS Spectrum 178422
MS-MS Spectrum 180743
MS-MS Spectrum 180742
MS-MS Spectrum 178423
MS-Links
GC-MS Spectrum 2551
Microorganisms emitting the compound
Kingdom
Species
Biological Function
Origin/Habitat
Reference
Bacteria
Chondromyces Crocatus Cm C2
n/a
Schulz et al., 2004
Bacteria
Chondromyces Crocatus Cm C5
n/a
Schulz et al., 2004
Bacteria
Pseudomonas Taetroleus
n/a
Schulz and Dickschat, 2007
Bacteria
Pseudomonas Perolens ATCC 10757
na
sterile fish muscle (Sebastes melanops)
Miller et al., 1973
Method
Kingdom
Species
Growth Medium
Applied Method
Verification
Bacteria
Chondromyces Crocatus Cm C2
n/a
n/a
Bacteria
Chondromyces Crocatus Cm C5
n/a
n/a
Bacteria
Pseudomonas Taetroleus
n/a
n/a
Bacteria
Pseudomonas Perolens ATCC 10757
Trypticase soil agar (BBL)
GC/MS
2-propan-2-ylpyrazine
Mass-Spectra
Compound Details
Synonymous names
Isopropylpyrazine
GIMBKDZNMKTZMG-UHFFFAOYSA-N
isopropyl pyrazine
2-Isopropylpyrazine
2-Isopropylpyrazine, AldrichCPR
AC1L1RVR
2-Isopropyl pyrazine
ACMC-20anse
(1-Methylethyl)pyrazine
R572
2-propan-2-ylpyrazine
SCHEMBL681871
AK111510
HE019836
FCH917805
DTXSID5067471
A819924
ZINC2011524
14XE115G58
KB-24784
CJ-31133
AX8076162
AJ-32517
ZINC02011524
C-46863
MFCD00060871
DB-003282
UNII-14XE115G58
TC-170501
ST51054015
ACM29460900
2-(propan-2-yl)pyrazine
W-106988
AKOS006229986
I14-1068
Pyrazine, (1-methylethyl)-
FT-0657047
Pyrazine, 2-(1-methylethyl)-
EINECS 249-646-7
29460-90-0
IUPAC name
2-propan-2-ylpyrazine
SMILES
CC(C)C1=NC=CN=C1
Inchi
InChI=1S/C7H10N2/c1-6(2)7-5-8-3-4-9-7/h3-6H,1-2H3
Formula
C
7
H
1
0
N
2
PubChem ID
34590
Molweight
122.171
LogP
0.91
Atoms
19
Bonds
19
H-bond Acceptor
2
H-bond Donor
0
Chemical Classification
Pyrazines
nitrogen containing compounds
nitrogen compounds
heterocyclic compounds
mVOC Specific Details
MS-Links
MS-MS Spectrum 159196
MS-MS Spectrum 159197
MS-MS Spectrum 50506
MS-MS Spectrum 159195
MS-MS Spectrum 50505
MS-MS Spectrum 50507
Microorganisms emitting the compound
Kingdom
Species
Biological Function
Origin/Habitat
Reference
Bacteria
Chondromyces Crocatus Cm C2
n/a
Schulz et al., 2004
Bacteria
Chondromyces Crocatus Cm C5
n/a
Schulz et al., 2004
Bacteria
Paenibacillus Polymyxa Sb3-1
collection TU Graz
Rybakova et al. 2017
Bacteria
Chondromyces Crocatus
n/a
Schulz and Dickschat, 2007
Bacteria
Paenibacillus Polymyxa
n/a
Schulz and Dickschat, 2007
Method
Kingdom
Species
Growth Medium
Applied Method
Verification
Bacteria
Chondromyces Crocatus Cm C2
n/a
n/a
Bacteria
Chondromyces Crocatus Cm C5
n/a
n/a
Bacteria
Paenibacillus Polymyxa Sb3-1
GC-MS / SPME
no
Bacteria
Chondromyces Crocatus
n/a
n/a
Bacteria
Paenibacillus Polymyxa
n/a
n/a
Methyl 2-methoxybenzoate
Mass-Spectra
Compound Details
Synonymous names
Dimethyl salicylate
Methylsalicylate methyl ether
PFYHAAAQPNMZHO-UHFFFAOYSA-N
methyl2-methoxybenzoate
Methyl o-methoxybenzoate
Methyol o-methoxybenzoate
methyl ortho-anisate
Dimethyl derivative of Salicylic acid
Methyl 2-methoxybenzoate
o-Methoxy methyl benzoate
AC1L1UMU
o-Methoxybenzoic acid methyl ester
Methyl o-methoxy benzoate
Methyl o-anisate
ACMC-1BCWD
Methyl salicylate o-methyl ether
2-Methoxybenzoic acid methyl
SB18J2MCQL
Methyl ester of o-Methoxybenzoic acid
2-Methoxybenzoic Acid Methyl Ester
Methyl 2-methoxy-benzoate
o-Anisic Acid Methyl Ester
o-Methoxybenzoic acid, methyl ester
UNII-SB18J2MCQL
Methoxy methylbenzoate, o-
KSC494C1L
PubChem20353
2-Methoxybenzoic acid, methyl ester
CTK3J4115
2-methoxy-benzoic acid methyl ester
A0483
SCHEMBL196037
o-Anisic acid, methyl ester
ZINC409176
Methyl 2-methoxybenzoate, >=97%
BBL010503
Methyl 2-methoxybenzoate, 99%
NSC406256
LS-2939
GS-6864
OR011232
SBB061390
DTXSID5047087
STL146150
CHEMBL2252121
ZB013847
AB1008271
AJ-22658
AN-21606
ANW-33546
AK-94060
Methyl o-anisate; 2-Methoxybenzoic acid methyl ester
CJ-04168
DSSTox_GSID_47087
KB-53940
BB_SC-6845
ZINC00409176
DSSTox_CID_27087
MFCD00008423
DSSTox_RID_82099
DB-013416
TL80090629
ST50331830
ST24030974
RT-001876
AI3-00680
NSC 406256
NSC-406256
AKOS005715211
I01-6185
W-105239
Benzoic acid, o-methoxy-, methyl ester
FT-0612822
FEMA No. 2717
BRN 2207356
Tox21_302334
BENZOIC ACID, 2-METHOXY-, METHYL ESTER
606-45-1
NCGC00256043-01
MCULE-7991158417
EINECS 210-118-6
CAS-606-45-1
MolPort-003-928-750
o-Anisic acid, methyl ester (7CI,8CI)
AE-562/40238261
4-10-00-00144 (Beilstein Handbook Reference)
InChI=1/C9H10O3/c1-11-8-6-4-3-5-7(8)9(10)12-2/h3-6H,1-2H
IUPAC name
methyl 2-methoxybenzoate
SMILES
COC1=CC=CC=C1C(=O)OC
Inchi
InChI=1S/C9H10O3/c1-11-8-6-4-3-5-7(8)9(10)12-2/h3-6H,1-2H3
Formula
C
9
H
1
0
O
3
PubChem ID
61151
Molweight
166.176
LogP
1.82
Atoms
22
Bonds
22
H-bond Acceptor
2
H-bond Donor
0
Chemical Classification
Benzenoids
Esters
Ethers
mVOC Specific Details
MS-Links
MS-MS Spectrum 156381
MS-MS Spectrum 156383
MS-MS Spectrum 156382
MS-MS Spectrum 92710
MS-MS Spectrum 92709
MS-MS Spectrum 92711
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
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
2-methyl-5-propan-2-ylpyrazine
Compound Details
Synonymous names
PGTQKVQDZHXLOP-UHFFFAOYSA-N
AC1L1VRA
2-Isopropyl-5-methylpyrazine
2-Methyl-5-isopropylpyrazine
5-Isopropyl-2-methylpyrazine
CTK4C1701
SCHEMBL179362
2-methyl-5-isopropyl pyrazine
818RIW504V
DTXSID7065677
HE094544
HE030272
UNII-818RIW504V
ZINC1850662
2-methyl-5-propan-2-ylpyrazine
KB-173344
AKOS006326657
FEMA No. 3554
Pyrazine, 2-isopropyl-5-methyl-
I14-44938
2-Methyl-5-(1-methylethyl)pyrazine
2-methyl-5-(propan-2-yl)pyrazine
13925-05-8
Pyrazine,2-methyl-5-(1-methylethyl)-
Pyrazine, 2-methyl-5-(1-methylethyl)-
IUPAC name
2-methyl-5-propan-2-ylpyrazine
SMILES
CC1=CN=C(C=N1)C(C)C
Inchi
InChI=1S/C8H12N2/c1-6(2)8-5-9-7(3)4-10-8/h4-6H,1-3H3
Formula
C
8
H
1
2
N
2
PubChem ID
61700
Molweight
136.198
LogP
1.04
Atoms
22
Bonds
22
H-bond Acceptor
2
H-bond Donor
0
Chemical Classification
Pyrazines
nitrogen containing compounds
nitrogen compounds
nitrogen compounds
heterocylces
mVOC Specific Details
MS-Links
MS-MS Spectrum 79191
MS-MS Spectrum 139732
MS-MS Spectrum 139731
MS-MS Spectrum 79193
MS-MS Spectrum 79192
MS-MS Spectrum 139733
MS-Links
GC-MS Spectrum 2991
Microorganisms emitting the compound
Kingdom
Species
Biological Function
Origin/Habitat
Reference
Bacteria
Chondromyces Crocatus Cm C2
n/a
Schulz et al., 2004
Bacteria
Chondromyces Crocatus Cm C5
n/a
Schulz et al., 2004
Fungi
Pleurotus Cystidiosus
na
na
Usami et al., 2014
Bacteria
Burkholderia Ambifaria LMG 17828
n/a
Burkholderia ambifaria LMG 17828 from root, LMG 19182 from rhizosphere
Groenhagen et al., 2013
Bacteria
Burkholderia Ambifaria LMG 19182
n/a
Burkholderia ambifaria LMG 17828 from root, LMG 19182 from rhizosphere
Groenhagen et al., 2013
Bacteria
Chondromyces Crocatus
n/a
Schulz and Dickschat, 2007
Bacteria
Klebsiella Pneumoniae
n/a
Schulz and Dickschat, 2007
Bacteria
Paenibacillus Polymyxa
n/a
Schulz and Dickschat, 2007
Bacteria
Dinoroseobacter Shibae Strain DFL-27
n/a
Dickschat et al., 2005_6
Bacteria
Jannaschia Helgolandensis Strain HEL-26
n/a
Dickschat et al., 2005_6
Bacteria
Loktanella Hongkongensis Strain Bio-204
n/a
Dickschat et al., 2005_6
Bacteria
Oceanibulbus Indolifex HEL-45
n/a
Dickschat et al., 2005_6
Bacteria
Roseobacter Gallaeciensis Strain PIC-68
n/a
Dickschat et al., 2005_6
Bacteria
Stappia Marina Strain DFL-11
n/a
Dickschat et al., 2005_6
Bacteria
Sulfitobacter Pontiacus BIO-007
n/a
Dickschat et al., 2005_6
Bacteria
Sulfitobacter Sp. PIC-70
n/a
Dickschat et al., 2005_6
Method
Kingdom
Species
Growth Medium
Applied Method
Verification
Bacteria
Chondromyces Crocatus Cm C2
n/a
n/a
Bacteria
Chondromyces Crocatus Cm C5
n/a
n/a
Fungi
Pleurotus Cystidiosus
na
GC/MS, GC-O, AEDA
No
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
Chondromyces Crocatus
n/a
n/a
Bacteria
Klebsiella Pneumoniae
n/a
n/a
Bacteria
Paenibacillus Polymyxa
n/a
n/a
Bacteria
Dinoroseobacter Shibae Strain DFL-27
n/a
n/a
Bacteria
Jannaschia Helgolandensis Strain HEL-26
n/a
n/a
Bacteria
Loktanella Hongkongensis Strain Bio-204
n/a
n/a
Bacteria
Oceanibulbus Indolifex HEL-45
n/a
n/a
Bacteria
Roseobacter Gallaeciensis Strain PIC-68
n/a
n/a
Bacteria
Stappia Marina Strain DFL-11
n/a
n/a
Bacteria
Sulfitobacter Pontiacus BIO-007
n/a
n/a
Bacteria
Sulfitobacter Sp. PIC-70
n/a
n/a
4,7-dimethyl-1-propan-2-yl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-4a-ol
Mass-Spectra
Compound Details
Synonymous names
Epicubenol
COGPRPSWSKLKTF-UHFFFAOYSA-N
Cubenol
AC1LAT85
1-epi-Cubenol
4-Muurolen-1-ol
OR092197
(-)-Cubenol
SCHEMBL14350491
10.beta.H-Cadin-4-en-1-ol
1-Isopropyl-4,7-dimethyl-1,3,4,5,6,8a-hexahydro-4a(2H)-naphthalenol
4,7-dimethyl-1-propan-2-yl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-4a-ol
4,7-dimethyl-1-(propan-2-yl)-1,2,3,4,4a,5,6,8a-octahydronaphthalen-4a-ol
1-Isopropyl-4,7-dimethyl-1,3,4,5,6,8a-hexahydro-4a(2H)-naphthalenol-, [1S-(1.alpha.,4.beta.,4a.beta.,8a.alpha.)]-
4a(2H)-Naphthalenol, 1,3,4,5,6,8a-hexahydro-4,7-dimethyl-1-(1-methylethyl)-, (1S-(1alpha,4beta,4aalpha,8aalpha))-
IUPAC name
4,7-dimethyl-1-propan-2-yl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-4a-ol
SMILES
CC1CCC(C2C1(CCC(=C2)C)O)C(C)C
Inchi
InChI=1S/C15H26O/c1-10(2)13-6-5-12(4)15(16)8-7-11(3)9-14(13)15/h9-10,12-14,16H,5-8H2,1-4H3
Formula
C
1
5
H
2
6
O
PubChem ID
519857
Molweight
222.372
LogP
3.69
Atoms
42
Bonds
43
H-bond Acceptor
1
H-bond Donor
1
Chemical Classification
Terpenes
Alcohols
Alkenes
mVOC Specific Details
MS-Links
MS-MS Spectrum 143187
MS-MS Spectrum 81952
MS-MS Spectrum 81951
MS-MS Spectrum 143188
MS-MS Spectrum 143189
MS-MS Spectrum 81953
MS-Links
GC-MS Spectrum 3221
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
Dickschat et al., 2005_6
Bacteria
Chondromyces Crocatus Cm C5
n/a
Dickschat et al., 2005_6
Bacteria
Streptomyces Caviscabies
n/a
Schulz and Dickschat, 2007
Fungi
Fomitopsis Pinicola
na
Germany
Rösecke et al., 2000
Fungi
Piptoporus Betulinus
na
Sachsenwald near Hamburg
Rösecke et al., 2000
Fungi
Pleurotus Cystidiosus
na
na
Usami et al., 2014
Fungi
Pleurotus Eryngii Var. Tuoliensis
na
na
Usami et al., 2014
Bacteria
Chondromyces Crocatus Cm C2
n/a
Schulz et al., 2004
Bacteria
Chondromyces Crocatus Cm C5
n/a
Schulz et al., 2004
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
Streptomyces Caviscabies
n/a
n/a
Fungi
Fomitopsis Pinicola
na
GC/MS
No
Fungi
Piptoporus Betulinus
na
GC/MS
No
Fungi
Pleurotus Cystidiosus
na
GC/MS, GC-O, AEDA
No
Fungi
Pleurotus Eryngii Var. Tuoliensis
na
GC/MS, GC-O, AEDA
No
2-butan-2-yl-3-methoxypyrazine
Mass-Spectra
Compound Details
Synonymous names
asparagus pyrazine
QMQDJVIJVPEQHE-UHFFFAOYSA-
QMQDJVIJVPEQHE-UHFFFAOYSA-N
AC1LATOZ
L293
KSC495G0L
CHEMBL94514
ACMC-1CQ74
B2959
CTK3J5305
SCHEMBL424900
VP40049
2-Methoxy-3-sec-butylpyrazine
2-sec-Butyl-3-methoxypyrazine
3-sec-Butyl-2-methoxypyrazine
DTXSID0047082
HE001377
Jsp004819
HE153516
HE303102
2-methoxy-3-(methylpropyl)pyrazine
SY015398
Z-4313
FCH1118636
DSSTox_GSID_47082
KB-68920
CC-11164
ANW-25347
2-Methoxy-3-sec-butyl pyrazine
2-methoxy-3-sec-butyl-pyrazine
AC-11164
AK-89666
AN-18081
AX8019600
DSSTox_CID_27082
DSSTox_RID_82094
ACN-S003343
MFCD00006136
C-04803
RTR-011178
DB-003286
ST24039767
ST45024222
ACM24168705
TR-011178
2-butan-2-yl-3-methoxypyrazine
AKOS003381940
AKOS016843169
I02-2585
I01-1849
2-methoxy-3-(sec-butyl)pyrazine
FEMA No. 3433
TRA-0186075
2-(sec-Butyl)-3-methoxypyrazine
2-Methoxy-3-(1-methylpropyl)pyrazine
Tox21_301823
2-sec-Butyl-3-methoxypyrazine, 99%
Pyrazine, 2-methoxy, 3-sec-butyl
Pyrazine, 2-sec-butyl-3-methoxy-
MCULE-8146733912
NCGC00256160-01
EINECS 246-050-9
2-(butan-2-yl)-3-methoxypyrazine
24168-70-5
Pyrazine, 3-methoxy-2-(1-methylpropyl)
2-Methoxy-3-(1-methyl-propyl) pyrazine
123625-20-7
MolPort-003-928-426
CAS-24168-70-5
Pyrazine, 2-methoxy-3-(1-methylpropyl)-
2-Methoxy-3-(1-methylpropyl)pyrazine, >=98%, FG
PYRAZINE, 2-METHOXY-3-(1-METHYLPROPYL)-, (S)-
InChI=1/C9H14N2O/c1-4-7(2)8-9(12-3)11-6-5-10-8/h5-7H,4H2,1-3H3
IUPAC name
2-butan-2-yl-3-methoxypyrazine
SMILES
CCC(C)C1=NC=CN=C1OC
Inchi
InChI=1S/C9H14N2O/c1-4-7(2)8-9(12-3)11-6-5-10-8/h5-7H,4H2,1-3H3
Formula
C
9
H
1
4
N
2
O
PubChem ID
520098
Molweight
166.224
LogP
1.79
Atoms
26
Bonds
26
H-bond Acceptor
3
H-bond Donor
0
Chemical Classification
Pyrazines
Ethers
nitrogen containing compounds
mVOC Specific Details
MS-Links
MS-MS Spectrum 16472
MS-MS Spectrum 16474
MS-MS Spectrum 9802
MS-MS Spectrum 9800
MS-MS Spectrum 16473
MS-MS Spectrum 9801
MS-Links
GC-MS Spectrum 2769
Microorganisms emitting the compound
Kingdom
Species
Biological Function
Origin/Habitat
Reference
Bacteria
Chondromyces Crocatus Cm C2
n/a
Dickschat et al., 2005_6
Bacteria
Chondromyces Crocatus Cm C5
n/a
Dickschat et al., 2005_6
Bacteria
Chondromyces Crocatus Cm C2
n/a
Schulz et al., 2004
Bacteria
Chondromyces Crocatus Cm C5
n/a
Schulz et al., 2004
Bacteria
Streptomyces Sp. GWS-BW-H5.
n/a
Dickschat et al., 2005_2
Method
Kingdom
Species
Growth Medium
Applied Method
Verification
Bacteria
Chondromyces Crocatus Cm C2
n/a
n/a
Bacteria
Chondromyces Crocatus Cm C5
n/a
n/a
Bacteria
Streptomyces Sp. GWS-BW-H5.
n/a
n/a
2,3-dimethyl-5-propan-2-ylpyrazine
Compound Details
Synonymous names
JTIYGJBEUZEJAB-UHFFFAOYSA-N
AC1LB2KH
AC1Q4WO3
5550AB
CHEMBL95042
CTK4I3770
2,3-dimethyl-5-isopropylpyrazine
5-isopropyl-2,3-dimethylpyrazine
SCHEMBL6129987
FCH850565
AK113466
HE107069
HE000955
A825289
DTXSID50335950
CC-06994
AX8011388
AJ-82622
KB-17025
ZINC26715965
C-02867
DB-049656
ACM40790214
ST24029501
AKOS006294965
FT-0639670
I14-13665
2,3-dimethyl-5-propan-2-ylpyrazine
40790-21-4
2,3-dimethyl-5-propan-2-yl-pyrazine
MolPort-004-792-394
Pyrazine, 2,3-dimethyl-5-(1-methylethyl)
Pyrazine,2,3-dimethyl-5-(1-methylethyl)-
IUPAC name
2,3-dimethyl-5-propan-2-ylpyrazine
SMILES
CC1=NC=C(N=C1C)C(C)C
Inchi
InChI=1S/C9H14N2/c1-6(2)9-5-10-7(3)8(4)11-9/h5-6H,1-4H3
Formula
C
9
H
1
4
N
2
PubChem ID
528109
Molweight
150.225
LogP
1.18
Atoms
25
Bonds
25
H-bond Acceptor
2
H-bond Donor
0
Chemical Classification
Pyrazines
nitrogen compounds
mVOC Specific Details
Microorganisms emitting the compound
Kingdom
Species
Biological Function
Origin/Habitat
Reference
Bacteria
Chondromyces Crocatus Cm C2
n/a
Schulz et al., 2004
Bacteria
Chondromyces Crocatus Cm C5
n/a
Dickschat et al., 2005_6
Method
Kingdom
Species
Growth Medium
Applied Method
Verification
Bacteria
Chondromyces Crocatus Cm C2
n/a
n/a
Bacteria
Chondromyces Crocatus Cm C5
n/a
n/a