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Results for:
Species: Loktanella sp.
Signature
1H-indole
Mass-Spectra
Compound Details
Synonymous names
Benzopyrrole
benzazole
SIKJAQJRHWYJAI-UHFFFAOYSA-N
indole
indolyl
Ketole
Indol
IND
Indole, analytical standard
1-Azaindene
1-Benzazole
Benzo[b]pyrrole
1H-Indole
SCHEMBL698
AC1L1A1Q
AC1Q4W0V
185l
2,3-Benzopyrrole
I908
Indole (natural)
KSC175K9T
1-H-indole
1H-Benzo[b]pyrrole
2,3-Benzopyrole
CHEMBL15844
Indol [German]
INDOLE BENZO-PYRROLE
Indole, 7
NSC1964
1-Benzo(b)pyrrole
CTK0H5599
HMDB00738
HSDB 599
I0021
Indole (white flake)
Indole, >=99%
BIDD:GT0304
DB04532
Indole, 98%
RP19282
SCHEMBL940818
STR01201
8724FJW4M5
bmse000097
C00463
CCRIS 4421
DSSTox_CID_737
Indole (8CI)
2,3-Benzopyrrole, ketole
AK105886
BBL011739
CG-0501
DTXSID0020737
HE009164
HE115567
HE299716
HE301357
LS-2832
NSC 1964
NSC-1964
SBB055980
SCHEMBL1921769
SCHEMBL9559244
STL163380
1H-indol-1-yl
ACMC-209a84
CHEBI:16881
I-0800
I-0810
UNII-8724FJW4M5
W-1785
AB1009465
AJ-64954
AN-22831
ANW-17522
BP-10563
Caswell No. 498B
CJ-14563
DSSTox_GSID_20737
KB-12260
LS-82069
SC-19025
ST2408915
TRA0047977
WLN: T56 BMJ
BB_NC-2223
BDBM50094702
DSSTox_RID_75761
MFCD00005607
ZINC14516984
AI3-01540
CS-W001132
Indole, >=99%, FG
RTR-003417
ST51046571
TR-003417
1H-Indole (9CI)
AKOS000119629
EPA Pesticide Chemical Code 025000
I14-3233
Z57833933
FEMA No. 2593
FT-0627211
FT-0627227
Tox21_112536
Tox21_201677
Tox21_302937
120-72-9
F2190-0647
Indole, 99% 50g
1H-Benzo[b]pyrrole; 2,3-Benzopyrrole
MCULE-9442796928
NCGC00167539-01
NCGC00167539-02
NCGC00167539-03
NCGC00256348-01
NCGC00259226-01
CAS-120-72-9
EINECS 204-420-7
SR-01000944736
Tox21_112536_1
5189-EP2269978A2
5189-EP2269985A2
5189-EP2269991A2
5189-EP2270006A1
5189-EP2270010A1
5189-EP2270011A1
5189-EP2270505A1
5189-EP2272491A1
5189-EP2272509A1
5189-EP2272517A1
5189-EP2272813A2
5189-EP2272832A1
5189-EP2272972A1
5189-EP2272973A1
5189-EP2275105A1
5189-EP2275395A2
5189-EP2275401A1
5189-EP2275412A1
5189-EP2275420A1
5189-EP2277858A1
5189-EP2277862A2
5189-EP2277872A1
5189-EP2277874A1
5189-EP2279183A1
5189-EP2279184A1
5189-EP2280000A1
5189-EP2280008A2
5189-EP2280012A2
5189-EP2281563A1
5189-EP2281815A1
5189-EP2281818A1
5189-EP2281824A1
5189-EP2284150A2
5189-EP2284151A2
5189-EP2284152A2
5189-EP2284153A2
5189-EP2284155A2
5189-EP2284156A2
5189-EP2284157A1
5189-EP2284158A1
5189-EP2284164A2
5189-EP2284920A1
5189-EP2287140A2
5189-EP2287148A2
5189-EP2287150A2
5189-EP2287155A1
5189-EP2287165A2
5189-EP2287166A2
5189-EP2289510A1
5189-EP2289871A1
5189-EP2289890A1
5189-EP2292586A2
5189-EP2292590A2
5189-EP2292592A1
5189-EP2292593A2
5189-EP2292604A2
5189-EP2292606A1
5189-EP2292611A1
5189-EP2292620A2
5189-EP2292630A1
5189-EP2295409A1
5189-EP2295419A2
5189-EP2295429A1
5189-EP2295432A1
5189-EP2295433A2
5189-EP2295503A1
5189-EP2298732A1
5189-EP2298737A1
5189-EP2298738A1
5189-EP2298740A1
5189-EP2298755A1
5189-EP2298764A1
5189-EP2298765A1
5189-EP2298766A1
5189-EP2298767A1
5189-EP2298770A1
5189-EP2298774A1
5189-EP2301536A1
5189-EP2301538A1
5189-EP2301912A2
5189-EP2301913A1
5189-EP2301914A1
5189-EP2301916A2
5189-EP2301918A1
5189-EP2301921A1
5189-EP2301923A1
5189-EP2301926A1
5189-EP2301931A1
5189-EP2301933A1
5189-EP2301937A1
5189-EP2305219A1
5189-EP2305250A1
5189-EP2305637A2
5189-EP2305640A2
5189-EP2305643A1
5189-EP2305644A1
5189-EP2305648A1
5189-EP2305651A1
5189-EP2305653A1
5189-EP2305657A2
5189-EP2305658A1
5189-EP2305695A2
5189-EP2305696A2
5189-EP2305697A2
5189-EP2305698A2
5189-EP2305808A1
5189-EP2308510A1
5189-EP2308562A2
5189-EP2308832A1
5189-EP2308839A1
5189-EP2308840A1
5189-EP2308848A1
5189-EP2308849A1
5189-EP2308850A1
5189-EP2308854A1
5189-EP2308863A1
5189-EP2308867A2
5189-EP2308870A2
5189-EP2308871A1
5189-EP2311455A1
5189-EP2311796A1
5189-EP2311797A1
5189-EP2311798A1
5189-EP2311799A1
5189-EP2311808A1
5189-EP2311825A1
5189-EP2311827A1
5189-EP2311829A1
5189-EP2311830A1
5189-EP2311831A1
5189-EP2311842A2
5189-EP2314575A1
5189-EP2314576A1
5189-EP2314587A1
5189-EP2314588A1
5189-EP2315303A1
5189-EP2316452A1
5189-EP2316459A1
5189-EP2316470A2
5189-EP2316824A1
5189-EP2316832A1
5189-EP2316833A1
5189-EP2316836A1
5189-EP2316974A1
5189-EP2371811A2
5189-EP2371831A1
5189-EP2372017A1
5189-EP2372804A1
5189-EP2374454A1
5189-EP2378585A1
MolPort-001-738-532
46560-EP2275412A1
46560-EP2287158A1
46560-EP2287159A1
46560-EP2308871A1
46560-EP2311826A2
56185-EP2289892A1
56185-EP2298738A1
56185-EP2308871A1
Indole, 9CI, 8CI; N-(4-Methylbenzenesulfonyl)
SR-01000944736-1
Indole, puriss., >=98.5% (GC)
InChI=1/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9
IUPAC name
1H-indole
SMILES
C1=CC=C2C(=C1)C=CN2
Inchi
InChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H
Formula
C
8
H
7
N
PubChem ID
798
Molweight
117.151
LogP
2.07
Atoms
16
Bonds
17
H-bond Acceptor
0
H-bond Donor
1
Chemical Classification
Indole
indoles
nitrogen compounds
mVOC Specific Details
Boiling Point
Degree
Reference
254 °C
PhysProp
253 deg C @ 762 mm Hg; 128-133 deg C @ 28 mm Hg
Budavari, S. (ed.). The Merck Index - An Encyclopedia of Chemicals, Drugs, and Biologicals. Whitehouse Station, NJ: Merck and Co., Inc., 1996., p. 851
Volatilization
The Henry's Law constant for indole is estimated as 5.3X10-7 atm-cu m/mole(SRC) from its experimental values for vapor pressure, 0.0122 mm Hg(1), and water solubility, 3560 mg/l(2). This value indicates that indole will be essentially nonvolatile from water surfaces(3,SRC). Indole's Henry's Law constant(1,2,SRC) indicates that volatilization from moist soil surfaces should not occur(SRC).
Literature:
(1) Yaws CL; Handbook of Vapor Pressure. Volume 3. C8 to C28 Compounds. HOuston,TX: Gulf Publ Co (1994) (2) Yalkowsky SH, Dannenfelser RM; Aquasol Database of Aqueous Solubility. Ver 5. College of Pharmacy, University of Arizona - Tucson, AZ. PC Ver (1992) (3) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington DC: Amer Chem Soc pp. 15-1 to 15-29 (1990)
Soil Adsorption
A Koc of 187 was measured for indole on a synthetic soil consisting of 88-90% sand, 10% clay and 0-2% humic acid(1). The Koc of indole is estimated as approximately 350(SRC), using a measured log Kow of 2.14(2) and a regression-derived equation(3,SRC). According to a recommended classification scheme(4), these Koc values suggest that indole has moderate mobility in soil(SRC).
Literature:
(1) Rebhun M et al; Water Res 26: 79-84 (1992) (2) Hansch C et al; Exploring QSAR. Hydrophobic, Electronic, and Steric Constants. ACS Prof Ref Book. Amer Chem Soc, Washington, DC. p. 6 (1995) (3) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington DC: Amer Chem Soc pp. 4-9 (1990) (4) Swann RL et al; Res Rev 85: 23 (1983)
Vapor Pressure
Pressure
Reference
0.0122 mm Hg at 25 deg C
Yaws CL; Handbook of Vapor Pressure. Volume 3. C8 to C28 Compounds. Gulf Publishing Co.: Houston, TX (1994)
MS-Links
MS-MS Spectrum 225355
MS-MS Spectrum 225356
MS-MS Spectrum 183055
MS-MS Spectrum 225360
MS-MS Spectrum 182706
MS-MS Spectrum 225361
MS-MS Spectrum 225351
MS-MS Spectrum 183056
MS-MS Spectrum 225354
MS-MS Spectrum 182708
MS-MS Spectrum 225353
MS-MS Spectrum 182707
MS-MS Spectrum 1047 - Quattro_QQQ 10V Positive delivery=Flow_Injection analyzer=Triple_Quad
MS-MS Spectrum 4590 - EI-B (MX-1303) Positive
MS-MS Spectrum 1049 - Quattro_QQQ 40V Positive delivery=Flow_Injection analyzer=Triple_Quad
MS-MS Spectrum 225352
MS-MS Spectrum 225359
MS-MS Spectrum 225358
MS-MS Spectrum 225362
MS-MS Spectrum 1048 - Quattro_QQQ 25V Positive delivery=Flow_Injection analyzer=Triple_Quad
MS-MS Spectrum 4592 - EI-B (HITACHI M-68) Positive
MS-MS Spectrum 225357
MS-MS Spectrum 4593 - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) Positive
MS-MS Spectrum 4591 - EI-B (Unknown) Positive
MS-MS Spectrum 183054
1D-NMR-Links
1D NMR Spectrum 1511 - Varian 500 MHz 1H NMR
1D NMR Spectrum 5139
1D NMR Spectrum 5138
1D NMR Spectrum 2184 - JEOL 400 MHz 1H NMR
1D NMR Spectrum 2875 - Varian 25.16 MHz 13C NMR
Microorganisms emitting the compound
Kingdom
Species
Biological Function
Origin/Habitat
Reference
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
Burkholderia Andropogonis LMG 2129
n/a
Blom et al., 2011
Bacteria
Burkholderia Anthina LMG 20980
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 Fungorum LMG 16225
n/a
Blom et al., 2011
Bacteria
Burkholderia Gladioli LMG 2216
n/a
Blom et al., 2011
Bacteria
Burkholderia Glathei LMG 14190
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 Lata LMG 6993
n/a
Blom et al., 2011
Bacteria
Burkholderia Pyrrocinia LMG 21822
n/a
Blom et al., 2011
Bacteria
Cellulomonas Uda
n/a
Blom et al., 2011
Bacteria
Chromobacterium Violaceum CV0
n/a
Blom et al., 2011
Bacteria
Chryseobacterium Sp. AD48
na
na
Tyc et al., 2015
Bacteria
Enterobacter Spp.
It is able to regulate biofilm formation. It also induces the formation of myxospores in Stigmatella aurantiaca.
Schulz and Dickschat, 2007
Bacteria
Escherichia Coli
Regulation of expression of multi-drug exporter genes and inhibition of biofilm formation of Escherichia coli, Pseudomonas fluorescens and Pseudomonas aeruginosa.
Ryan and Dow JM, 2008
Bacteria
Escherichia Coli ATCC15547
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 DH5a
promotion of performance of Chlorella sorokiniana Shih
Amavizca et al. 2017
Bacteria
Escherichia Coli O157:H7
China Center of Industrial culture Collection, China General Microbiological Culture Collection Center
Chen et Al. 2016
Bacteria
Escherichia Coli OP50
n/a
Blom et al., 2011
Bacteria
Escherichia Coli Strains
It is able to regulate biofilm formation. It also induces the formation of myxospores in Stigmatella aurantiaca.
Schulz and Dickschat, 2007
Bacteria
Haemophilus Influenzae
clinic
Preti., 2009
Bacteria
Klebsiella Pneumoniae
n/a
Tait et al., 2014
Bacteria
Klebsiella Sp.
It is able to regulate biofilm formation. It also induces the formation of myxospores in Stigmatella aurantiaca.
Schulz and Dickschat, 2007
Bacteria
Loktanella Sp. Bio-204
It is able to regulate biofilm formation. It also induces the formation of myxospores in Stigmatella aurantiaca.
Schulz and Dickschat, 2007
Bacteria
Pseudomonas Aeruginosa PUPa3
n/a
Blom et al., 2011
Bacteria
Pseudomonas Chlororaphis
n/a
Blom et al., 2011
Bacteria
Pseudomonas Putida ISOf
n/a
Blom et al., 2011
Bacteria
Serratia Odorifera DSM 4582
n/a
Weise et al., 2014
Bacteria
Serratia Proteamaculans B5a
n/a
Blom et al., 2011
Bacteria
Shigella Flexneri
n/a
Bunge et al., 2008
Bacteria
Shigella Flexneri CGCMCC 1.1868
China Center of Industrial culture Collection, China General Microbiological Culture Collection Center
Chen et Al. 2016
Bacteria
Staphylococcus Aureus
n/a
Tait et al., 2014
Bacteria
Stenotrophomonas Rhizophilla Ep10-p69
n/a
Blom et al., 2011
Fungi
Aspergillus Clavatus
Seifert and King 1982
Fungi
Pleurotus Cystidiosus
na
na
Usami et al., 2014
Fungi
Puccinia Punctiformis
Connick and French 1991
Method
Kingdom
Species
Growth Medium
Applied Method
Verification
Bacteria
Azospirillum Brasilense Cd
TSA
SPME-GC
no
Bacteria
Bacillus Pumilus ES4
TSA
SPME-GC
no
Bacteria
Burkholderia Andropogonis LMG 2129
MS
Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria
Burkholderia Anthina LMG 20980
MS
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
MS
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
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
MS
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
MS
Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria
Burkholderia Glathei LMG 14190
MS
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
MS
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
MS
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
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
MS
Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria
Cellulomonas Uda
MS
Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria
Chromobacterium Violaceum CV0
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
Chryseobacterium Sp. AD48
Tryptic soy broth agar
GC/MS-Q-TOF
No
Bacteria
Enterobacter Spp.
n/a
n/a
Bacteria
Escherichia Coli
n/a
n/a
Bacteria
Escherichia Coli ATCC15547
TS broth
GC-MS Super Q
no
Bacteria
Escherichia Coli DH5a
TSA
SPME-GC
no
Bacteria
Escherichia Coli O157:H7
Trypticase Soy Broth (TSB)
HS-SPME/'GC-MS
no
Bacteria
Escherichia Coli OP50
LB, MS and Angle
Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria
Escherichia Coli Strains
n/a
n/a
Bacteria
Haemophilus Influenzae
Blood agar/chocolate blood aga
HS-SPME/GC-MS
no
Bacteria
Klebsiella Pneumoniae
BHI Broth/ TS Broth/Glucose EF base broth
GC-MS /Polar and non-polar GC Column
Bacteria
Klebsiella Sp.
n/a
n/a
Bacteria
Loktanella Sp. Bio-204
n/a
n/a
Bacteria
Pseudomonas Aeruginosa PUPa3
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 and MS
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 Odorifera DSM 4582
NBII
Headspace trapping/ GC-MS
Bacteria
Serratia Proteamaculans B5a
MS
Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria
Shigella Flexneri
n/a
n/a
Bacteria
Shigella Flexneri CGCMCC 1.1868
Trypticase Soy Broth (TSB)
HS-SPME/'GC-MS
no
Bacteria
Staphylococcus Aureus
BHI Broth/ TS Broth/Glucose EF base broth
GC-MS /Polar and non-polar GC Column
Bacteria
Stenotrophomonas Rhizophilla Ep10-p69
MS
Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Fungi
Aspergillus Clavatus
no
Fungi
Pleurotus Cystidiosus
na
GC/MS, GC-O, AEDA
No
Fungi
Puccinia Punctiformis
no
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
Oxolan-2-one
Mass-Spectra
Compound Details
Synonymous names
gammabutyrolactone
gamma-Hydroxybutyrolactone
BUTYROLACTONE
butyrolactonL
Butyrylactone
gamma Butyrolactone
gamma-Butanolactone
gamma-Butyrolactone
gamma-Butyryllactone
Hydroxybutanoic Acid Lactone
sigma-Butyrolactone
gama-Butyrolactone
gamma-Butalactone
YEJRWHAVMIAJKC-UHFFFAOYSA-N
2-Oxotetrahydrofuran
Butyryl lactone
g-Butyrolactone
g-Butyryllactone
gamma-Hydroxybutyric acid lactone
gamma-hydroxybutyric acid lactonL
y-Butyrolactone
Agrisynth BLO
BLON
butyrl lactone
g-Butalactone
gamma-Butyrolactone, analytical standard
4-Deoxytetronate
BLO
Butyric acid lactone
g-Hydroxybutyric acid lactone
gamma-butyro-lactone
gamma-Hydroxybutyric Acid cyclic ester
GBL
.gamma.-Hydroxybutyrolactone
4-butanolactone
4-Butyrolactone
4-butyrolactonL
4-Butanolide
4-Hydroxybutanoic acid lactone
AC1L1OGM
AC1Q6EQU
gamma BL
gamma-BL
Tetrahydro-2-furanone
tetrahydrofuran-2-one
2-Oxolanone
4-Deoxytetronic acid
4-Hydroxybutyric acid lactone
4-hydroxybutyric acid lactonL
No Go
.alpha.-Butyrolactone
.gamma.-Butanolactone
.gamma.-Butyrolactone
4-hydroxybutyric acid gamma-lactone
Dihydro-2-furanone
dihydrofuran-2-one
Dihyro-2-furanone
gamm a-hydroxybutyric acid cyclic ester
Gamma-Lactone 4-hydroxybutanoic acid
Gamma-Lactone 4-hydroxybutyric acid
Paint Clean G
gamma-Butyrolactone (natural)
.gamma.-Hydrooxybutyric acid lactone
.gamma.-Hydroxybutyric acid lactone
OL659KIY4X
1,4-Butyrolactone
GTPL5462
KSC492Q2B
oxolan-2-one
WLN: T5OVTJ
.gamma.-Hydroxybutyric acid cyclic ester
1-Oxacyclopentane-2-one
1,2-Butanolide
1,4-Butanolide
4-Hydroxybutyric acid, gamma-lactone
CHEMBL95681
dihydro-furan-2-one
Gamma-Lactone 4-hydroxy-butanoic acid
Gamma-Lactone 4-hydroxy-butyric acid
NSC4592
PubChem17411
UNII-OL659KIY4X
1-Oxacyclopentan-2-one
2(3H)-dihydrofuranone
A4867
and oxolan-2-one
B0767
CTK3J2820
HMDB00549
.gamma.-BL
1,4-Lactone
1,4-lactonL
4-hydroxy-Butanoic acid g-lactone
DB04699
EBD36709
LS40356
RP18446
C01770
CCRIS 2924
DSSTox_CID_224
gamma-6480
HSDB 4290
LTBB001793
AK116990
DTXSID6020224
HE027248
HE261495
HE261496
HE388064
HE419942
LS-2010
NSC 4592
NSC-4592
STL281877
ACMC-209s75
Butanoic acid, .gamma.-lactone
BUTANOIC ACID,4-HYDROXY,LACTONE GAMMA-BUTYROLACTONE
C-1070
CHEBI:42639
Dihydro-2(3H)-furanone
dihydrofuran-2(3H)-one
NCI-C55878
ZINC4658567
AJ-51844
AN-24351
ANW-40815
Butyric acid, .gamma.-lactone
Caswell No. 132B
DSSTox_GSID_20224
SC-18055
TRA0048639
DSSTox_RID_75445
LMFA07040004
ZINC04658567
4-Hydroxybutanoic acid, .gamma.-lactone
4-Hydroxybutyric acid, .gamma.-lactone
AI3-28121
KB-251543
RTR-032131
TR-032131
AKOS000119924
EPA Pesticide Chemical Code 122303
gamma-Butyrolactone, ReagentPlus(R), >=99%
I14-6510
J-513020
J-520327
Q-200482
endo-cis-5-Norbornene-endo-2,3-dicarboxylic anhydride
FEMA No. 3291
FT-0622894
FT-0658293
gamma-Butyrolactone, >=99% (GC)
Tetrahydro-2-Furanone Dihydro-2(3H)-Furanone
.gamma.-6480
96-48-0
Dynasolve 699 (Salt/Mix)
Butanoic acid, 4-hydroxy-, gamma-lactone
Butyric acid, 4-hydroxy-, gamma-lactone
Tox21_200490
Tox21_300188
2(3H)-Furanone, dihydro-
3B1-008035
F0001-2298
CAS-96-48-0
gamma-Butyrolactone, SAJ first grade, >=99.5%
MCULE-6795890265
NCGC00247920-01
NCGC00247920-02
NCGC00253913-01
NCGC00258044-01
EINECS 202-509-5
4,5-Dihydro-2(3H)-furanone
Dihydro-(3 H)-furan-2-one
2,3,4,5-Tetrahydro-2-furanone
4-Hydroxybutanoic acid lactone, >=98%, FCC, FG
187997-16-6
Butanoic acid, 4-hydroxy-, .gamma.-lactone
Butyric acid, 4-hydroxy-, .gamma.-lactone
33522-EP2311815A1
33522-EP2371797A1
33522-EP2371798A1
33522-EP2371804A1
80109-EP2272517A1
80109-EP2277871A1
80109-EP2292621A1
80109-EP2305250A1
80109-EP2371797A1
80109-EP2371800A1
gamma-Butyrolactone, puriss., >=99.0% (GC)
4-Hydroxybutyric acid gamma-lactone; BLO; endo-cis-5-Norbornene-endo-2,3-dicarboxylic anhydride
InChI=1/C4H6O2/c5-4-2-1-3-6-4/h1-3H
IUPAC name
oxolan-2-one
SMILES
C1CC(=O)OC1
Inchi
InChI=1S/C4H6O2/c5-4-2-1-3-6-4/h1-3H2
Formula
C
4
H
6
O
2
PubChem ID
7302
Molweight
86.09
LogP
0.15
Atoms
12
Bonds
12
H-bond Acceptor
1
H-bond Donor
0
Chemical Classification
Lactone
ketone
lactones
esters
heterocyclic compounds
mVOC Specific Details
Volatilization
The Henry's Law constant for butyrolactone is estimated as 5.3X10-8 atm-cu m/mole(SRC) derived from its vapor pressure, 0.45 mm Hg(1), and assigned value for water solubility of 1X10+6 mg/L (miscible)(2). This Henry's Law constant indicates that butyrolactone is expected to be essentially nonvolatile from water surfaces(3). Butyrolactone's estimated Henry's Law constant indicates that volatilization from moist soil surfaces is not likely to occur(SRC). Butyrolactone is not expected to volatilize from dry soil surfaces(SRC) based upon its vapor pressure of 0.45 mm Hg(1).
Literature:
(1) Yaws CL; Handbook of Chemical Compound Data for Process Safety p. 35 (1997) (2) O'Neil MJ, ed; The Merck Index. 14th ed. Whitehouse Station, NJ: Merck and Co., Inc. pp. 259-60 (2006) (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 butyrolactone is estimated as 11(SRC), using a log Kow of -0.64(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that butyrolactone is expected to have very high mobility in soil.
Literature:
(1) Hansch C et al; Exploring QSAR: Hydrophobic, Electronic, and Steric Constants. ACS Prof Ref Book. Heller SR, consult. ed., Washington, DC: Amer Chem Soc p. 9 (1995) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc p. 4-9 (1990) (3) Swann RL et al; Res Rev 85: 17-28 (1983)
Vapor Pressure
Pressure
Reference
4.5X10-1 mm Hg at 25 deg C
Yaws CL; Handbook of Chemical Compound Data for Process Safety p. 35 (1997)
MS-Links
MS-MS Spectrum 181932
MS-MS Spectrum 179603
MS-MS Spectrum 4190 - EI-B (HITACHI M-80B) Positive
MS-MS Spectrum 181933
MS-MS Spectrum 4188 - EI-B (HITACHI RMU-7M) Positive
MS-MS Spectrum 181934
MS-MS Spectrum 775 - Quattro_QQQ 40V Positive delivery=Flow_Injection analyzer=Triple_Quad
MS-MS Spectrum 4189 - EI-B (JEOL JMS-D-3000) Positive
MS-MS Spectrum 773 - Quattro_QQQ 10V Positive delivery=Flow_Injection analyzer=Triple_Quad
MS-MS Spectrum 179601
MS-MS Spectrum 179602
MS-MS Spectrum 774 - Quattro_QQQ 25V Positive delivery=Flow_Injection analyzer=Triple_Quad
1D-NMR-Links
1D NMR Spectrum 1416 - Varian 500 MHz 1H NMR
1D NMR Spectrum 3427 - Varian 25.16 MHz 13C NMR
1D NMR Spectrum 2734 - JEOL 400 MHz 1H NMR
Microorganisms emitting the compound
Kingdom
Species
Biological Function
Origin/Habitat
Reference
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
Salinispora Tropica CNB-440
na
marine sediment
Groenhagen et al., 2016
Bacteria
Dinoroseobacter Sp.
n/a
Schulz and Dickschat, 2007
Bacteria
Loktanella Sp.
n/a
Schulz and Dickschat, 2007
Bacteria
Stigmatella Aurantiaca DW4/3-1
n/a
Dickschat et al., 2005_5
Bacteria
Stigmatella Sp.
n/a
Schulz and Dickschat, 2007
Bacteria
Streptomyces Spp.
Diffusible factor (DF) regulates the production of pigments (xanthomonadins) and extracellular polysaccarides.
Ryan and Dow JM, 2008
Bacteria
Xanthomonas Campestris Pv Campestris
Diffusible factor (DF) regulates the production of pigments (xanthomonadins) and extracellular polysaccarides.
Ryan and Dow JM, 2008
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
Fusarium Graminearum
Busko et al. 2014
Method
Kingdom
Species
Growth Medium
Applied Method
Verification
Fungi
Tuber Aestivum
n/a
n/a
Fungi
Tuber Melanosporum
n/a
n/a
Bacteria
Salinispora Tropica CNB-440
seawater-based A1
GC/MS
Bacteria
Dinoroseobacter Sp.
n/a
n/a
Bacteria
Loktanella Sp.
n/a
n/a
Bacteria
Stigmatella Aurantiaca DW4/3-1
n/a
n/a
Bacteria
Stigmatella Sp.
n/a
n/a
Bacteria
Streptomyces Spp.
n/a
n/a
Bacteria
Xanthomonas Campestris Pv Campestris
n/a
n/a
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
Fusarium Graminearum
no
5-butyloxolan-2-one
Mass-Spectra
Compound Details
Synonymous names
gamma-Octanolactone
Gamma Octalactone
IPBFYZQJXZJBFQ-UHFFFAOYSA-N
IPBFYZQJXZJBFQ-UHFFFAOYSA-
GAMMA-OCTALACTONE
Octanoic lactone
gamma-octanolide
gamma-Butyl-gamma-butyrolactone
gamma-Octanoic lactone
Nat.Gamma-Octalactone
gamma-Octalactone, analytical standard
4-Hydroxyoctanoic acid lactone
4-Octanolide
.gamma.-Butylbutyrolactone
gamma-N-Butyl-gamma-butyrolactone
4-Hydroxyoctanoic acid gamma-lactone
4-Butyl-gamma-butyrolactone
.gamma.-Octanolactone
AC1L1PD0
.gamma.-Octalactone
Octanoic acid, gamma lactone
Octan-4-olide
gamma-Octalactone (natural)
5-Butyltetrahydro-2-furanone
5-butyltetrahydrofuran-2-one
M522
Octanolide-1,4
ACMC-20mb6u
ACMC-20mb6t
NSC26509
5-butyloxolan-2-one
NSC24270
4-Butyl-4-hydroxybutyric acid lactone
SCHEMBL111822
8-Oxo-5-octanolide
Octano-1,4-lactone
gamma-Octanoic lactone, 97%
DTXSID1047609
Jsp000443
CHEMBL3559967
HE009526
AK135158
LS-2993
4-Butyl-.gamma.-butyrolactone
.gamma. -0ctalactone
WLN: T5OVTJ E4
Octanoic acid, .gamma. lactone
Octanoic acid, .gamma.-lactone
NSC 24270
KB-52235
DSSTox_GSID_47609
NSC-24270
NSC-26509
AN-24680
.gamma.-Butyl-.gamma.-butyrolactone
MFCD00005402
LMFA07040016
DSSTox_CID_27609
DSSTox_RID_82451
4-Hydroxyoctanoic acid, .gamma.-lactone
AI3-35896
ST24044564
ST50823795
AKOS015904720
I14-4532
5-Butyldihydrofuran-2(3H)-one
W-108811
5-Butyldihydro-2(3H)-furanone
Octanoic acid, 4-hydroxy-, lactone
FEMA No. 2796
FT-0618727
BRN 0111677
gamma-Octalactone, natural, >=97%, FG
.gamma.-N-Butyl-.gamma.-butyrolactone
Tox21_302569
5-Butyldihydro-2(3H)-furanone #
5-Butyl-dihydrofuran-2(3H)-one
gamma-Octalactone, >=97%, FCC, FG
104-50-7
5-butyl dihydro-2(3H)-furanone
NCGC00256744-01
CAS-104-50-7
EINECS 203-208-1
2(3H)-Furanone, 5-butyldihydro-
57084-15-8
107797-25-1
107797-24-0
Octanoic acid, 4-hydroxy-, .gamma.-lactone
MolPort-001-786-937
2(3H)-Furanone, dihydro-5-butyl-
5-butyl-3,4,5-trihydrofuran-2-one
Octanoic acid, 4-hydroxy-, lactone (6CI)
5-17-09-00073 (Beilstein Handbook Reference)
InChI=1/C8H14O2/c1-2-3-4-7-5-6-8(9)10-7/h7H,2-6H2,1H3
IUPAC name
5-butyloxolan-2-one
SMILES
CCCCC1CCC(=O)O1
Inchi
InChI=1S/C8H14O2/c1-2-3-4-7-5-6-8(9)10-7/h7H,2-6H2,1H3
Formula
C
8
H
1
4
O
2
PubChem ID
7704
Molweight
142.198
LogP
1.98
Atoms
24
Bonds
24
H-bond Acceptor
1
H-bond Donor
0
Chemical Classification
Lactone
lactones
esters
heterocyclic compounds
mVOC Specific Details
MS-Links
MS-MS Spectrum 83622
MS-MS Spectrum 83624
MS-MS Spectrum 145269
MS-MS Spectrum 145271
MS-MS Spectrum 83623
MS-MS Spectrum 145270
Microorganisms emitting the compound
Kingdom
Species
Biological Function
Origin/Habitat
Reference
Bacteria
Dinoroseobacter Shibae Strain DFL-27
n/a
Dickschat et al., 2005_4
Bacteria
Dinoroseobacter Sp.
n/a
Schulz and Dickschat, 2007
Bacteria
Loktanella Sp.
n/a
Schulz and Dickschat, 2007
Bacteria
Stigmatella Sp.
n/a
Schulz and Dickschat, 2007
Method
Kingdom
Species
Growth Medium
Applied Method
Verification
Bacteria
Dinoroseobacter Shibae Strain DFL-27
n/a
n/a
Bacteria
Dinoroseobacter Sp.
n/a
n/a
Bacteria
Loktanella Sp.
n/a
n/a
Bacteria
Stigmatella Sp.
n/a
n/a
5-pentyloxolan-2-one
Mass-Spectra
Compound Details
Synonymous names
gamma-Pelargonolactone
gamma-Nonanolactone
gamma-Pelargolactone
apricolin
Gamma-nonalactone
gamma-Nonylactone
gamma-Nonyllactone
OALYTRUKMRCXNH-UHFFFAOYSA-
OALYTRUKMRCXNH-UHFFFAOYSA-N
Prunolide
Coconut aldehyde
delta-n-Amylbutyrolactone
gamma-N-Amylbutyrolactone
gamma-Nonanolide
gamma-Nonlactone
Nonanoic lactone
4-Pentylbutanolide
Cocos aldehyde
gamma-Nonanoic lactone
gamma-Pentyl-gamma-butyrolactone
gamma-Amyl-gamma-butyrolactone
gamma-Nonalactone, analytical reference material
.gamma.-Amylbutyrolactone
4-Hydroxynonanoic acid lactone
4-Nonalactone
4-Nonanolide
AC1L1PDI
AC1Q6HFY
4-Pentyl-butanolide
.gamma.-Nonanolactone
4-Hydroxynonanoic acid gamma-lactone
.gamma.-Nonalactone
5-pentyltetrahydrofuran-2-one
AC1Q2VS3
.gamma.-n-Amylbutyrolactone
.gamma.-Nonalacton
.gamma.-Nonanolide
Nonan-4-olide
.gamma.-Nonanoic lactone
M521
1,4-Nonalolide
4-Hydroxynonanoic acid, gamma-lactone
Aldehyde C-18
N0285
5-pentyloxolan-2-one
CHEMBL191935
NSC24253
NSC46099
SCHEMBL112484
1,4-Nonyl lactone
4-Amyl-4-hydroxybutyric acid lactone
gamma-Nonanoic lactone, 97%
HSDB 5360
BBL027520
DTXSID0034229
FEMA Number 2781
Jsp000449
LP031984
LS-2984
Nonan-1,4-olide
STL373781
5-pentyl-tetrahydro-furan-2-one
5-Pentyl-.gamma.-lactone
AN-24686
DSSTox_GSID_34229
NSC 24253
NSC 46099
NSC-24253
NSC-46099
5-Pentyl-dihydro-furan-2-one
BB_NC-2032
BDBM50167995
DSSTox_CID_14229
DSSTox_RID_79128
LMFA07040021
MFCD00005403
.gamma.-Amyl-.gamma.-butyrolactone
4-Hydroxynonanoic acid, .gamma.-lactone
5-pentyldihydrofuran-2(3H)-one
AI3-02457
TR-001010
( -)-gamma-Nonalactone
AKOS015904806
J-001202
FEMA No. 2781
FT-0686718
5-Pentyldihydro-2(3H)-furanone #
DIHYDRO-5-PENTYL-2(3H)-FURANONE
Dihydro-5-pentylfuran-2(3H)-one
Nonanoic acid, 4-hydroxy-, gamma-lactone
Tox21_301039
104-61-0
Dihydro-5-pentyl-2(3H)-furanon
gamma-Nonanoic lactone, natural, 98%, FG
gamma-Nonanoic lactone, >=98%, FCC, FG
MCULE-8658118167
NCGC00164129-01
NCGC00164129-02
NCGC00254941-01
(3H)-Dihydro-5-pentyl-2-furanone
CAS-104-61-0
EINECS 203-219-1
57084-16-9
82373-92-0
EC 203-219-1
2(3H)-Furanone, dihydro-5-pentyl-
MolPort-000-856-082
Nonanoic acid, 4-hydroxy-, .gamma.-lactone
(.+/-.)-.gamma.-Nonalactone
InChI=1/C9H16O2/c1-2-3-4-5-8-6-7-9(10)11-8/h8H,2-7H2,1H3
IUPAC name
5-pentyloxolan-2-one
SMILES
CCCCCC1CCC(=O)O1
Inchi
InChI=1S/C9H16O2/c1-2-3-4-5-8-6-7-9(10)11-8/h8H,2-7H2,1H3
Formula
C
9
H
1
6
O
2
PubChem ID
7710
Molweight
156.225
LogP
2.42
Atoms
27
Bonds
27
H-bond Acceptor
1
H-bond Donor
0
Chemical Classification
Lactone
lactones
esters
heterocyclic compounds
mVOC Specific Details
Volatilization
The Henry's Law constant for dihydro-5-pentyl-2(3H)-furanone is estimated as 1.7X10-4 atm-cu m/mole(SRC) using a fragment constant estimation method(1). This Henry's Law constant indicates that dihydro-5-pentyl-2(3H)-furanone 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 10 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 7 days(SRC). Dihydro-5-pentyl-2(3H)-furanone is not expected to volatilize from dry soil surfaces(SRC) based upon an estimated vapor pressure of 1.2X10-2 mm Hg(SRC), determined from a fragment constant method(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) US EPA; Estimation Program Interface (EPI) Suite. Ver. 4.1. Nov, 2012. Available from, as of June 30, 2015: http://www.epa.gov/oppt/exposure/pubs/episuitedl.htm
Solubility
In water, 1201 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 30, 2015: http://www.epa.gov/oppt/exposure/pubs/episuitedl.htm
Literature:
#Soluble in alcohol, most fixed oils, propylene glycol; 1:1 in 60% alcohol
Literature:
Burdock, G.A. (ed.). Fenaroli's Handbook of Flavor Ingredients. 6th ed.Boca Raton, FL 2010, p. 1480
Literature:
#Soluble in five volumes of 50% alcohol; soluble in most fixed oils and mineral oil; practically insoluble in glycerol
Literature:
Lewis, R.J. Sr.; Hawley's Condensed Chemical Dictionary 15th Edition. John Wiley & Sons, Inc. New York, NY 2007., p. 906
Soil Adsorption
Using a structure estimation method based on molecular connectivity indices(1), the Koc of dihydro-5-pentyl-2(3H)-furanone can be estimated to be 120(SRC). According to a classification scheme(2), this estimated Koc value suggests that dihydro-5-pentyl-2(3H)-furanone is expected to have high mobility in soil.
Literature:
(1) US EPA; Estimation Program Interface (EPI) Suite. Ver. 4.1. Nov, 2012. Available from, as of June 30, 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
1.18X10-2 mm Hg at 25 deg C (est)
US EPA; Estimation Program Interface (EPI) Suite. Ver. 4.1. Nov, 2012. Available from, as of June 30, 2015: http://www.epa.gov/oppt/exposure/pubs/episuitedl.htm
MS-Links
MS-MS Spectrum 160189
MS-MS Spectrum 95838
MS-MS Spectrum 95840
MS-MS Spectrum 160188
MS-MS Spectrum 95839
MS-MS Spectrum 160190
Microorganisms emitting the compound
Kingdom
Species
Biological Function
Origin/Habitat
Reference
Bacteria
Dinoroseobacter Shibae Strain DFL-27
n/a
Dickschat et al., 2005_4
Bacteria
Loktanella Sp. Bio-204
n/a
Dickschat et al., 2005_4
Bacteria
Dinoroseobacter Sp.
n/a
Schulz and Dickschat, 2007
Bacteria
Loktanella Sp.
n/a
Schulz and Dickschat, 2007
Bacteria
Stigmatella Sp.
n/a
Schulz and Dickschat, 2007
Method
Kingdom
Species
Growth Medium
Applied Method
Verification
Bacteria
Dinoroseobacter Shibae Strain DFL-27
n/a
n/a
Bacteria
Loktanella Sp. Bio-204
n/a
n/a
Bacteria
Dinoroseobacter Sp.
n/a
n/a
Bacteria
Loktanella Sp.
n/a
n/a
Bacteria
Stigmatella Sp.
n/a
n/a
5-heptyloxolan-2-one
Mass-Spectra
Compound Details
Synonymous names
gamma-Undecanolactone
Gamma-undecalactone
gamma-n-Heptylbutyrolactone
gamma-Undecanolide
gamma-Undekalakton
Persicol
PHXATPHONSXBIL-UHFFFAOYSA-
PHXATPHONSXBIL-UHFFFAOYSA-N
Undecanoic gamma-lactone
gamma-Heptyl-gamma-butyrolactone
gamma-Undecalactone, analytical standard
Peach aldehyde
Peach lactone
xi-gamma-Undecalactone
Undecanoic ?-lactone
.gamma.-Heptylbutyrolactone
4-Hydroxyundecanoic acid lactone
4-Undecanolide
AC1L1PDU
.gamma.-Undecanolactone
.gamma.-Undecalactone
.gamma.-n-Heptylbutyrolactone
.gamma.-Undecalatone
.gamma.-Undecanolide
.gamma.-Undekalakton
5-heptyltetrahydrofuran-2-one
gamma-Undecalactone (natural)
Undecan-4-olide
gamma-Undekalakton [Czech]
Undecanoic .gamma.-lactone
1,4-Hendecanolide
1,4-Undecanolide
M524
Undecanolide-1,4
U0003
5-heptyloxolan-2-one
Aldehyde C-14 peach
CHEMBL195827
NSC46118
NSC76413
SCHEMBL113498
Undecanoic gamma-lactone, 99%
CCRIS 1425
HMS1786B22
AK114195
DTXSID4034287
Jsp000459
LP093758
LS-2358
NSC406421
Undecanoic acid, .gamma.-lactone
CHEBI:89362
WLN: T5OVTJ E7
AN-24690
AX8017400
DSSTox_GSID_34287
KB-52236
NSC-46118
NSC-76413
.gamma.-Heptyl-.gamma.-butyrolactone
4-Hydroxyundecanoic acid, .gamma.-lactone
5-Heptyl-dihydro-furan-2-one
BDBM50168011
DSSTox_CID_14287
DSSTox_RID_79139
LMFA07040030
MFCD00005405
5-Heptyldihydro-2(3H)-furanone
5-Heptyldihydrofuran-2(3H)-one
AI3-00751
KB-246110
NSC 406421
NSC-406421
ST24044763
ST50826887
TR-001023
AKOS001076126
J-001223
BRN 0081943
FEMA No. 3091
FT-0695781
Undecanoic acid, 4-hydroxy-, gamma-lactone
5-Heptyl-dihydrofuran-2(3H)-one
5-Heptyldihydro-2(3H)-furanone #
Dihydro-5-heptyl-2(3H)-furanone
gamma-Undecalactone, >=98%, FCC, FG
Tox21_300063
104-67-6
MCULE-9018416843
NCGC00164025-01
NCGC00164025-02
NCGC00254148-01
2(3H)-Furanone, 5-heptyldihydro-
CAS-104-67-6
EINECS 203-225-4
57084-17-0
Undecanoic acid, 4-hydroxy-, .gamma.-lactone
5-heptyl-3,4,5-trihydrofuran-2-one
MolPort-001-783-108
gamma-Undecalactone, natural (US), >=98%, FG
InChI=1/C11H20O2/c1-2-3-4-5-6-7-10-8-9-11(12)13-10/h10H,2-9H2,1H3
IUPAC name
5-heptyloxolan-2-one
SMILES
CCCCCCCC1CCC(=O)O1
Inchi
InChI=1S/C11H20O2/c1-2-3-4-5-6-7-10-8-9-11(12)13-10/h10H,2-9H2,1H3
Formula
C
1
1
H
2
0
O
2
PubChem ID
7714
Molweight
184.279
LogP
3.31
Atoms
33
Bonds
33
H-bond Acceptor
1
H-bond Donor
0
Chemical Classification
Lactone
lactones
esters
heterocylic compounds
heterocyclic compounds
mVOC Specific Details
MS-Links
MS-MS Spectrum 18157
MS-MS Spectrum 11485
MS-MS Spectrum 18155
MS-MS Spectrum 18156
MS-MS Spectrum 11484
MS-MS Spectrum 11483
Microorganisms emitting the compound
Kingdom
Species
Biological Function
Origin/Habitat
Reference
Bacteria
Dinoroseobacter Shibae Strain DFL-27
n/a
Dickschat et al., 2005_4
Bacteria
Dinoroseobacter Sp.
n/a
Schulz and Dickschat, 2007
Bacteria
Loktanella Sp.
n/a
Schulz and Dickschat, 2007
Bacteria
Stigmatella Sp.
n/a
Schulz and Dickschat, 2007
Method
Kingdom
Species
Growth Medium
Applied Method
Verification
Bacteria
Dinoroseobacter Shibae Strain DFL-27
n/a
n/a
Bacteria
Dinoroseobacter Sp.
n/a
n/a
Bacteria
Loktanella Sp.
n/a
n/a
Bacteria
Stigmatella Sp.
n/a
n/a
5-propyloxolan-2-one
Mass-Spectra
Compound Details
Synonymous names
gamma-Propiobutyrolactone
gamma-Enanthonolactone
gamma-Oenantholacton
gamma-Heptanolactone
VLSVVMPLPMNWBH-UHFFFAOYSA-N
gamma-Heptalactone
Gamma Heptalactone
gamma-Propyl-gamma-butyrolactone
.gamma.-Propiobutyrolactone
AC1Q6HFR
4-Hydroxyheptanoic acid lactone
4-Heptanolide
.gamma.-Heptanolactone
AC1L1PG6
gamma-Heptalactone (natural)
.gamma.-Heptanolide
.gamma.-Heptalactone
5-propyltetrahydrofuran-2-one
Heptan-4-olide
M519
4-Hydroxyheptanoic acid, gamma-lactone
5-PROPYLDIHYDRO-2-FURANONE
5-propyldihydrofuran-2-one
Heptanolide-4,1
1,4-Heptanolide
CTK4F8061
4-Propyl-4-hydroxybutanoic acid lactone
5-propyloxolan-2-one
5-propyl-2-oxolanone
NSC46352
NSC46097
SCHEMBL891524
CHEMBL365316
HE009472
HE292373
LS-2780
DTXSID5047611
Jsp000498
CHEBI:89744
A801165
AN-24706
NSC-46352
NSC 46097
DA-19666
DSSTox_GSID_47611
NSC-46097
DSSTox_RID_82453
LMFA07040012
BDBM50168009
DSSTox_CID_27611
MFCD00036498
.gamma.-Propyl-.gamma.-butyrolactone
5-Propyl-dihydro-furan-2-one
4-Hydroxyheptanoic acid, .gamma.-lactone
TR-001093
5-propyldihydrofuran-2(3h)-one
KB-192088
DB-040600
I14-6125
W-108792
AKOS015905123
FEMA No. 2539
BRN 0109569
Tox21_302676
Dihydro-5-propylfuran-2(3H)-one
Dihydro-5-propyl-2(3H)-furanone
5-Propyldihydro-2(3H)-furanone #
gamma-Heptalactone, >=98%, FCC, FG
105-21-5
(+/-)-gamma-Propyl-gamma-butyrolactone
NCGC00256923-01
1336-71-6
CAS-105-21-5
2(3H)-Furanone,5-propyl-
EINECS 203-279-9
57129-71-2
26524-73-2
(+/-)-4-Heptanolide
Heptanoic acid, 4-hydroxy-, .gamma.-lactone
2(3H)-Furanone, dihydro-5-propyl-
MolPort-001-781-618
(+/-)-Dihydro-5-propyl-2(3H)-furanone
IUPAC name
5-propyloxolan-2-one
SMILES
CCCC1CCC(=O)O1
Inchi
InChI=1S/C7H12O2/c1-2-3-6-4-5-7(8)9-6/h6H,2-5H2,1H3
Formula
C
7
H
1
2
O
2
PubChem ID
7742
Molweight
128.171
LogP
1.53
Atoms
21
Bonds
21
H-bond Acceptor
1
H-bond Donor
0
Chemical Classification
Lactone
lactones
esters
heterocyclic compounds
mVOC Specific Details
MS-Links
MS-MS Spectrum 12064
MS-MS Spectrum 12063
MS-MS Spectrum 12062
MS-MS Spectrum 18735
MS-MS Spectrum 18734
MS-MS Spectrum 18736
Microorganisms emitting the compound
Kingdom
Species
Biological Function
Origin/Habitat
Reference
Bacteria
Dinoroseobacter Shibae Strain DFL-27
n/a
Dickschat et al., 2005_4
Bacteria
Dinoroseobacter Sp.
n/a
Schulz and Dickschat, 2007
Bacteria
Loktanella Sp.
n/a
Schulz and Dickschat, 2007
Bacteria
Nannocystis Exedens Na EB37
n/a
Dickschat et al., 2007
Bacteria
Nannocystis Exedens Subsp. Cinnabarina Na C29
n/a
Dickschat et al., 2007
Bacteria
Stigmatella Sp.
n/a
Schulz and Dickschat, 2007
Method
Kingdom
Species
Growth Medium
Applied Method
Verification
Bacteria
Dinoroseobacter Shibae Strain DFL-27
n/a
n/a
Bacteria
Dinoroseobacter Sp.
n/a
n/a
Bacteria
Loktanella Sp.
n/a
n/a
Bacteria
Nannocystis Exedens Na EB37
n/a
n/a
Bacteria
Nannocystis Exedens Subsp. Cinnabarina Na C29
n/a
n/a
Bacteria
Stigmatella Sp.
n/a
n/a
5-methyloxolan-2-one
Mass-Spectra
Compound Details
Synonymous names
Valerolactone
Gamma Valerolactone
gamma-Pentanolactone
gamma-Valerolactone
gamma-Valeryllactone
GAEKPEKOJKCEMS-UHFFFAOYSA-N
gamma-Pentalactone
gamma-Valerolakton
4-methylbutyrolactone
y-Valerolactone
gamma-Methyl-gamma-butyrolactone
gamma-Valerolactone, analytical standard
4-Pentalactone
4-Valerolactone
4-Hydroxypentanoic acid lactone
4-Pentanolide
AC1L1PUX
AC1Q2QQE
4-Hydroxyvaleric acid lactone
4-Methyl-gamma-butyrolactone
.gamma.-Pentanolactone
.gamma.-Valerolactone
.gamma.-Pentalactone
.gamma.-Valerolakton
5-Methyltetrahydro-2-furanone
5-methyltetrahydrofuran-2-one
gamma-Valerolakton [Czech]
KSC492E8F
Pentanolide-1,4
SCHEMBL37255
4-Methyl-4-hydroxybutanoic acid lactone
CTK3J2282
(R)-?-VALEROLACTONE
5-methyloxolan-2-one
ACMC-2098zm
CHEMBL195593
NE10397
NSC33700
4-Methyl-.gamma.-butyrolactone
CCRIS 3597
Dihydro-5-methyl-2-furanone
AK117314
BBL011475
DTXSID0047618
HE000158
HE094925
HE149712
HE149713
HE294175
Jsp000712
LS-3151
STL146587
CHEBI:48569
Pentanoic acid, .gamma.-lactone
AN-22505
ANW-15920
DSSTox_GSID_47618
NSC 33700
NSC-33700
SC-19108
.gamma.-Methyl-.gamma.-butyrolactone
4-Hydroxypentanoic acid, .gamma.-lactone
5-methyl-dihydro-furan-2-one
BB_SC-7058
BDBM50168010
DSSTox_CID_27618
DSSTox_RID_82456
LMFA07040008
MFCD00005400
5-Methyldihydro-2(3H)-furanone
5-methyldihydrofuran-2(3H)-one
AI3-04327
DB-003681
KB-246622
RTR-001925
ST24029532
TR-001925
AKOS005206963
I14-1390
J-002085
BRN 0080420
FEMA No. 3103
FT-0605160
FT-0626628
gamma-Valerolactone, ReagentPlus(R), 99%
gamma-Valerolactone, natural, 95%, FG
Pentanoic acid, 4-hydroxy-, gamma-lactone
(R)-I(3)-Valerolactone
5-Methyldihydro-2(3H)-furanone #
AZ0001-0023
DIHYDRO-5-METHYL-2(3H)-FURANONE
Dihydro-5-methylfuran-2(3H)-one
EN300-61318
gamma-Valerolactone, >=99%, FCC, FG
Tox21_302624
Valeric acid, 4-hydroxy-, gamma-lactone
108-29-2
F0001-0163
Z1251171283
gamma-Valerolactone, Vetec(TM) reagent grade, 98%
MCULE-3014789527
NCGC00256671-01
CAS-108-29-2
dihydro-5-methyl-2(3H)-furanone,
EINECS 203-569-5
57129-69-8
2-FURANYL, TETRAHYDRO-2-METHYL-5-OXO-
Pentanoic acid, 4-hydroxy-, .gamma.-lactone
2(3H)-Furanone, dihydro-5-methyl-
MolPort-003-939-842
Valeric acid, 4-hydroxy-, .gamma.-lactone
2(3H)-Furanone, dihydr-5-methyl-
(.+/-.)-4-Methylbutyrolactone
148666-EP2289879A1
148666-EP2374895A1
4,5-Dihydro-5-methyl-2(3H)-furanone
(.+/-.)-.gamma.-Valerolactone
5-17-09-00024 (Beilstein Handbook Reference)
2(3H)-Furanone, dihydro-5-methyl-, (.+/-.)-
IUPAC name
5-methyloxolan-2-one
SMILES
CC1CCC(=O)O1
Inchi
InChI=1S/C5H8O2/c1-4-2-3-5(6)7-4/h4H,2-3H2,1H3
Formula
C
5
H
8
O
2
PubChem ID
7921
Molweight
100.117
LogP
0.57
Atoms
15
Bonds
15
H-bond Acceptor
1
H-bond Donor
0
Chemical Classification
Lactone
Ketone
lactones
esters
heterocyclic compounds
mVOC Specific Details
MS-Links
MS-MS Spectrum 137189
MS-MS Spectrum 46256
MS-MS Spectrum 137187
MS-MS Spectrum 137188
MS-MS Spectrum 46255
MS-MS Spectrum 46254
1D-NMR-Links
1D NMR Spectrum 3784
1D NMR Spectrum 4043
Microorganisms emitting the compound
Kingdom
Species
Biological Function
Origin/Habitat
Reference
Bacteria
Pseudomonas Frederiksbergensis S04
na
phyllosphere of field-grown potato plants
Hunziker et al., 2015
Bacteria
Pseudomonas Vranovensis R01
na
rhizosphere of field-grown potato plants
Hunziker et al., 2015
Bacteria
Loktanella Sp. Bio-204
n/a
Dickschat et al., 2005_4
Bacteria
Salinispora Tropica CNB-440
na
marine sediment
Groenhagen et al., 2016
Bacteria
Collimonas Fungivorans Ter331
n/a
Garbeva et al., 2013
Bacteria
Collimonas Pratensis Ter91
n/a
Garbeva et al., 2013
Bacteria
Paenibacillus Sp. P4
na
rhizosphere of Marram grass in sandy dune soils, Netherlands
Garbeva et al., 2014
Bacteria
Dinoroseobacter Sp.
n/a
Schulz and Dickschat, 2007
Bacteria
Loktanella Sp.
n/a
Schulz and Dickschat, 2007
Bacteria
Nannocystis Exedens Subsp. Cinnabarina Na C29
n/a
Dickschat et al., 2007
Bacteria
Stigmatella Aurantiaca DW4/3-1
n/a
Dickschat et al., 2005_5
Bacteria
Stigmatella Aurantiaca Sg A15
n/a
Dickschat et al., 2005_5
Bacteria
Stigmatella Sp.
n/a
Schulz and Dickschat, 2007
Method
Kingdom
Species
Growth Medium
Applied Method
Verification
Bacteria
Pseudomonas Frederiksbergensis S04
LB medium
GC/MS
Yes
Bacteria
Pseudomonas Vranovensis R01
LB medium
GC/MS
Yes
Bacteria
Loktanella Sp. Bio-204
n/a
n/a
Bacteria
Salinispora Tropica CNB-440
seawater-based A1
GC/MS
Bacteria
Collimonas Fungivorans Ter331
sand supplemented with artificial root exudates
Headspace trapping/GC-MS
Bacteria
Collimonas Pratensis Ter91
sand supplemented with artificial root exudates
Headspace trapping/GC-MS
Bacteria
Paenibacillus Sp. P4
sand containing artificial root exudates
GC/MS
No
Bacteria
Dinoroseobacter Sp.
n/a
n/a
Bacteria
Loktanella Sp.
n/a
n/a
Bacteria
Nannocystis Exedens Subsp. Cinnabarina Na C29
n/a
n/a
Bacteria
Stigmatella Aurantiaca DW4/3-1
n/a
n/a
Bacteria
Stigmatella Aurantiaca Sg A15
n/a
n/a
Bacteria
Stigmatella Sp.
n/a
n/a
Undecanal
Mass-Spectra
Compound Details
Synonymous names
Hendecanaldehyde
Undecanaldehyde
Undecylaldehyde
Hendecanal
UNDECANAL
KMPQYAYAQWNLME-UHFFFAOYSA-N
Undecylic aldehyde
Undecyl aldehyde
n-Undecanal
Undecanal, analytical standard
n-Undecyl aldehyde
AC1L1QGJ
1-Undecanal
aldehyde C11 undecylic
1gt4
B6P0A9PSHN
Undecanal (natural)
AC1Q2VZ8
C11 aldehyde
ACMC-1C9IB
Undecanone, alpha-
UNII-B6P0A9PSHN
KSC176I9N
1e02
Undecanal, 97%
SCHEMBL22333
CTK0H6496
Aldehyde C-11
U0009
DB04093
NSC22578
WLN: VH10
AK122349
LS-3142
LP001419
SBB059873
DTXSID4021688
C-11 aldehyde, undecylic
Aldehyde C-11, undecylic
CHEMBL1236576
ZINC1595727
DSSTox_CID_1688
CHEBI:46202
API0004551
NSC-22578
NSC 22578
ANW-16473
CC-35541
AN-22702
Undecanal, FCC, >=96%
TRA0160394
KB-62198
DSSTox_GSID_21688
DSSTox_RID_76284
C-30889
MFCD00007016
LMFA06000064
RTR-002436
ST24031982
ST51046138
CS-W004300
TR-002436
AI3-05098
J-002779
AKOS009158017
FT-0631645
FEMA No. 3092
BRN 1753213
I14-13646
Tox21_200538
112-44-7
NCGC00258092-01
NCGC00248685-01
MCULE-2842613213
EINECS 203-972-6
CAS-112-44-7
IUPAC name
undecanal
SMILES
CCCCCCCCCCC=O
Inchi
InChI=1S/C11H22O/c1-2-3-4-5-6-7-8-9-10-11-12/h11H,2-10H2,1H3
Formula
C
1
1
H
2
2
O
PubChem ID
8186
Molweight
170.296
LogP
3.88
Atoms
34
Bonds
33
H-bond Acceptor
1
H-bond Donor
0
Chemical Classification
Aldehydes
mVOC Specific Details
MS-Links
MS-MS Spectrum 6947
MS-MS Spectrum 6949
MS-MS Spectrum 13620
MS-MS Spectrum 6948
MS-MS Spectrum 13621
MS-MS Spectrum 13619
1D-NMR-Links
1D NMR Spectrum 3800
1D NMR Spectrum 4065
Microorganisms emitting the compound
Kingdom
Species
Biological Function
Origin/Habitat
Reference
Bacteria
Streptococcus Mutans DSM 20523
as a biomarker for a breath test for detection of caries
Hertel et al., 2015
Bacteria
Burkholderia Cepacia LMG 1222
n/a
Blom et al., 2011
Bacteria
Burkholderia Cepacia LMG 1222 358
Rhizosphere
Blom et al., 2011
Bacteria
Burkholderia Gladioli LMG 2216
n/a
Blom et al., 2011
Bacteria
Burkholderia Lata LMG 22485
n/a
Blom et al., 2011
Bacteria
Burkholderia Lata LMG 6993
n/a
Blom et al., 2011
Bacteria
Burkholderia Phenoliruptrix LMG 22037
n/a
Blom et al., 2011
Bacteria
Burkholderia Pyrrocinia LMG 21822
n/a
Blom et al., 2011
Bacteria
Dinoroseobacter Shibae Strain DFL-27
n/a
Dickschat et al., 2005_4
Bacteria
Loktanella Sp. Bio-204
n/a
Dickschat et al., 2005_4
Bacteria
Serratia Plymuthica IC14
n/a
Blom et al., 2011
Bacteria
Serratia Proteamaculans B5a
n/a
Blom et al., 2011
Fungi
Ganoderma Lucidum
na
saprophytic on deciduous trees
Ziegenbein et al., 2006
Method
Kingdom
Species
Growth Medium
Applied Method
Verification
Bacteria
Streptococcus Mutans DSM 20523
Brain-Heart-Infusion agar
Tenaxâ„¢-trap/GC-MS
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 Gladioli LMG 2216
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 22485
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
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 Phenoliruptrix LMG 22037
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 and Angle
Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria
Dinoroseobacter Shibae Strain DFL-27
n/a
n/a
Bacteria
Loktanella Sp. Bio-204
n/a
n/a
Bacteria
Serratia Plymuthica IC14
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 Proteamaculans B5a
MR-VP
Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Fungi
Ganoderma Lucidum
na
GC/MS
No
Tetradecan-1-ol
Mass-Spectra
Compound Details
Synonymous names
tetradecylalcohol
Tetradecanol
HLZKNKRTKFSKGZ-UHFFFAOYSA-N
Tetradecyl alcohol
1-Hydroxytetradecane
Myristic alcohol
Myristyl alcohol
Myristyl cetyl alcohol
n-Tetradecanol
n-Tetradecyl alcohol
1-TETRADECANOL
Lanette K
Loxanol V
tetradecan1-ol
Tetradecanol-1
AC1L1QIG
1-Tetradecyl alcohol
Lanette Wax KS
AC1Q2W5U
AC1Q2W5V
AC1Q7CQ3
C14 alcohol
n-Tetradecanol-1
Tetradecan-1-ol
ACMC-1BY8P
kalcohl 40
Lanette 14
Lorol C14
Adol 18
Alfol 14
Epal 14
KSC177C3R
Myristyl Alcohol, pharmaceutical secondary standard; traceable to USP
UNII-2C8M6XLB5C component HLZKNKRTKFSKGZ-UHFFFAOYSA-N
CHEMBL24022
Dehydag wax 14
NSC8549
SCHEMBL20286
Tetradecanol (7CI)
Alcohol(C14)
Alcohols, C14
B0251
CTK0H7138
HMDB11638
Myristyl alcohol (NF)
Myristyl alcohol [NF]
n-Tetradecan-1-ol
Philcohol 1400
Dytol R-52
Kalcohl 4098
Kalcol 4098
Lorol C 14
UNII-135SF8G7FQ component HLZKNKRTKFSKGZ-UHFFFAOYSA-N
UNII-S4827SZE3L component HLZKNKRTKFSKGZ-UHFFFAOYSA-N
Conol 1495
D05097
Fatty alcohol(C14)
HSDB 5168
V42034O9PU
WLN: Q14
AK114207
BC677883
DTXSID9026926
LP002953
LS-2972
Myristyl alcohol, United States Pharmacopeia (USP) Reference Standard
NSC 8549
NSC-8549
SBB060166
STL453593
UNII-B1K89384RJ component HLZKNKRTKFSKGZ-UHFFFAOYSA-N
1-Tetradecanol, 97%
C10-16 Alcohols
C12-16 Alcohols
C14-15 alcohol
CHEBI:77417
DSSTox_CID_6926
UNII-V42034O9PU
ZINC1644076
AN-43149
ANW-16516
BP-30124
DSSTox_GSID_26926
ST2419991
TRA0009129
DSSTox_RID_78257
Fatty alcohol (C14)
LMFA05000041
MFCD00004757
Nacol 14-95
ACM27196005
AI3-00943
CS-W004294
KB-161504
RTR-002470
ST51046400
TR-002470
AKOS009031495
Alcohols, C10-16
Alcohols, C12-15
Alcohols, C12-16
Alcohols, C14-15
EPA Pesticide Chemical Code 001510
J-002824
(C14-C18)Alkyl alcohol
BRN 1742652
FT-0608311
I14-17890
Tox21_201842
Tox21_300538
112-72-1
(C10-C16) Alkyl alcohol
(C12-C16) Alkyl alcohol
(C14-C18) Alkyl alcohol
(C14-C18)-Alkyl alcohol
8032-14-2
MCULE-8719320111
Mixed fatty alcohols (C10-C16)
NCGC00164345-01
NCGC00164345-02
NCGC00164345-03
NCGC00254322-01
NCGC00259391-01
CAS-112-72-1
EINECS 204-000-3
EINECS 267-009-1
EINECS 267-019-6
EINECS 268-107-7
EINECS 269-790-4
EINECS 272-490-6
EINECS 275-983-4
52439-75-5
60650-34-2
62683-39-0
63393-82-8
67762-41-8
67762-42-9
68002-95-9
68855-56-1
71750-71-5
75782-87-5
1-Tetradecanol, 97% 100g
EC 616-261-4
SDA 15-060-00
1-Tetradecanol, Selectophore(TM), >=99.0%
1-Tetradecanol, Vetec(TM) reagent grade, 97%
126339-59-1
126339-60-4
150138-88-8
179607-28-4
189021-36-1
209343-53-3
MolPort-001-792-071
Ea paragraph sign(1)Thorn cent (1/4)
1-Tetradecanol, purum, >=95.0% (GC)
67905-32-2 (aluminum salt)
(C14-C22) and (C16-C22)Unsaturated alkylalcohol
F7FCB87C-0FA4-412A-BC8C-BE5C952BC1E0
4-01-00-01864 (Beilstein Handbook Reference)
Alcohols, C14-22 and C16-22-unsatd.
IUPAC name
tetradecan-1-ol
SMILES
CCCCCCCCCCCCCCO
Inchi
InChI=1S/C14H30O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15/h15H,2-14H2,1H3
Formula
C
1
4
H
3
0
O
PubChem ID
8209
Molweight
214.393
LogP
5.25
Atoms
45
Bonds
44
H-bond Acceptor
1
H-bond Donor
1
Chemical Classification
Alcohols
mVOC Specific Details
Volatilization
The Henry's Law constant for 1-tetradecanol is reported as 1.04X10-4 atm-cu m/mole(1). This Henry's Law constant indicates that 1-tetradecanol is expected to volatilize from water surfaces(2). Based on this Henry's Law constant, the volatilization half-life from a model river (1 m deep, flowing 1 m/sec, wind velocity of 3 m/sec)(2) is estimated as 17 hours(SRC). The volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec)(2) is estimated as 10 days(SRC). However, volatilization from water surfaces is expected to be attenuated by adsorption to suspended solids and sediment in the water column. The estimated volatilization half-life from a model pond is 20-55 months if adsorption is considered(3). 1-Tetradecanol's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). 1-Tetradecanol is not expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 1.1X10-4 mm Hg(4).
Literature:
(1) Yaws CL et al; Waste Manag 17: 541-7 (1997) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (3) US EPA; EXAMS II Computer Simulation (1987) (4) Daubert TE, Danner RP; Physical and Thermodynamic Properties of Pure Chemicals Data Compilation Washington, DC: Taylor and Francis (1989)
Solubility
In water, 1.91X10-1 mg/L at 25 deg C
Literature:
Yalkowsky, S.H., He, Yan, Jain, P. Handbook of Aqueous Solubility Data Second Edition. CRC Press, Boca Raton, FL 2010, p. 1037
Literature:
#In water, 0.30 mg/L at 25 deg C
Literature:
Yaws CL et al; Waste Manag 17: 541-7 (1997)
Literature:
#Very soluble in ethanol, ether, acetone, benzene, chloroform
Literature:
Haynes, W.M. (ed.). CRC Handbook of Chemistry and Physics. 95th Edition. CRC Press LLC, Boca Raton: FL 2014-2015, p. 3-498
Literature:
#Soluble in ether, slightly soluble in alcohol
Literature:
O'Neil, M.J. (ed.). The Merck Index - An Encyclopedia of Chemicals, Drugs, and Biologicals. Cambridge, UK: Royal Society of Chemistry, 2013., p. 1180
Soil Adsorption
Koc values of 18,197-26,303 were reported for 1-tetradecanol in humic acid(1). According to a classification scheme(2), this Koc range suggests that 1-dodecanol is expected to be immobile in soil. Koc values of 5248-12,882, 19,953-32,256, 23,320-64,060 and 44,136-70,202 were reported for 1-tetradecanol in activated sludge, sediment, suspended solids and suspended solids with activated sludge, respectively(1).
Literature:
(1) vanCompernolle R et al; Ecotox Environ Saf 64: 61-74 (2006) (2) Swann RL et al; Res Rev 85: 17-28 (1983)
Vapor Pressure
Pressure
Reference
1.1X10-4 mm Hg at 25 deg C
Daubert, T.E., R.P. Danner. Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, D.C.: Taylor and Francis, 1989.
MS-Links
MS-MS Spectrum 87342
MS-MS Spectrum 149827
MS-MS Spectrum 149826
MS-MS Spectrum 149828
MS-MS Spectrum 87343
MS-MS Spectrum 87344
Microorganisms emitting the compound
Kingdom
Species
Biological Function
Origin/Habitat
Reference
Bacteria
Bacillus Megaterium USB2103
na
rhizosphere of bean plants, southern Italy
Giorgio et al., 2015
Bacteria
Escherichia Coli
n/a
Tait et al., 2014
Bacteria
Klebsiella Pneumoniae
n/a
Tait et al., 2014
Bacteria
Loktanella Sp. Bio-204
n/a
Dickschat et al., 2005_4
Bacteria
Staphylococcus Aureus
n/a
Tait et al., 2014
Bacteria
Nannocystis Exedens Na EB37
n/a
Dickschat et al., 2007
Bacteria
Nannocystis Exedens Subsp. Cinnabarina Na C29
n/a
Dickschat et al., 2007
Bacteria
Stigmatella Aurantiaca Sg A15
n/a
Dickschat et al., 2005_5
Bacteria
Enterobacter Cloacae
n/a
Arnold and Senter, 1998
Bacteria
Salmonella Enteritidis
n/a
Arnold and Senter, 1998
Method
Kingdom
Species
Growth Medium
Applied Method
Verification
Bacteria
Bacillus Megaterium USB2103
King's B Agar
SPME-GC/MS
No
Bacteria
Escherichia Coli
BHI Broth/ TS Broth/Glucose EF base broth
GC-MS /Polar and non-polar GC Column
Bacteria
Klebsiella Pneumoniae
BHI Broth/ TS Broth/Glucose EF base broth
GC-MS /Polar and non-polar GC Column
Bacteria
Loktanella Sp. Bio-204
n/a
n/a
Bacteria
Staphylococcus Aureus
BHI Broth/ TS Broth/Glucose EF base broth
GC-MS /Polar and non-polar GC Column
Bacteria
Nannocystis Exedens Na EB37
n/a
n/a
Bacteria
Nannocystis Exedens Subsp. Cinnabarina Na C29
n/a
n/a
Bacteria
Stigmatella Aurantiaca Sg A15
n/a
n/a
Bacteria
Enterobacter Cloacae
HS-SPME/GC-MS
Bacteria
Salmonella Enteritidis
HS-SPME/GC-MS
2-phenylacetonitrile
Mass-Spectra
Compound Details
Synonymous names
Benzeneacetonitrile
Phenylacetonitrile
Phenacetonitrile
alpha-phenylacetonitrile
benzylcyanide
Benzylkyanid
Benzylnitrile
benzene acetonitrile
benzene-acetonitrile
Phenyl-acetonitrile
alpha-Cyanotoluene
alpha-Tolunitrile
omega-Cyanotoluene
Phenylacetonitrile, liquid
SUSQOBVLVYHIEX-UHFFFAOYSA-N
2-Phenylacetonitrile
2-phenylethanenitrile
aceticacid,phenyl-nitrile
A-TOLUNITRILE
BENZYL CYANIDE
Benzyl nitrile
benzyl-cyanide
(Cyanomethyl)benzene
acetonitrile,phenyl-
Phenyl acetyl nitrile
2-phenyl-acetonitrile
AC1L1RPP
Benzyl cyanide, analytical standard
Acetonitrile, phenyl-
C8H7N
.alpha.-Cyanotoluene
.alpha.-Tolunitrile
.omega.-Cyanotoluene
AC1Q4S1D
Benzylkyanid [Czech]
METHYL, CYANOPHENYL-
Acetic acid, phenyl-nitrile
ACMC-1C0PN
BENZYL CYANIDE-13C
KSC175C3P
NSC3407
PubChem20468
SCHEMBL37831
UN2470
WLN: NC1R
Benzyl cyanide, >=99%
CTK0H5137
P0128
Toluene, alpha-cyano-
AS01366
Benzyl cyanide, 98%
LS-817
RP19286
USAF KF-21
23G40PRP93
C16074
CCRIS 4698
HSDB 2103
CHEMBL3560735
DTXSID2021492
NSC-3407
NSC118418
OR034299
OR218332
OR218333
OR286093
OR377898
SBB058386
UN 2470
A807640
CHEBI:25979
DSSTox_CID_1492
UNII-23G40PRP93
ZINC1666748
AN-23174
ANW-20559
CJ-26987
DEA Code 8735
DSSTox_GSID_21492
KB-47802
SC-26879
TRA0004632
DSSTox_RID_76184
MFCD00001894
ZINC01666748
AI3-04975
DB-004016
NSC 118418
NSC-118418
RTC-061401
ST51017243
AKOS000118943
J-519675
S01-0547
Toluene, .alpha.-cyano-
Z57131036
FT-0636686
FT-0657342
LABOTEST-BB LT00891699
OTAVA-BB 1519434
Tox21_200217
140-29-4
F0001-0481
MCULE-3500109780
NCGC00090854-01
NCGC00090854-02
NCGC00257771-01
CAS-140-29-4
EINECS 205-410-5
Phenylacetonitrile, liquid [UN2470] [Poison]
MolPort-001-768-890
Phenylacetonitrile, liquid [UN2470] [Poison]
InChI=1/C8H7N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6H
IUPAC name
2-phenylacetonitrile
SMILES
C1=CC=C(C=C1)CC#N
Inchi
InChI=1S/C8H7N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6H2
Formula
C
8
H
7
N
PubChem ID
8794
Molweight
117.151
LogP
1.67
Atoms
16
Bonds
16
H-bond Acceptor
1
H-bond Donor
0
Chemical Classification
Benzenoids
N-Compounds
nitrogen compounds
nitriles
mVOC Specific Details
Volatilization
The Henry's Law constant for benzyl cyanide is estimated as 1.4X10-4 atm-cu m/mole(SRC) derived from its vapor pressure, 8.9X10-2 mm Hg(1), and water solubility, 100 mg/L(2). This Henry's Law constant indicates that benzyl cyanide is expected to volatilize from water surfaces(3). Based on this Henry's Law constant, the volatilization half-life from a model river (1 m deep, flowing 1 m/sec, wind velocity of 3 m/sec)(3) is estimated as 5.7 hours(SRC). The volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec)(3) is estimated as 6.4 days(SRC). Benzyl cyanide's estimated Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). Benzyl cyanide is not expected to volatilize from dry soil surfaces(SRC) based upon its vapor pressure(1).
Literature:
(1) O'Neil MJ, ed; The Merck Index. 13th ed Whitehouse Station, NJ: Merck and Co., Inc., p.194 (2001) (2) Chemicals Inspection and Testing Institute; Biodegradation and bioaccumulation data of existing chemicals based on the CSCL Japan. Japan Chemical Industry Ecology - Toxicology and Information Center. ISBN 4-89074-101-1 (1992) (3) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990)
Soil Adsorption
The Koc of benzyl cyanide is estimated as 170(SRC), using a log Kow of 1.56(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that benzyl cyanide is expected to have moderate mobility in soil.
Literature:
(1) Hansch C et al; Exploring QSAR. Hydrophobic, Electronic, and Steric Constants. ACS Prof Ref Book. Heller SR, consult. ed., Washington, DC: Amer Chem Soc p. 39 (1995) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 4-9 (1990) (3) Swann RL et al; Res Rev 85: 17-28 (1983)
Vapor Pressure
Pressure
Reference
0.089 mm Hg at 25 deg C /Extrapolated/
O'Neil, M.J. (ed.). The Merck Index - An Encyclopedia of Chemicals, Drugs, and Biologicals. 13th Edition, Whitehouse Station, NJ: Merck and Co., Inc., 2001., p. 194
MS-Links
MS-MS Spectrum 152207
MS-MS Spectrum 47146
MS-MS Spectrum 47145
MS-MS Spectrum 152205
MS-MS Spectrum 47147
MS-MS Spectrum 152206
Microorganisms emitting the compound
Kingdom
Species
Biological Function
Origin/Habitat
Reference
Bacteria
Dinoroseobacter Shibae Strain DFL-27
n/a
Dickschat et al., 2005_4
Bacteria
Loktanella Sp. Bio-204
n/a
Dickschat et al., 2005_4
Bacteria
Myxobacterium Spp.
n/a
Dickschat et al., 2004
Bacteria
Streptomyces Sp. GWS-BW-H5.
n/a
Dickschat et al., 2005_2
Bacteria
Nannocystis Exedens Na EB37
n/a
Dickschat et al., 2007
Bacteria
Nannocystis Exedens Subsp. Cinnabarina Na C29
n/a
Dickschat et al., 2007
Fungi
Botrytis Cinerea
Kikuchi et al. 1983
Bacteria
Serratia Plymuthica 3Re4-18
n/a
Kai et al., 2007
Method
Kingdom
Species
Growth Medium
Applied Method
Verification
Bacteria
Dinoroseobacter Shibae Strain DFL-27
n/a
n/a
Bacteria
Loktanella Sp. Bio-204
n/a
n/a
Bacteria
Myxobacterium Spp.
n/a
n/a
Bacteria
Streptomyces Sp. GWS-BW-H5.
n/a
n/a
Bacteria
Nannocystis Exedens Na EB37
n/a
n/a
Bacteria
Nannocystis Exedens Subsp. Cinnabarina Na C29
n/a
n/a
Fungi
Botrytis Cinerea
no
Bacteria
Serratia Plymuthica 3Re4-18
n/a
n/a
6-methylhept-5-en-2-one
Mass-Spectra
Compound Details
Synonymous names
Methylheptenone
UHEPJGULSIKKTP-UHFFFAOYSA-N
Sulcatone
0VT
AC1L1TZM
ACMC-1BRGW
Heptenone, methyl-
KSC495C6F
CHEMBL46340
CTK3J5162
X5960
M0252
SCHEMBL157735
NSC66569
NSC15294
ZINC896810
HSDB 5565
C07287
AK116810
Jsp000828
BBL027733
DTXSID5021629
LP088129
LS-2930
ZB015110
STK801685
OR025066
DSSTox_CID_1629
M-7412
CHEBI:16310
NSC-66569
DSSTox_GSID_21629
CJ-04497
TRA0077074
ST2412448
AN-23441
AN-22632
NSC-15294
NSC 15294
AJ-24254
LMFA12000039
ZINC00896810
MFCD00008905
DSSTox_RID_76244
BB_NC-0183
448353S93V
DB-040945
TR-002204
AI3-05639
KB-199571
RTR-002204
W-108682
AKOS006034959
BRN 1741705
FEMA No. 2707
FT-0621226
6-methylheptan-5-ene-2-one
UNII-448353S93V
2-Oxo-6-methylhept-5-ene
2-Methyl-6-oxo-2-heptene
6-Methyl-5-heptene-2-one
I14-17859
6-METHYL-5-HEPTEN-2-ONE
6-Methyl-5-Hepten-2-One Natural
6-Methylhept-5-en-2-one
Tox21_201381
Tox21_302899
2-Methyl-2-hepten-6-one
409-02-9
110-93-0
NCGC00256420-01
NCGC00258932-01
NCGC00249039-01
MCULE-3832720881
6-Methyl-5-hepten-2-one, analytical standard
CAS-110-93-0
EINECS 203-816-7
EINECS 206-990-2
6-methyl-hept-5-en-2-one
2-methyl-hept-2-en-6-one
6-Methyl hept-5-en-2-one
132958-67-9
129085-68-3
MolPort-001-788-424
5-HEPTEN-2-ONE, 6-METHYL-
6-Methyl-5-hepten-2-one (natural)
6-Methyl-5-hepten-2-one, 99%
4-01-00-03493 (Beilstein Handbook Reference)
6-Methyl-5-hepten-2-one, natural, >=98%, FCC
6-Methyl-5-hepten-2-one, >=98%, FCC, FG
6-Methyl-5-hepten-2-one, natural, >=98.0%, FCC
IUPAC name
6-methylhept-5-en-2-one
SMILES
CC(=CCCC(=O)C)C
Inchi
InChI=1S/C8H14O/c1-7(2)5-4-6-8(3)9/h5H,4,6H2,1-3H3
Formula
C
8
H
1
4
O
PubChem ID
9862
Molweight
126.199
LogP
2.02
Atoms
23
Bonds
22
H-bond Acceptor
1
H-bond Donor
0
Chemical Classification
Alkenes
Ketones
terpenes
mVOC Specific Details
Boiling Point
Degree
Reference
173 DEG C @ 760 MM HG
Weast, R.C. (ed.). Handbook of Chemistry and Physics. 60th ed. Boca Raton, Florida: CRC Press Inc., 1979., p. C-330
Solubility
INSOL IN WATER; SOL IN ALL PROP WITH ALCOHOL, ETHER
Literature:
Weast, R.C. (ed.). Handbook of Chemistry and Physics. 60th ed. Boca Raton, Florida: CRC Press Inc., 1979., p. C-330
MS-Links
MS-MS Spectrum 22610
MS-MS Spectrum 21059
MS-MS Spectrum 21061
MS-MS Spectrum 22612
MS-MS Spectrum 22611
MS-MS Spectrum 21060
1D-NMR-Links
1D NMR Spectrum 4058
1D NMR Spectrum 3796
Microorganisms emitting the compound
Kingdom
Species
Biological Function
Origin/Habitat
Reference
Bacteria
Streptomyces
Jones et al. eLife 2017;6:e21738.
Bacteria
Calothrix Parietina PCC 6303
n/a
Hoeckelmann et al., 2004
Bacteria
Cyanobacteria
n/a
Hoeckelmann et al., 2004
Bacteria
Dinoroseobacter Shibae Strain DFL-27
n/a
Dickschat et al., 2005_4
Bacteria
Loktanella Sp. Bio-204
n/a
Dickschat et al., 2005_4
Bacteria
Myxobacterium Spp.
n/a
Dickschat et al., 2004
Bacteria
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
Rivularia Sp.
n/a
Hoeckelmann et al., 2004
Bacteria
Saccharomonospora Rectivirgula DSM 43113
na
soil
Wilkins, 1996
Bacteria
Saccharomonospora Viridis DSM 43017
na
soil
Wilkins, 1996
Bacteria
Thermoactinomyces Vulgaris DSM 43016
na
soil
Wilkins, 1996
Bacteria
Tolypothrix Distorta
n/a
Hoeckelmann et al., 2004
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
Trichodema Pseudokoningii
n/a
Wheatley et al., 1997
Fungi
Trichodema Viride
n/a
Wheatley et al., 1997
Fungi
Trichoderma Viride
Hung et al., 2013
Fungi
Ganoderma Lucidum
na
saprophytic on deciduous trees
Ziegenbein et al., 2006
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
Actinomycetes Spp.
n/a
Schulz and Dickschat, 2007
Bacteria
Calothrix Spp.
n/a
Schulz and Dickschat, 2007
Bacteria
Myxococcus Xanthus
n/a
Schulz and Dickschat, 2007
Bacteria
Phormidium Sp.
n/a
Schulz and Dickschat, 2007
Bacteria
Plectonema
n/a
Schulz and Dickschat, 2007
Bacteria
Rivularia Sp.
n/a
Schulz and Dickschat, 2007
Bacteria
Tolypothrix
n/a
Schulz and Dickschat, 2007
Method
Kingdom
Species
Growth Medium
Applied Method
Verification
Bacteria
Streptomyces
YPD agar
GCxGC-TOFMS
no
Bacteria
Calothrix Parietina PCC 6303
n/a
n/a
Bacteria
Cyanobacteria
n/a
n/a
Bacteria
Dinoroseobacter Shibae Strain DFL-27
n/a
n/a
Bacteria
Loktanella Sp. Bio-204
n/a
n/a
Bacteria
Myxobacterium Spp.
n/a
n/a
Bacteria
Phormidium Sp.
n/a
n/a
Bacteria
Plectonema Notatum
n/a
n/a
Bacteria
Plectonema Sp.
n/a
n/a
Bacteria
Rivularia Sp.
n/a
n/a
Bacteria
Saccharomonospora Rectivirgula DSM 43113
Nutrient agar CM3
GC/MS
Bacteria
Saccharomonospora Viridis DSM 43017
Nutrient agar CM3
GC/MS
Bacteria
Thermoactinomyces Vulgaris DSM 43016
Nutrient agar CM3
GC/MS
Bacteria
Tolypothrix Distorta
n/a
n/a
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
Trichodema Pseudokoningii
Malt extract
GC/MS
Fungi
Trichodema Viride
Malt extract
GC/MS
Fungi
Trichoderma Viride
Malt extract agar
Headspace volatiles collected with colomn/TD-GC-MS
Yes
Fungi
Ganoderma Lucidum
na
GC/MS
No
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
Actinomycetes Spp.
n/a
n/a
Bacteria
Calothrix Spp.
n/a
n/a
Bacteria
Myxococcus Xanthus
n/a
n/a
Bacteria
Plectonema
n/a
n/a
Bacteria
Tolypothrix
n/a
n/a
Cyclohepta-2,4,6-trien-1-one
Mass-Spectra
Compound Details
Synonymous names
Cycloheptatrienone
QVWDCTQRORVHHT-UHFFFAOYSA-N
Tropone
Tropon
CO48X7SUFH
AC1L1W5B
UNII-CO48X7SUFH
Tropone, 97%
SCHEMBL316824
SBB057378
OR281032
OR028099
ZINC2034873
A829875
KB-62182
FCH1115317
DTXSID60202169
CJ-31945
ZINC02034873
MFCD00014331
C-51753
ST50998275
AKOS024365345
S14-1147
FT-0632343
2,4,6-CYCLOHEPTATRIEN-1-ONE
2,4,6-Cycloheptatriene-1-one
1-cyclohepta-2,4,6-trienone
539-80-0
MCULE-5628531135
cyclohepta-2,4,6-trien-1-one
EINECS 208-725-6
MolPort-003-928-616
InChI=1/C7H6O/c8-7-5-3-1-2-4-6-7/h1-6
IUPAC name
cyclohepta-2,4,6-trien-1-one
SMILES
C1=CC=CC(=O)C=C1
Inchi
InChI=1S/C7H6O/c8-7-5-3-1-2-4-6-7/h1-6H
Formula
C
7
H
6
O
PubChem ID
10881
Molweight
106.124
LogP
1.33
Atoms
14
Bonds
14
H-bond Acceptor
1
H-bond Donor
0
Chemical Classification
Alkenes
Ketones
mVOC Specific Details
Microorganisms emitting the compound
Kingdom
Species
Biological Function
Origin/Habitat
Reference
Bacteria
Arthrobacter Agilis UMCV2
na
rhizosphere of maize plants
Velázquez-Becerra et al.,2011
Bacteria
Azoarcus Evansii
n/a
Schulz and Dickschat, 2007
Bacteria
Loktanella Sp.
n/a
Schulz and Dickschat, 2007
Bacteria
Loktanella Sp. Bio-204
n/a
Dickschat et al., 2005_4
Method
Kingdom
Species
Growth Medium
Applied Method
Verification
Bacteria
Arthrobacter Agilis UMCV2
LB medium
SPME-GC/MS
No
Bacteria
Azoarcus Evansii
n/a
n/a
Bacteria
Loktanella Sp.
n/a
n/a
Bacteria
Loktanella Sp. Bio-204
n/a
n/a
1-phenylpropane-1,2-dione
Mass-Spectra
Compound Details
Synonymous names
Phenylmethyldiketone
Methylphenylglyoxal
Pyruvophenone
Acetylbenzoyl
Benzoylacetyl
BVQVLAIMHVDZEL-UHFFFAOYSA-N
alpha-keto-propiophenone
Phenyl methyl diketone
Methyl phenyl diketone
Acetyl benzoyl
Methyl phenyl glyoxal
Benzoyl methyl ketone
ACMC-1ATOH
ZB5XA3GD0I
UNII-ZB5XA3GD0I
KSC494S9L
AC1L1X71
Phenyl-1,2-Propanedione
NSC7643
P0210
BDBM22724
CTK3J4995
CHEMBL192258
NE10607
SCHEMBL180411
C17268
CCRIS 6297
AK116651
OR108656
OR011085
DTXSID3060372
DNC005431
SCHEMBL8670415
NSC-7643
SBB064017
NSC 7643
CHEBI:63552
A831668
ZINC1683675
1-PHENYL-1,2-PROPANEDIONE
1-Phenylpropane-1,2-dione
1-phenyl-1,2-dioxopropane
KB-13080
AN-21476
ST2415466
3-Phenyl-2,3-propanedione
CJ-27768
CJ-06351
SC-81678
AB1006062
AJ-29774
ANW-32826
ZINC01683675
1-phenyl-1,2-propandione
MFCD00008755
RT-002303
ST45024211
AI3-23868
AM20040761
DB-003204
LS-179806
W-105429
AKOS003382258
4CH-014605
1-phenyl-1,2-propane dione
1-Phenyl-propane-1,2-dione
FEMA No. 3226
FT-0608215
579-07-7
1,2-Propanedione, 1-phenyl-
MCULE-5571144917
EINECS 209-435-2
30581-69-2
1-Phenyl-1,2-propanedione, 99%
MolPort-001-780-114
1-Phenyl-1,2-propanedione, 98%, FG
InChI=1/C9H8O2/c1-7(10)9(11)8-5-3-2-4-6-8/h2-6H,1H
IUPAC name
1-phenylpropane-1,2-dione
SMILES
CC(=O)C(=O)C1=CC=CC=C1
Inchi
InChI=1S/C9H8O2/c1-7(10)9(11)8-5-3-2-4-6-8/h2-6H,1H3
Formula
C
9
H
8
O
2
PubChem ID
11363
Molweight
148.161
LogP
1.82
Atoms
19
Bonds
19
H-bond Acceptor
2
H-bond Donor
0
Chemical Classification
Benzenoids
Ketones
mVOC Specific Details
MS-Links
MS-MS Spectrum 170688
MS-MS Spectrum 170689
MS-MS Spectrum 104412
MS-MS Spectrum 170690
MS-MS Spectrum 104414
MS-MS Spectrum 104413
Microorganisms emitting the compound
Kingdom
Species
Biological Function
Origin/Habitat
Reference
Bacteria
Loktanella Sp. Bio-204
n/a
Dickschat et al., 2005_4
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
Loktanella Sp.
n/a
Schulz and Dickschat, 2007
Method
Kingdom
Species
Growth Medium
Applied Method
Verification
Bacteria
Loktanella Sp. Bio-204
n/a
n/a
Bacteria
Burkholderia Ambifaria LMG 17828
Luria-Bertani medium, Malt Extract
n/a
Bacteria
Burkholderia Ambifaria LMG 19182
Luria-Bertani medium, Malt Extract
n/a
Bacteria
Loktanella Sp.
n/a
n/a
Methyl Furan-2-carboxylate
Mass-Spectra
Compound Details
Synonymous names
HDJLSECJEQSPKW-UHFFFAOYSA-N
Methyl pyromucate
METHYL FUROATE
Methyl 2-furancarboxylate
Methyl 2-furylcarboxylate
Pyromucic acid methyl ester
Furancarboxylic acid, methyl ester
Furoic acid methyl ester
2-Furancarboxylic Acid Methyl Ester
Methyl furan-2-carboxylate
2-(Methoxycarbonyl)furan
Methyl 2-furoate
METHYL-2-FUROATE
AC1L1YE9
2-methyl furate
ACMC-1BVH2
O9A8D29YDE
PubChem7090
M650
KSC493E6P
Furoic acid, methyl ester
UNII-WS10TS94NA component HDJLSECJEQSPKW-UHFFFAOYSA-N
furan-2-carboxylic acid methyl
Methyl .alpha.-furoate
UNII-O9A8D29YDE
2-furan carboxylic acid methyl ester
furan-2-carboxylic acid methyl ester
2-Furancarboxylic acid, methyl ester
F0075
2-Furoic acid methyl ester
CTK3J3267
RL04304
RP19666
SCHEMBL363937
NSC35551
VZ32543
CCRIS 2158
ZINC388192
HE000442
DTXSID7060598
STK397389
ZB011347
LS-2926
Furan-.alpha.-carboxylic acid methyl ester
BC218745
SBB059585
WLN: T5OJ BVO1
M-6041
2-FUROIC ACID, METHYL ESTER
AJ-20482
NSC-35551
NSC 35551
SC-50813
ST2413494
TRA0032626
TRA0065124
AK-73007
BR-73007
KB-86363
ANW-75614
AN-21620
MFCD00003236
ZINC00388192
ST50715784
RTR-021059
TR-021059
Methyl 2-furoate, 98%
KB-114546
DB-003714
AM20100488
AI3-23585
Q-100703
I14-1083
AKOS000120062
FT-0612467
BRN 0111110
FEMA No. 2703
I14-23319
I14-21911
I14-13671
611-13-2
Methyl 2-furoate, >=98%, FG
MCULE-5445948487
EINECS 210-254-6
Methyl 2-furoate, natural, 99%, FG
MolPort-001-769-056
5-18-06-00103 (Beilstein Handbook Reference)
IUPAC name
methyl furan-2-carboxylate
SMILES
COC(=O)C1=CC=CO1
Inchi
InChI=1S/C6H6O3/c1-8-6(7)5-3-2-4-9-5/h2-4H,1H3
Formula
C
6
H
6
O
3
PubChem ID
11902
Molweight
126.111
LogP
1.04
Atoms
15
Bonds
15
H-bond Acceptor
1
H-bond Donor
0
Chemical Classification
Furan
Esters
furans
ethers
heterocyclic compounds
mVOC Specific Details
MS-Links
MS-MS Spectrum 9533
MS-MS Spectrum 16206
MS-MS Spectrum 9535
MS-MS Spectrum 16205
MS-MS Spectrum 16207
MS-MS Spectrum 9534
1D-NMR-Links
1D NMR Spectrum 3927
1D NMR Spectrum 4206
Microorganisms emitting the compound
Kingdom
Species
Biological Function
Origin/Habitat
Reference
Bacteria
Loktanella Sp.
n/a
Schulz and Dickschat, 2007
Bacteria
Nannocystis Exedens Na EB37
n/a
Dickschat et al., 2007
Bacteria
Nannocystis Exedens Subsp. Cinnabarina Na C29
n/a
Dickschat et al., 2007
Fungi
Armillaria Mellea
n/a
Mueller et al., 2013
Fungi
Pholiota Squarrosa
n/a
Mueller et al., 2013
Fungi
Stropharia Rugosoannulata
n/a
Mueller et al., 2013
Fungi
Trichoderma Viride
n/a
Mueller et al., 2013
Fungi
Verticillium Longisporum
n/a
Mueller et al., 2013
Bacteria
Salinispora Tropica CNB-440
na
marine sediment
Groenhagen et al., 2016
Bacteria
Loktanella Sp. Bio-204
n/a
Dickschat et al., 2005_4
Method
Kingdom
Species
Growth Medium
Applied Method
Verification
Bacteria
Loktanella Sp.
n/a
n/a
Bacteria
Nannocystis Exedens Na EB37
n/a
n/a
Bacteria
Nannocystis Exedens Subsp. Cinnabarina Na C29
n/a
n/a
Fungi
Armillaria Mellea
Melin-Nor krans synthetic medium (modified)
Headspace trapping ( using stir bar sorptive extraction )/ GC-MS
Fungi
Pholiota Squarrosa
Melin-Nor krans synthetic medium (modified)
Headspace trapping ( using stir bar sorptive extraction )/ GC-MS
Fungi
Stropharia Rugosoannulata
Melin-Nor krans synthetic medium (modified)
Headspace trapping ( using stir bar sorptive extraction )/ GC-MS
Fungi
Trichoderma Viride
Melin-Nor krans synthetic medium (modified)
Headspace trapping ( using stir bar sorptive extraction )/ GC-MS
Fungi
Verticillium Longisporum
Melin-Nor krans synthetic medium (modified)
Headspace trapping ( using stir bar sorptive extraction )/ GC-MS
Bacteria
Salinispora Tropica CNB-440
seawater-based A1
GC/MS
Bacteria
Loktanella Sp. Bio-204
n/a
n/a
5-ethyloxolan-2-one
Mass-Spectra
Compound Details
Synonymous names
gamma-Ethylbutyrolactone
gamma-Hexanolactone
gamma-Hexalactone
Tonkalide
Toukalide
JBFHTYHTHYHCDJ-UHFFFAOYSA-N
gamma-Caprolactone
Gamma Hexalactone
gamma-Ethyl-gamma-butyrolactone
4-Hydroxyhexanoate
4-Ethylbutanolide
gamma-Hexalactone, analytical standard
6-Caprolactone
gamma-Ethyl-n-butyrolactone
AC1Q2UAO
4-Hexanolide
.gamma.-Ethylbutyrolactone
4-Hydroxyhexanoic acid lactone
4-hydroxy-Hexanoate
.gamma.-Hexanolactone
AC1L20AJ
.gamma.-Caprolactone
.gamma.-Hexalactone
Hexan-4-olide
4-hydroxy-Hexanoic acid lactone
5-Ethyltetrahydro-2-furanone
5-ethyltetrahydrofuran-2-one
hexa-4-olide
R375
Hexanolide-1,4
OR6050
SCHEMBL36360
4-hydroxy-Hexanoic acid gamma-lactone
4-ethylbutanolide (gamma-hexalactone)
gamma-Caprolactone, 98%
HMDB03843
.gamma.-Ethyl-n-butyrolactone
CHEMBL192458
5-ethyloxolan-2-one
NSC24255
4-Ethyl-4-hydroxybutanoic acid lactone
4-Ethyl-4-butanolide
2 -FURANONE,5-ETHYLDIHYDRO
HE009156
HE380588
NSC134769
LS-2794
DTXSID8041298
AK129859
Hexanoic acid, .gamma.-lactone
CHEBI:85235
DSSTox_GSID_41298
TL8004876
NSC 24255
KB-52227
NSC-24255
AN-22087
.gamma.-Ethyl-.gamma.-butyrolactone
MFCD00005401
5-Ethyl-dihydro-furan-2-one
BDBM50167994
DSSTox_CID_21298
LMFA07040010
DSSTox_RID_79681
TR-014527
NSC-134769
NSC 134769
AI3-36655
DB-055288
5-ETHYLDIHYDRO-2(3H)-FURANONE
5-Ethyldihydrofuran-2(3H)-one
AKOS015908187
Hexanoic acid, 4-hydroxy-, lactone
FEMA No. 2556
BRN 0107260
I14-24444
Hexanoic acid, 4-hydroxy-, gamma-lactone
Tox21_300875
5-Ethyldihydro-2(3H)-furanone #
gamma-Hexalactone, natural, 97%, FG
Dihydro-5-ethyl-2(3H)-furanone
695-06-7
gamma-Hexalactone, >=98%, FCC, FG
NCGC00254779-01
NCGC00248198-01
gamma-Caprolactone, Vetec(TM) reagent grade, 98%
CAS-695-06-7
EINECS 211-778-8
57129-70-1
2(3H)-Furanone, 5-ethyldihydro-
MolPort-001-769-670
Hexanoic acid, 4-hydroxy-, .gamma.-lactone
5-17-09-00040 (Beilstein Handbook Reference)
IUPAC name
5-ethyloxolan-2-one
SMILES
CCC1CCC(=O)O1
Inchi
InChI=1S/C6H10O2/c1-2-5-3-4-6(7)8-5/h5H,2-4H2,1H3
Formula
C
6
H
1
0
O
2
PubChem ID
12756
Molweight
114.144
LogP
1.09
Atoms
18
Bonds
18
H-bond Acceptor
1
H-bond Donor
0
Chemical Classification
Lactone
lactones
esters
heterocyclic compounds
mVOC Specific Details
MS-Links
MS-MS Spectrum 5994 - EI-B (HITACHI M-60) Positive
MS-MS Spectrum 180294
MS-MS Spectrum 2348 - Quattro_QQQ 40V Positive delivery=Flow_Injection analyzer=Triple_Quad
MS-MS Spectrum 5993 - EI-B (Unknown) Positive
MS-MS Spectrum 5995 - EI-B (HITACHI M-80B) Positive
MS-MS Spectrum 177983
MS-MS Spectrum 2347 - Quattro_QQQ 25V Positive delivery=Flow_Injection analyzer=Triple_Quad
MS-MS Spectrum 2346 - Quattro_QQQ 10V Positive delivery=Flow_Injection analyzer=Triple_Quad
MS-MS Spectrum 177982
MS-MS Spectrum 180295
MS-MS Spectrum 180296
MS-MS Spectrum 177981
1D-NMR-Links
1D NMR Spectrum 4649
1D NMR Spectrum 4522
1D NMR Spectrum 1984 - Bruker 600 MHz 1H NMR
Microorganisms emitting the compound
Kingdom
Species
Biological Function
Origin/Habitat
Reference
Fungi
Penicillium Crustosum
n/a
Fischer et al., 1999
Bacteria
Dinoroseobacter Shibae Strain DFL-27
n/a
Dickschat et al., 2005_4
Bacteria
Loktanella Sp. Bio-204
n/a
Dickschat et al., 2005_4
Fungi
Aspergillus Flavus NRRL 18543
n/a
Beck et al., 2012
Fungi
Aspergillus Flavus NRRL 25347
n/a
Beck et al., 2012
Fungi
Aspergillus Niger NRRL 326
n/a
Beck et al., 2012
Fungi
Aspergillus Parasiticus NRRL 5862
n/a
Beck et al., 2012
Fungi
Penicillium Glabrum NRRL 766
n/a
Beck et al., 2012
Fungi
Rhizopus Stolonifer NRRL 54667
n/a
Beck et al., 2012
Fungi
Trichoderman Sp.
Wickel et al. 2013
Bacteria
Dinoroseobacter Sp.
n/a
Schulz and Dickschat, 2007
Bacteria
Loktanella Sp.
n/a
Schulz and Dickschat, 2007
Bacteria
Nannocystis Exedens Na EB37
n/a
Dickschat et al., 2007
Bacteria
Nannocystis Exedens Subsp. Cinnabarina Na C29
n/a
Dickschat et al., 2007
Bacteria
Stigmatella Sp.
n/a
Schulz and Dickschat, 2007
Method
Kingdom
Species
Growth Medium
Applied Method
Verification
Fungi
Penicillium Crustosum
yeast extract sucrose agar
n/a
Bacteria
Dinoroseobacter Shibae Strain DFL-27
n/a
n/a
Bacteria
Loktanella Sp. Bio-204
n/a
n/a
Fungi
Aspergillus Flavus NRRL 18543
potato dextrose agar and Polyunsaturated Fatty Acids
SPME/ GC-MS
Fungi
Aspergillus Flavus NRRL 25347
potato dextrose agar and Polyunsaturated Fatty Acids
SPME/ GC-MS
Fungi
Aspergillus Niger NRRL 326
potato dextrose agar and Polyunsaturated Fatty Acids
SPME/ GC-MS
Fungi
Aspergillus Parasiticus NRRL 5862
potato dextrose agar and Polyunsaturated Fatty Acids
SPME/ GC-MS
Fungi
Penicillium Glabrum NRRL 766
potato dextrose agar and Polyunsaturated Fatty Acids
SPME/ GC-MS
Fungi
Rhizopus Stolonifer NRRL 54667
potato dextrose agar and Polyunsaturated Fatty Acids
SPME/ GC-MS
Fungi
Trichoderman Sp.
no
Bacteria
Dinoroseobacter Sp.
n/a
n/a
Bacteria
Loktanella Sp.
n/a
n/a
Bacteria
Nannocystis Exedens Na EB37
n/a
n/a
Bacteria
Nannocystis Exedens Subsp. Cinnabarina Na C29
n/a
n/a
Bacteria
Stigmatella Sp.
n/a
n/a
5-hexyloxolan-2-one
Mass-Spectra
Compound Details
Synonymous names
Decanolactone
gamma-Decanolactone
Gamma Decalactone
gamma-Decalactone
IFYYFLINQYPWGJ-UHFFFAOYSA-N
a-decanolactone
Hydroxydecanoic acid gamma-lactone
gamma-Hexyl-gamma-butyrolactone
gamma-Decalactone, analytical reference material
gamma-lactone decanoic acid
gamma-N-Decalactone
.gamma.-Hexylbutyrolactone
2-Decalactone
4-Decalactone
4-Decanolide
4-Hydroxydecanoic acid lactone
AC1Q2VUY
Hydroxydecanoic acid, gamma-lactone
gamma-N-Hexyl-gamma-butyrolactone
.gamma.-Decanolactone
4-Hexyl-gamma-butyrolactone
4-Hydroxydecanoic acid gamma-lactone
Nat. Gamma Decalactone
.gamma.-Decalactone
AC1L20EY
Decanoic acid, gamma-lactone
.gamma.-Decanolide
5-Hexyltetrahydro-2-furanone
5-hexyltetrahydrofuran-2-one
Decan-4-olide
gamma-Decalactone (natural)
Hydroxydecanoic acid .gamma.-lactone
M517
4-Hydroxydecanoic acid, gamma-lactone
ACMC-20mb6v
Decanolide-1,4
gamma-Decanolactone, 98%
OR6013
.gamma.-N-Decalactone
CTK4B8711
4-Hexyl-4-butanolide
4-Hexyl-4-hydroxybutanoic acid lactone
5-hexyloxolan-2-one
CHEMBL365740
NSC24248
NSC26510
SCHEMBL113200
4-Hexyl-.gamma.-butyrolactone
AK114573
BBL027521
DTXSID4022109
LP033706
LS-2653
STL372952
4-n-hexyl-4-butanolide
Decanoic acid, .gamma.-lactone
DSSTox_CID_2109
WLN: T5OVTJ E6
ACM2825925
AN-22104
AX8000317
CC-28924
DSSTox_GSID_22109
KB-52228
NSC 24248
NSC 26510
NSC-24248
NSC-26510
SC-22082
TL8006612
TRA0068791
.gamma.-Hexyl-.gamma.-butyrolactone
5-Hexyl-dihydro-furan-2-one
BB_NC-2031
BDBM50167997
C-05294
DSSTox_RID_76490
MFCD00005404
ZX-AT010568
4-Hydroxydecanoic acid, .gamma.-lactone
AI3-36026
ST24033021
ST50330653
TR-023358
5-Hexyldihydro-2(3H)-furanone
5-hexyldihydrofuran-2(3H)-one
AKOS015905260
BB_NC-02031
I14-2147
J-017021
W-104547
BRN 0117547
FEMA No. 2360
FT-0626610
.gamma.-N-Hexyl-.gamma.-butyrolactone
Decanoic acid, 4-hydroxy-, gamma-lactone
Tox21_301095
xi-5-Hexyldihydro-2(3H)-furanone
706-14-9
gamma-Decalactone, >=98%, FCC, FG
1336-42-1
2825-92-5
MCULE-8274362783
NCGC00248286-01
NCGC00254995-01
CAS-706-14-9
EINECS 211-892-8
2(3H)-Furanone, 5-hexyldihydro-
Decanoic acid, 4-hydroxy-, .gamma.-lactone
MolPort-001-769-697
5-hexyl-3,4,5-trihydrofuran-2-one
(.+/-.)-.gamma.-Decanolactone
5-17-09-00093 (Beilstein Handbook Reference)
2(3H)-Furanone, 5-hexyldihydro-, (S)-
IUPAC name
5-hexyloxolan-2-one
SMILES
CCCCCCC1CCC(=O)O1
Inchi
InChI=1S/C10H18O2/c1-2-3-4-5-6-9-7-8-10(11)12-9/h9H,2-8H2,1H3
Formula
C
1
0
H
1
8
O
2
PubChem ID
12813
Molweight
170.252
LogP
2.87
Atoms
30
Bonds
30
H-bond Acceptor
1
H-bond Donor
0
Chemical Classification
Lactone
lactones
esters
heterocyclic compounds
mVOC Specific Details
MS-Links
MS-MS Spectrum 9883
MS-MS Spectrum 9882
MS-MS Spectrum 16555
MS-MS Spectrum 16554
MS-MS Spectrum 226877
MS-MS Spectrum 16553
MS-MS Spectrum 226878
MS-MS Spectrum 9881
Microorganisms emitting the compound
Kingdom
Species
Biological Function
Origin/Habitat
Reference
Bacteria
Dinoroseobacter Shibae Strain DFL-27
n/a
Dickschat et al., 2005_4
Bacteria
Loktanella Sp. Bio-204
n/a
Dickschat et al., 2005_4
Bacteria
Dinoroseobacter Sp.
n/a
Schulz and Dickschat, 2007
Bacteria
Loktanella Sp.
n/a
Schulz and Dickschat, 2007
Bacteria
Stigmatella Sp.
n/a
Schulz and Dickschat, 2007
Method
Kingdom
Species
Growth Medium
Applied Method
Verification
Bacteria
Dinoroseobacter Shibae Strain DFL-27
n/a
n/a
Bacteria
Loktanella Sp. Bio-204
n/a
n/a
Bacteria
Dinoroseobacter Sp.
n/a
n/a
Bacteria
Loktanella Sp.
n/a
n/a
Bacteria
Stigmatella Sp.
n/a
n/a
2,3,5,6-tetramethylpyrazine
Mass-Spectra
Compound Details
Synonymous names
Tetramethylpyrazin
TETRAMETHYLPYRAZINE
Chuanxiongzine
chuanxingzine
Ligustrazine
Liqustrazine
Tetrapyrazine
Ligustizine
FINHMKGKINIASC-UHFFFAOYSA-
FINHMKGKINIASC-UHFFFAOYSA-N
TMPZ
Bs factor
Pyrazine, tetramethyl-
PubChem8617
V80F4IA5XG
AC1L23J7
H601
KSC491G1N
ZINC4042
CT0189
SCHEMBL77624
UNII-V80F4IA5XG
CTK3J1316
N1918
2,5,6-Tetramethylpyrazine
ACMC-2099er
CHEMBL303697
NSC36080
NSC46451
FEMA 3237
HMS2235K03
HMS3371J08
BBL012277
BT000139
DTXSID6047070
HE000625
HE143578
HE296334
LS-3117
Opera_ID_849
SBB085945
STL163591
SY011353
ZB000557
A802574
M-4966
AC-10515
AJ-08191
AK-47432
AN-20604
ANW-16465
BR-47432
CJ-00093
DSSTox_GSID_47070
KB-81076
NSC 36080
NSC 46451
NSC-36080
NSC-46451
SC-43874
TRA0067329
ACN-S003305
BB_NC-2565
CHEBI:133246
DSSTox_CID_27070
DSSTox_RID_82085
MFCD00006146
ZINC00004042
2,3,5,6-Tetramethylpyrazine
AM20070299
CCG-207974
DB-003786
RTR-002428
ST24032257
ST45025457
TR-002428
AKOS003398567
I14-0730
Q-100069
FEMA No. 3237
FT-0609443
MLS000069594
Nat.2,3,5,6-Tetramethylpyrazine
SMR000059042
2,3,5,6-Tetramethylpyrazine, analytical standard
2,3,5,6-Tetramethyl pyrazine
2,3,5,6-Tetramethyl-pyrazine
Tox21_302313
Z1741976694
1124-11-4
MCULE-2834033564
NCGC00247063-01
NCGC00256097-01
2,3,5,6-Tetramethylpyrazine (natural)
EINECS 214-391-2
Pyrazine, 2,3,5,6-tetramethyl
87396-75-6
93615-56-6
CAS-1124-11-4
2,3,5,6-Tetramethylpyrazine, 98%
MolPort-002-473-658
Pyrazine, 2,3,5,6-tetramethyl-
AC-907/25014219
76494-51-4 (hydrochloride)
2,3,5,6-TETRAMETHYL-1,4-PYRAZINE
2,3,5,6-Tetramethylpyrazine, >=98%, FG
2,3,5,6,-Tetramethyl-1,4-pyrazine
2,3,5,6-Tetramethylpyrazine, natural, >=98%, FG
2,3,5,6-Tetramethylpyrazine, Vetec(TM) reagent grade, 98%
InChI=1/C8H12N2/c1-5-6(2)10-8(4)7(3)9-5/h1-4H3
IUPAC name
2,3,5,6-tetramethylpyrazine
SMILES
CC1=C(N=C(C(=N1)C)C)C
Inchi
InChI=1S/C8H12N2/c1-5-6(2)10-8(4)7(3)9-5/h1-4H3
Formula
C
8
H
1
2
N
2
PubChem ID
14296
Molweight
136.198
LogP
0.06
Atoms
22
Bonds
22
H-bond Acceptor
2
H-bond Donor
0
Chemical Classification
Pyrazines
nitrogen compounds
heterocyclic compounds
mVOC Specific Details
MS-Links
MS-MS Spectrum 89679
MS-MS Spectrum 152659
MS-MS Spectrum 152658
MS-MS Spectrum 152660
MS-MS Spectrum 89680
MS-MS Spectrum 89681
Microorganisms emitting the compound
Kingdom
Species
Biological Function
Origin/Habitat
Reference
Bacteria
Bacillus Spp.
n/a
Schulz and Dickschat, 2007
Bacteria
Cytophaga-Flavobacteria-Bacteroides Group
n/a
Schulz and Dickschat, 2007
Bacteria
Bacillus Amyloliquefaciens IN937a
triggers induced systemic resistance (ISR) in Arabidopsis
na
Ryu et al., 2004
Bacteria
Bacillus Subtilis 168
triggers induced systemic resistance (ISR) in Arabidopsis
na
Ryu et al., 2004
Bacteria
Bacillus Subtilis GB03
triggers induced systemic resistance (ISR) in Arabidopsis
na
Ryu et al., 2004
Bacteria
Burkholderia Ambifaria LMG 17828
n/a
Burkholderia ambifaria LMG 17828 from root, LMG 19182 from rhizosphere and LMG 19467 from clinical.
Groenhagen et al., 2013
Bacteria
Burkholderia Ambifaria LMG 19182
n/a
Burkholderia ambifaria LMG 17828 from root, LMG 19182 from rhizosphere and LMG 19467 from clinical.
Groenhagen et al., 2013
Bacteria
Burkholderia Ambifaria LMG 19467
n/a
Burkholderia ambifaria LMG 17828 from root, LMG 19182 from rhizosphere and LMG 19467 from clinical.
Groenhagen et al., 2013
Bacteria
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
Loktanella Hongkongensis Strain Bio-204
n/a
Dickschat et al., 2005_6
Bacteria
Loktanella Sp. Bio-204
n/a
Dickschat et al., 2005_4
Bacteria
Pseudomonas Chlororaphis R47
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
Stappia Marina Strain DFL-11
n/a
Dickschat et al., 2005_6
Bacteria
Sulfitobacter Dubius BIO-205
n/a
Dickschat et al., 2005_6
Bacteria
Sulfitobacter Pontiacus BIO-007
n/a
Dickschat et al., 2005_6
Method
Kingdom
Species
Growth Medium
Applied Method
Verification
Bacteria
Bacillus Spp.
n/a
n/a
Bacteria
Cytophaga-Flavobacteria-Bacteroides Group
n/a
n/a
Bacteria
Bacillus Amyloliquefaciens IN937a
Murashige and Skoog medium
capillary GC;GC/MS
Yes
Bacteria
Bacillus Subtilis 168
Murashige and Skoog medium
capillary GC;GC/MS
Yes
Bacteria
Bacillus Subtilis GB03
Murashige and Skoog medium
capillary GC;GC/MS
Yes
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
Cytophaga-Flavobacterium-Bacteroides Group Strain ARK 10267
n/a
n/a
Bacteria
Dinoroseobacter Shibae Strain DFL-27
n/a
n/a
Bacteria
Loktanella Hongkongensis Strain Bio-204
n/a
n/a
Bacteria
Loktanella Sp. Bio-204
n/a
n/a
Bacteria
Pseudomonas Chlororaphis R47
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
Stappia Marina Strain DFL-11
n/a
n/a
Bacteria
Sulfitobacter Dubius BIO-205
n/a
n/a
Bacteria
Sulfitobacter Pontiacus BIO-007
n/a
n/a
5-octyloxolan-2-one
Mass-Spectra
Compound Details
Synonymous names
GAMMA-DODECANOLACTONE
gamma-Dodecalactone
gamma-Laurolactone
WGPCZPLRVAWXPW-UHFFFAOYSA-N
gamma-Dodecalactone, analytical standard
gamma-Octyl-gamma-butyrolactone
4-Dodecanolide
4-Hydroxydodecanoic acid lactone
.gamma.-Dodecanolactone
.gamma. Dodecalactone
.gamma.-Dodecalactone
Dodecan-4-olide
gamma-Dodecalactone (natural)
.gamma.-Dodecanolide
AC1L28QX
5-octyltetrahydrofuran-2-one
gamma-n-Octyl-gamma-N-butyrolactone
Dodecanolide-1,4
M518
OR6023
CTK6D8244
5-octyl-2-oxolanone
4-Hydroxy-4-octylbutanoic acid lactone
5-octyloxolan-2-one
CHEMBL195215
SCHEMBL111041
NSC26511
LS-2707
Dodecanoic acid, .gamma.-lactone
DTXSID7047190
LP005558
A816525
WLN: T5OVTJ E8
NSC-26511
AN-19890
NSC 26511
TRA0044284
5-octyl-tetrahydro-furan-2-one
DSSTox_GSID_47190
MFCD00036499
LMFA07040042
DSSTox_RID_82186
DSSTox_CID_27190
ZX-AT010638
4-Hydroxydodecanoic acid, .gamma.-lactone
5-Octyl-dihydro-furan-2-one
.gamma.-Octyl-.gamma.-butyrolactone
BDBM50168008
DB-055522
DB-003478
ST51056531
AI3-35986
AKOS015904896
S14-0776
5-Octyldihydro-2(3H)-furanone
5-OCTYLDIHYDROFURAN-2(3H)-ONE
gamma-Dodecalactone, natural, >=98%, FG
FEMA No. 2400
(+/-)-delta-dodecanolactone
Dodecanoic acid, 4-hydroxy-, gamma-lactone
gamma-Dodecalactone, >=97%, FCC, FG
Tox21_302617
5-Octyldihydro-2(3H)-furanone #
5-Octyl-dihydrofuran-2(3H)-one
Dihydro-5-octyl-2(3H)-furanone
Dihydro-5-octylfuran-2(3H)-one
.gamma.-n-Octyl-.gamma.-N-butyrolactone
NCGC00256822-01
(+/-)-gamma-Octyl-gamma-butyrolactone
2305-05-7
EINECS 218-971-6
57084-18-1
(+/-)-4-Dodecanolide
CAS-2305-05-7
Dodecanoic acid, 4-hydroxy-, .gamma.-lactone
MolPort-003-925-080
2(3H)-Furanone, dihydro-5-octyl-
2-(3H)-Furanone, 5-octyldihydro-
(.+/-.)-4-n-Octylbutyrolactone
(+/-)-Dihydro-5-octyl-2(3H)-furanone
IUPAC name
5-octyloxolan-2-one
SMILES
CCCCCCCCC1CCC(=O)O1
Inchi
InChI=1S/C12H22O2/c1-2-3-4-5-6-7-8-11-9-10-12(13)14-11/h11H,2-10H2,1H3
Formula
C
1
2
H
2
2
O
2
PubChem ID
16821
Molweight
198.306
LogP
3.76
Atoms
36
Bonds
36
H-bond Acceptor
1
H-bond Donor
0
Chemical Classification
Lactone
lactones
esters
heterocyclic compounds
mVOC Specific Details
MS-Links
MS-MS Spectrum 6545
MS-MS Spectrum 6547
MS-MS Spectrum 226630
MS-MS Spectrum 13219
MS-MS Spectrum 226629
MS-MS Spectrum 226631
MS-MS Spectrum 13217
MS-MS Spectrum 6546
MS-MS Spectrum 13218
Microorganisms emitting the compound
Kingdom
Species
Biological Function
Origin/Habitat
Reference
Bacteria
Dinoroseobacter Shibae Strain DFL-27
n/a
Dickschat et al., 2005_4
Bacteria
Loktanella Sp. Bio-204
n/a
Dickschat et al., 2005_4
Bacteria
Dinoroseobacter Sp.
n/a
Schulz and Dickschat, 2007
Bacteria
Loktanella Sp.
n/a
Schulz and Dickschat, 2007
Bacteria
Stigmatella Sp.
n/a
Schulz and Dickschat, 2007
Bacteria
Streptomyces Spp.
n/a
Schulz and Dickschat, 2007
Method
Kingdom
Species
Growth Medium
Applied Method
Verification
Bacteria
Dinoroseobacter Shibae Strain DFL-27
n/a
n/a
Bacteria
Loktanella Sp. Bio-204
n/a
n/a
Bacteria
Dinoroseobacter Sp.
n/a
n/a
Bacteria
Loktanella Sp.
n/a
n/a
Bacteria
Stigmatella Sp.
n/a
n/a
Bacteria
Streptomyces Spp.
n/a
n/a
Methylsulfonylsulfanylmethane
Mass-Spectra
Compound Details
Synonymous names
methylsulfonylsulfanylmethane
methylmethanethiosulfonate
methylsulfonylsulfanyl-methane
Methyl methanethiosulfonate
s-methylmethanethiosulfonate
Methyl methanethiolsulfonate
Methyl methanesulfonothioate
methyl methanethiolsulfate
(METHANESULFONYLSULFANYL)METHANE
S-Methyl methanethiosulphonate
S-Methyl methanesulfonothioate
dimethyl thiosulfonate
s-methyl methanethionsulfonate
s-methyl methanethiolsulfonate
S-Methyl thiomethanesulfonate
METHYL METHANETHIO-SULFONATE
s-methyl methylthiosulfonate
S-Methyl methanethiosulfonate
XYONNSVDNIRXKZ-UHFFFAOYSA-N
methyl(methylsulfonyl)thio
S-Methyl methanethiosulfonate, analytical standard
Methyl Methanethiosulfonate-13C
Methanethiosulfonic Acid S-Methyl Ester
Methanesulfonothioic acid, S-methyl ester
Methanethiosulfonic acid, S-methyl ester
AC1L2BA2
S-Methyl methanethiosulfonate, 97%
PubChem14140
CTK3J2626
A5499
M1382
ACMC-209h9g
NE10494
NSC21545
SCHEMBL136797
CCRIS 7217
OR000547
OR207198
OR254241
DTXSID8062739
CHEMBL1236925
ZINC4268917
CHEBI:74357
NSC 21545
NSC-21545
LS-90353
SC-24153
AN-16789
ANW-26642
MFCD00007565
ZINC04268917
0906Z2356U
METHANESULFONIC ACID, THIO-, S-METHYL ESTER
TR-012818
ST51038052
AM20080910
RTR-012818
CS-W004461
AKOS006221195
I09-1550
J-017549
BRN 1446059
FT-0082457
UNII-0906Z2356U
MCULE-2094653694
2949-92-0
EINECS 220-970-0
31761-75-8
117991-82-9
MolPort-000-157-294
S-Methyl methanethiosulfonate, purum, >=98.0% (GC)
4-04-00-00031 (Beilstein Handbook Reference)
InChI=1/C2H6O2S2/c1-5-6(2,3)4/h1-2H
IUPAC name
methylsulfonylsulfanylmethane
SMILES
CSS(=O)(=O)C
Inchi
InChI=1S/C2H6O2S2/c1-5-6(2,3)4/h1-2H3
Formula
C
2
H
6
O
2
S
2
PubChem ID
18064
Molweight
126.19
LogP
-0.06
Atoms
12
Bonds
11
H-bond Acceptor
2
H-bond Donor
0
Chemical Classification
Sulfates
Sulfoxides
thiosulfinates
sulfur compounds
mVOC Specific Details
MS-Links
MS-MS Spectrum 169132
MS-MS Spectrum 50974
MS-MS Spectrum 169131
MS-MS Spectrum 50975
MS-MS Spectrum 50973
MS-MS Spectrum 169133
Microorganisms emitting the compound
Kingdom
Species
Biological Function
Origin/Habitat
Reference
Bacteria
Burkholderia Sp. AD24
bacterial interations
rhizosphere and bulk soil of Carex arenaria
Tyc et al. 2017
Bacteria
Dinoroseobacter Shibae
n/a
Schulz and Dickschat, 2007
Bacteria
Dinoroseobacter Shibae Strain DFL-27
n/a
Dickschat et al., 2005_4
Bacteria
Loktanella Sp.
n/a
Schulz and Dickschat, 2007
Bacteria
Loktanella Sp. Bio-204
n/a
Dickschat et al., 2005_4
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 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
Stigmatella Aurantiaca
n/a
Schulz and Dickschat, 2007
Bacteria
Stigmatella Aurantiaca DW4/3-1
n/a
Dickschat et al., 2005_5
Fungi
Fusarium Sp.
Dickschat et al. 2011
Fungi
Penicillium Sp.
Citron et al. 2013
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
Method
Kingdom
Species
Growth Medium
Applied Method
Verification
Bacteria
Burkholderia Sp. AD24
TSBA
GC-Q-TOF
no
Bacteria
Dinoroseobacter Shibae
n/a
n/a
Bacteria
Dinoroseobacter Shibae Strain DFL-27
n/a
n/a
Bacteria
Loktanella Sp.
n/a
n/a
Bacteria
Loktanella Sp. Bio-204
n/a
n/a
Bacteria
Pseudomonas Chlororaphis R47
LB medium
GC/MS
Yes
Bacteria
Pseudomonas Fluorescens R76
LB medium
GC/MS
Yes
Bacteria
Pseudomonas Jessenii S34
LB medium
GC/MS
Yes
Bacteria
Pseudomonas Syringae S22
LB medium
GC/MS
Yes
Bacteria
Stigmatella Aurantiaca
n/a
n/a
Bacteria
Stigmatella Aurantiaca DW4/3-1
n/a
n/a
Fungi
Fusarium Sp.
no
Fungi
Penicillium Sp.
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