Results for:
Species: Aspergillus niger

Octan-1-ol

Mass-Spectra

Compound Details

Synonymous names
octylalcohol
KBPLFHHGFOOTCA-UHFFFAOYSA-N
caprylic alcohol
Heptyl carbinol
octanol
Octilin
Capryl alcohol
Octyl alcohol
octyl-alcohol
Primary octyl alcohol
1-Hydroxyoctane
1-hydroxyoctyl
n-Caprylic alcohol
N-octanol
Octyl alcohol normal-primary
AC1L1AEQ
n-Capryl alcohol
n-Heptyl carbinol
OC9
Alcohol C8
C8 alcohol
n-Octyl alcohol
N-octyl-alcohol
1-octanol
1-Oktanol
Lorol C8
Octyl alcohol, primary
Sipol L8
1-Octyl alcohol
2-Capryl alcohol
AC1Q2WB6
Alfol 8
EPAL 8
Octyl alcohol, normal-primary
Off-Shoot T
Off-shoot-T
Prim-n-octyl alcohol
SCHEMBL8822
1-Octanol, analytical standard
Alcohol C-8
Alcohol, C8
Fair 85
GTPL4278
KSC176Q9D
Lorol 20
CHEMBL26215
NSC9823
Octan-1-ol
Octyl alcohol (natural)
BDBM22606
c0045
CTK0H6891
Fatty alcohol(C8)
HMDB01183
HSDB 700
O0036
O0212
Octanol (all isomers)
WLN: Q8
Dytol M-83
RL00475
2-Octanol ~99%
bmse000970
bmse000980
C00756
C6-12 Alcohols
CCRIS 9099
Emery 3322
Emery 3324
HMS3039O07
n-Octan-1-ol
C6-C12 Alkyl alcohol
DTXSID7021940
FEMA Number 2800
LP064439
LP069551
LS-2996
NSC 9823
NSC-9823
octan-1-ol;
Octanol-(1)
OR000625
SBB059902
STL264193
UNII-6X61I5U3A4 component KBPLFHHGFOOTCA-UHFFFAOYSA-N
ACMC-2099b5
CHEBI:16188
DSSTox_CID_1940
ZINC1532735
AN-43095
ANW-16335
BP-21329
Caswell No. 456E
Caswell No. 611A
DSSTox_GSID_21940
EBD2203381
NV1779205D
TRA0009495
Alcohols, C6-12
DSSTox_RID_76416
LMFA05000130
MFCD00002988
AI3-02169
Lorol C 8-98
RTR-002327
ST51046170
TR-002327
UNII-NV1779205D
1-Octanol, ACS spectrophotometric grade, >=99%
AKOS000120100
EPA Pesticide Chemical Code 079029
EPA Pesticide Chemical Code 079037
J-002650
1-Octanol, anhydrous, >=99%
FEMA No. 2800
FT-0608179
MLS001055318
SMR000673567
I14-17870
(C6-C12) Alkyl alcohol
Tox21_201373
Tox21_300096
1-Octanol, ACS reagent, >=99%
111-87-5
F0001-0248
Mixed fatty alcohols (C6-C12)
Z1262253001
1-Octanol, for HPLC, >=99%
MCULE-2656577895
NCGC00091003-01
NCGC00091003-02
NCGC00091003-03
NCGC00091003-04
NCGC00091003-05
NCGC00254099-01
NCGC00258924-01
Octan-2-ol 98+ %
CAS-111-87-5
EINECS 203-917-6
EINECS 266-920-1
EINECS 271-642-9
1-Octanol, natural, >=98%, FCC
1-Octanol, ReagentPlus(R), 99%
12676-73-2
67700-96-3
68603-15-6
SDA 13-060-00
220713-26-8
1-Octanol, >=98%, FCC, FG
1-Octanol, 99% 500ml
MolPort-001-787-163
1-Octanol, JIS special grade, >=98.0%
1-Octanol, SAJ first grade, >=75.0%
1-Octanol, Vetec(TM) reagent grade, 98%
81301-EP2270018A1
81301-EP2272817A1
81301-EP2289891A2
81301-EP2305687A1
81301-EP2305825A1
81301-EP2380568A1
Alcohols, C8-18 and C18-unsatd.
103517-EP2270018A1
103517-EP2275416A1
103517-EP2287158A1
103517-EP2298313A1
103517-EP2301924A1
(C8-C18) and (C18) Unsaturatedalkyl alcohol
1-Octanol, puriss., >=99.5% (GC)
958E4752-AAC3-4F72-A0BF-02D95F9E8071
InChI=1/C8H18O/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H
IUPAC nameoctan-1-ol
SMILESCCCCCCCCO
InchiInChI=1S/C8H18O/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3
FormulaC8H18O
PubChem ID957
Molweight130.231
LogP2.58
Atoms27
Bonds26
H-bond Acceptor1
H-bond Donor1
Chemical ClassificationAlcohols Alcohol

mVOC Specific Details

Volatilization
The Henry's Law constant for 1-octanol is reported as 2.5X10-5 atm-cu m/mole(1). This Henry's Law constant indicates that 1-octanol 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 43 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 17 days(SRC). 1-Octanol's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). 1-Octanol is not expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 0.0794 mm Hg(3).
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) Daubert TE, Danner RP; Data Compilation, Tables of Properties of Pure Cmpds, Design Inst for Phys Prop Data, Am Inst for Phys Prop Data, New York, NY (1989)
Soil Adsorption
The Koc of 1-octanol is reported as 38(1). According to a classification scheme(2), this Koc value suggests that 1-octanol is expected to have very high mobility in soil(SRC).
Literature: (1) Schuumann G et al; Environ Sci Technol 40 :7005-11 (2006) (2) Swann RL et al; Res Rev 85: 17-28 (1983)
Vapor Pressure
PressureReference
7.94X10-2 mm Hg at 25 deg C (est)Daubert, T.E., R.P. Danner. Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, D.C.: Taylor and Francis, 1989.
MS-Links
1D-NMR-Links

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaArthrobacter Agilis UMCV2narhizosphere of maize plantsVelázquez-Becerra et al.,2011
BacteriaCitrobacter Freundii ATCC 33128American Type Culture Collection (ATCC), Rockville, MD or wild strains identified at the University of Kentucky Dept. of Animal Sciences Food Microbiology LaboratoryElgaali et al. 2002
BacteriaClostridium Difficileoutbreak 2006 UKRees et al 2016
BacteriaEnterobacter Aerogenes ATCC 13048American Type Culture Collection (ATCC), Rockville, MD or wild strains identified at the University of Kentucky Dept. of Animal Sciences Food Microbiology LaboratoryElgaali et al. 2002
BacteriaEnterobacter Cloacae ATCC 13047American Type Culture Collection (ATCC), Rockville, MD or wild strains identified at the University of Kentucky Dept. of Animal Sciences Food Microbiology LaboratoryElgaali et al. 2002
BacteriaEscherichia Colin/aTait et al., 2014
BacteriaEscherichia Coli ATCC 25922American Type Culture Collection (ATCC), Rockville, MD or wild strains identified at the University of Kentucky Dept. of Animal Sciences Food Microbiology LaboratoryElgaali et al. 2002
BacteriaKlebsiella Pneumoniaen/aTait et al., 2014
BacteriaSalmonella Paratyphi KYAmerican Type Culture Collection (ATCC), Rockville, MD or wild strains identified at the University of Kentucky Dept. of Animal Sciences Food Microbiology LaboratoryElgaali et al. 2002
BacteriaSalmonella Typhimurium ATCC 14082American Type Culture Collection (ATCC), Rockville, MD or wild strains identified at the University of Kentucky Dept. of Animal Sciences Food Microbiology LaboratoryElgaali et al. 2002
BacteriaSerratia Marcescens Db11n/aWeise et al., 2014
BacteriaSerratia Plymuthica AS9n/aWeise et al., 2014
BacteriaShigella Flexneri CGCMCC 1.1868China Center of Industrial culture Collection, China General Microbiological Culture Collection CenterChen et Al. 2016
BacteriaShigella Sonnei ATCCV 25931American Type Culture Collection (ATCC), Rockville, MD or wild strains identified at the University of Kentucky Dept. of Animal Sciences Food Microbiology LaboratoryElgaali et al. 2002
BacteriaStaphylococcus Aureusn/aTait et al., 2014
Fungi Ascocoryne SpGriffin et al. 2014
FungiAspergillus Flavusn/aStotzky and Schenk, 1976
FungiFomes Fomentarius160-year-old beech forest,51°46´N 9°34´E,Solling,low mountain range,central GermanyHolighaus et al. 2014
FungiFomitopsis PinicolanaGermanyRösecke et al., 2000
Fungi Fusarium CulmorumSavel’eva et al 2018
Fungi Lasiodioplodia PseudotheobromaeOliveira et al. 2017
FungiMortierella Isabellinamor horizon of a spruce forest soil southeastern SwedenBengtsson et al 1991
FungiPiptoporus BetulinusnaSachsenwald near HamburgRösecke et al., 2000
FungiTuber Indicumn/aSplivallo et al., 2007
FungiTuber Melanosporumn/aSplivallo et al., 2007
BacteriaPseudomonas Simiae AUnarhizosphere of a soybean field in the province of Rajasthan, IndiaVaishnav et al., 2016
BacteriaEnterobacter Cloacaen/aArnold and Senter, 1998
BacteriaSalmonella Enteritidisn/aArnold and Senter, 1998
FungiAspergillus Flavus NRRL 18543n/aBeck et al., 2012
FungiAspergillus Flavus NRRL 25347n/aBeck et al., 2012
FungiAspergillus Niger NRRL 326n/aBeck et al., 2012
FungiAspergillus Parasiticus NRRL 5862n/aBeck et al., 2012
FungiPenicillium Glabrum NRRL 766n/aBeck et al., 2012
FungiRhizopus Stolonifer NRRL 54667n/aBeck et al., 2012
FungiTrichoderma Viriden/aHung et al., 2013
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaArthrobacter Agilis UMCV2LB mediumSPME-GC/MSNo
BacteriaCitrobacter Freundii ATCC 33128TS brothGC-MS SPMEyes
BacteriaClostridium Difficilebrain heart infusionGCxGC-TOF-MSyes
BacteriaEnterobacter Aerogenes ATCC 13048TS brothGC-MS SPMEyes
BacteriaEnterobacter Cloacae ATCC 13047TS brothGC-MS SPMEyes
BacteriaEscherichia ColiBHI Broth/ TS Broth/Glucose EF base brothGC-MS /Polar and non-polar GC Column
BacteriaEscherichia Coli ATCC 25922TS brothGC-MS SPMEyes
BacteriaKlebsiella PneumoniaeBHI Broth/ TS Broth/Glucose EF base brothGC-MS /Polar and non-polar GC Column
BacteriaSalmonella Paratyphi KYTS brothGC-MS SPMEyes
BacteriaSalmonella Typhimurium ATCC 14082TS brothGC-MS SPMEyes
BacteriaSerratia Marcescens Db11NBIIHeadspace trapping/ GC-MS
BacteriaSerratia Plymuthica AS9NBIIHeadspace trapping/ GC-MS
BacteriaShigella Flexneri CGCMCC 1.1868Trypticase Soy Broth (TSB)HS-SPME/'GC-MSno
BacteriaShigella Sonnei ATCCV 25931TS brothGC-MS SPMEyes
BacteriaStaphylococcus AureusBHI Broth/ TS Broth/Glucose EF base brothGC-MS /Polar and non-polar GC Column
Fungi Ascocoryne Spno
FungiAspergillus Flavusn/an/a
FungiFomes FomentariusGC-MS (SIM)yes
FungiFomitopsis PinicolanaGC/MSNo
Fungi Fusarium Culmorumno
Fungi Lasiodioplodia Pseudotheobromaeno
FungiMortierella Isabellinamalt extact agardiethyl extraction, GC-MSno
FungiPiptoporus BetulinusnaGC/MSNo
FungiTuber Indicumn/an/a
FungiTuber Melanosporumn/an/a
BacteriaPseudomonas Simiae AUNutrient broth; King's B agarGC/MSNo
BacteriaEnterobacter CloacaeHS-SPME/GC-MS
BacteriaSalmonella EnteritidisHS-SPME/GC-MS
FungiAspergillus Flavus NRRL 18543potato dextrose agar and Polyunsaturated Fatty AcidsSPME/ GC-MS
FungiAspergillus Flavus NRRL 25347potato dextrose agar and Polyunsaturated Fatty AcidsSPME/ GC-MS
FungiAspergillus Niger NRRL 326potato dextrose agar and Polyunsaturated Fatty AcidsSPME/ GC-MS
FungiAspergillus Parasiticus NRRL 5862potato dextrose agar and Polyunsaturated Fatty AcidsSPME/ GC-MS
FungiPenicillium Glabrum NRRL 766potato dextrose agar and Polyunsaturated Fatty AcidsSPME/ GC-MS
FungiRhizopus Stolonifer NRRL 54667potato dextrose agar and Polyunsaturated Fatty AcidsSPME/ GC-MS
FungiTrichoderma VirideMalt extract agar Headspace volatiles collected with colomn/TD-GC-MS


Propan-1-ol

Mass-Spectra

Compound Details

Synonymous names
Hydroxypropane
ethylcarbinol
propylalcohol
Ateromixol
Propanolen
Propionylol
Alcool propylique
BDERNNFJNOPAEC-UHFFFAOYSA-N
propanol
Propanole
Propanoli
Propionic alcohol
Propionyl alcohol
Propylol
Propylowy alkohol
Albacol
Alcool propilico
n-propylalcohol
n-Propylalkohol
Propylic alcohol
Ethyl carbinol
ethyl methanol
optal
osmosol extra
Propyl alcohol
Propylan-propyl alcohol
1-hydroxypropane
POL
n-propanol
5VQ
AC1L1AKQ
n-Propyl alcohol
n-Propyl alkohol
1 Propanol
1-propanol
1-PROPONOL
3-propanol
ACMC-1BIKF
Alcohol, propyl
Propanol-1
1-Propanol, Spectrophotometric Grade
Propyl alcohol, normal
1-Propyl alcohol
Propanoli [Italian]
1-Propanol, analytical standard
Alcool propilico [Italian]
Alcool propylique [French]
Propanole [German]
Propanolen [Dutch]
Propylowy alkohol [Polish]
1-Propanol, anhydrous
AC1Q2Y67
KSC356I6N
n-C3H7OH
Propan-1-ol
propane-1-ol
Propyl alcohol (natural)
CHEMBL14687
Propyl Alcohol (Fragrance Grade)
UN1274
BDBM36153
CTK2F6466
HMDB00820
HSDB 115
P0491
WLN: Q3
DB03175
n-Propanol or propyl alcohol, normal
NSC30300
RL04721
1-Propanol, HPLC Grade
96F264O9SV
bmse000446
C05979
CCRIS 3202
CCRIS 7209
LTBB002054
n-Propan-1-ol
n-Propyl alkohol [German]
Propanol, 1-
ZINC895969
1-Propanol, JIS special grade
DTXSID2021739
FEMA Number 2928
LP074007
LS-3067
OR034219
OR228553
OR287212
OR304913
OR336060
OR353578
Propyl Alcohol (Normal) Reagent Grade ACS
STL264225
UN 1274
1-Propanol, pharmaceutical secondary standard; traceable to USP
A837125
CHEBI:28831
DSSTox_CID_1739
PROPYL, 1-HYDROXY-
UNII-96F264O9SV
1-Propanol, >=99%
AN-41945
ANW-36012
Caswell No. 709A
DSSTox_GSID_21739
KB-66585
NSC 30300
NSC-30300
TRA0060291
DSSTox_RID_76299
LMFA05000101
MFCD00002941
PROPYL, 3-OXY-
AI3-16115
RTR-023458
TR-023458
1-Propanol, United States Pharmacopeia (USP) Reference Standard
AKOS000249219
EPA Pesticide Chemical Code 047502
I14-2607
J-505102
BRN 1098242
FEMA No. 2928
FT-0608280
FT-0627482
71-23-8
Z955123580
Tox21_302440
1-Propanol, >=99%, FG
1-Propanol, LR, >=99%
F0001-1829
PROPOXY (6CI,8CI,9CI)
1-Propanol, >=99.80%
CAS-71-23-8
ETHYL, 1-METHYL-2-OXY-
MCULE-6252105126
NCGC00255163-01
1-Propanol, anhydrous, 99.7%
EINECS 200-746-9
1-Propanol, natural, >=98%, FG
62309-51-7
1-Propanol, ACS reagent, >=99.5%
1-Propanol, AR, >=99.5%
1-Propanol, B&J Brand (product of Burdick & Jackson)
1-Propanol, for inorganic trace analysis, >=99.8%
1-Propanol, HPLC grade, >=99.5%
1-Propanol, UV HPLC spectroscopic, 99.0%
142583-61-7
Policosanol (from rice wax) (oryza sp.)
1-Propanol, 99% 500ml
1-Propanol, for HPLC, >=99.5%
1-Propanol, for HPLC, >=99.9%
2537-EP2269989A1
2537-EP2269993A1
2537-EP2269994A1
2537-EP2269995A1
2537-EP2270000A1
2537-EP2270012A1
2537-EP2270013A1
2537-EP2272516A2
2537-EP2272517A1
2537-EP2272832A1
2537-EP2272841A1
2537-EP2272843A1
2537-EP2272846A1
2537-EP2272849A1
2537-EP2274983A1
2537-EP2275413A1
2537-EP2275424A1
2537-EP2275469A1
2537-EP2277507A1
2537-EP2277865A1
2537-EP2277866A1
2537-EP2280000A1
2537-EP2280005A1
2537-EP2281817A1
2537-EP2281818A1
2537-EP2281821A1
2537-EP2284169A1
2537-EP2284174A1
2537-EP2286795A1
2537-EP2287154A1
2537-EP2287156A1
2537-EP2287161A1
2537-EP2287162A1
2537-EP2287940A1
2537-EP2289868A1
2537-EP2289884A1
2537-EP2289892A1
2537-EP2289965A1
2537-EP2292597A1
2537-EP2292606A1
2537-EP2292612A2
2537-EP2295053A1
2537-EP2298313A1
2537-EP2298731A1
2537-EP2298747A1
2537-EP2298767A1
2537-EP2298772A1
2537-EP2298773A1
2537-EP2298828A1
2537-EP2301983A1
2537-EP2305642A2
2537-EP2305647A1
2537-EP2305649A1
2537-EP2305658A1
2537-EP2305667A2
2537-EP2305670A1
2537-EP2305673A1
2537-EP2305681A1
2537-EP2305687A1
2537-EP2308839A1
2537-EP2308840A1
2537-EP2308849A1
2537-EP2308850A1
2537-EP2308857A1
2537-EP2308866A1
2537-EP2308874A1
2537-EP2308877A1
2537-EP2308926A1
2537-EP2309564A1
2537-EP2311801A1
2537-EP2311802A1
2537-EP2311803A1
2537-EP2311807A1
2537-EP2311808A1
2537-EP2311829A1
2537-EP2311832A1
2537-EP2311833A1
2537-EP2311834A1
2537-EP2311838A1
2537-EP2314558A1
2537-EP2314576A1
2537-EP2314579A1
2537-EP2314585A1
2537-EP2314591A1
2537-EP2371797A1
2537-EP2371798A1
2537-EP2371800A1
2537-EP2371811A2
2537-EP2371814A1
2537-EP2374780A1
2537-EP2374781A1
2537-EP2377510A1
MolPort-000-872-058
1-Propanol, SAJ first grade, >=99.0%
1-Propanol, >=99% (GC), purum
27313-EP2269986A1
27313-EP2269999A1
27313-EP2272817A1
27313-EP2275411A2
27313-EP2275414A1
27313-EP2280001A1
27313-EP2281563A1
27313-EP2281817A1
27313-EP2281821A1
27313-EP2287152A2
27313-EP2287155A1
27313-EP2287158A1
27313-EP2292592A1
27313-EP2295414A1
27313-EP2298753A1
27313-EP2298763A1
27313-EP2298766A1
27313-EP2298772A1
27313-EP2301919A1
27313-EP2305625A1
27313-EP2305642A2
27313-EP2305651A1
27313-EP2305662A1
27313-EP2305667A2
27313-EP2305676A1
27313-EP2305687A1
27313-EP2308838A1
27313-EP2308839A1
27313-EP2308854A1
27313-EP2308864A1
27313-EP2308866A1
27313-EP2308880A1
27313-EP2311805A1
27313-EP2311808A1
27313-EP2311829A1
27313-EP2311830A1
27313-EP2314575A1
27313-EP2314581A1
27313-EP2371797A1
27313-EP2371798A1
27313-EP2374783A1
27313-EP2377841A1
27313-EP2380568A1
28286-EP2272516A2
28286-EP2275423A1
28286-EP2277858A1
28286-EP2277875A2
28286-EP2280001A1
28286-EP2289509A2
28286-EP2289881A1
28286-EP2289892A1
28286-EP2292222A1
28286-EP2292613A1
28286-EP2292616A1
28286-EP2295424A1
28286-EP2295426A1
28286-EP2295427A1
28286-EP2295437A1
28286-EP2298749A1
28286-EP2298755A1
28286-EP2298760A1
28286-EP2298768A1
28286-EP2298775A1
28286-EP2302003A1
28286-EP2305033A1
28286-EP2305662A1
28286-EP2305825A1
28286-EP2308479A2
28286-EP2308828A2
28286-EP2308880A1
28286-EP2311801A1
28286-EP2311802A1
28286-EP2311803A1
28286-EP2311815A1
28286-EP2311821A1
28286-EP2311830A1
28286-EP2314577A1
28286-EP2314581A1
28286-EP2371814A1
28286-EP2380873A1
33630-EP2298750A1
33630-EP2311820A1
136983-EP2275411A2
136983-EP2292606A1
1-Propanol, p.a., 99.5%
1-Propanol, purum, >=99.0% (GC)
n-Propanol or propyl alcohol, normal [UN1274] [Flammable liquid]
4-01-00-01413 (Beilstein Handbook Reference)
n-Propanol or propyl alcohol, normal [UN1274] [Flammable liquid]
InChI=1/C3H8O/c1-2-3-4/h4H,2-3H2,1H
1-Propanol, puriss. p.a., Reag. Ph. Eur., >=99.5% (GC)
IUPAC namepropan-1-ol
SMILESCCCO
InchiInChI=1S/C3H8O/c1-2-3-4/h4H,2-3H2,1H3
FormulaCH3CH2CH2OH
PubChem ID1031
Molweight60.096
LogP0.36
Atoms12
Bonds11
H-bond Acceptor1
H-bond Donor1
Chemical ClassificationAlcohols

mVOC Specific Details

Volatilization
The Henry's Law constant for n-propanol is 7.41X10-6 atm-cu m/mole(1). This Henry's Law constant indicates that n-propanol 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 62 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 31 days(SRC). n-Propanol's Henry's Law constant(1) indicates that volatilization from moist soil surfaces may occur(SRC). The potential for volatilization of n-propanol from dry soil surfaces may exist(SRC) based upon a vapor pressure of 21.0 mm Hg(3).
Literature: (1) Snider JR, Dawson GA; J Geophys Res, D: Atmos 90: 3797-805 (1985) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (3) Riddick JA et al; Organic Solvents: Physical Properties and Methods of Purification. Techniques of Chemistry. 4th Ed. NY, NY: Wiley-Interscience p. 194 (1986)
Soil Adsorption
The Koc of n-propanol is estimated as 33(SRC), using a measured log Kow of 0.25(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that n-propanol is expected to have very high mobility in soil(SRC).
Literature: (1) Hansch C et al; Exploring QSAR. Hydrophobic, Electronic, And Steric Constants. ACS Profess Ref Book. Washington, DC: Amer Chem Soc p. 7 (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
PressureReference
21.0 mm Hg @ 25 deg CRiddick, J.A., W.B. Bunger, Sakano T.K. Techniques of Chemistry 4th ed., Volume II. Organic Solvents. New York, NY: John Wiley and Sons., 1985., p. 194
MS-Links
1D-NMR-Links

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaLactobacillus Sakei CIRM467TnaSake starterPogačić et al., 2016
BacteriaEnterobacter Cloacaen/aArnold and Senter, 1998
BacteriaEscherichia Colin/aArnold and Senter, 1998
BacteriaKlebsiella Pneumoniaen/aArnold and Senter, 1998
BacteriaLactobacillus Sakei CIRM467Tcan be used to modify or intensify the flavour of industrial cheeses or fermented milks or to preserve the peculiar flavour of traditional dairy productsPogačić et al., 2015
BacteriaSalmonella Enteritidisn/aArnold and Senter, 1998
BacteriaStaphylococcus Aureusn/aJia et al., 2010
Fungi Ascocoryne SpGriffin et al. 2010
FungiAspergillus Flavus NRRL 18543n/aBeck et al., 2012
FungiAspergillus Flavus NRRL 25347n/aBeck et al., 2012
FungiAspergillus Niger NRRL 326n/aBeck et al., 2012
FungiAspergillus Parasiticus NRRL 5862n/aBeck et al., 2012
FungiCandida Shehataecacti, fruits, insects, natural habitatsNout and Bartelt 1998
Fungi Fusarium CulmorumSavel’eva et al 2014
FungiPenicillium Aurantiogriseumn/aBoerjesson et al., 1990
FungiPenicillium Glabrum NRRL 766n/aBeck et al., 2012
FungiRhizopus Stolonifer NRRL 54667n/aBeck et al., 2012
FungiSaccharomyces Cerevisiaegrape vineBecher et al. 2012
FungiTrichodema Pseudokoningiin/aWheatley et al., 1997
FungiTrichodema Viriden/aWheatley et al., 1997
FungiTuber Aestivumn/aFortywoodland of the Basilicata regionMauriello et al., 2004
FungiTuber Borchiin/aSplivallo et al., 2007
FungiTuber Indicumn/aSplivallo et al., 2007
FungiTuber Melanosporumn/aSplivallo et al., 2007
FungiTuber Mesentericumn/aFortywoodland of the Basilicata regionMauriello et al., 2004
FungiTuber MiesentericumNoneNone March et al., 2006
FungiSaccharomyces CerevisiaeInhibited growth and sporulation of Aspergillus niger.Stotzky and Schenk, 1976
Fungi Penicillium CamembertiLarsen 2003
Fungi Penicillium CaseifulvumLarsen 2003
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaLactobacillus Sakei CIRM467Tcurd-based broth mediumGC/MSYes
BacteriaEnterobacter CloacaeHS-SPME/GC-MS
BacteriaEscherichia ColiTS brothHS-SPME/GC-MS
BacteriaKlebsiella PneumoniaeTS brothHS-SPME/GC-MS
BacteriaLactobacillus Sakei CIRM467TMan Rogosa Sharpe broth (MRS)Tenaxâ„¢-trap/GC-MS
BacteriaSalmonella EnteritidisHS-SPME/GC-MS
BacteriaStaphylococcus AureusMueller Hinton brothHS-SPME/GC-MS
Fungi Ascocoryne Spno
FungiAspergillus Flavus NRRL 18543potato dextrose agar and Polyunsaturated Fatty AcidsSPME/ GC-MS
FungiAspergillus Flavus NRRL 25347potato dextrose agar and Polyunsaturated Fatty AcidsSPME/ GC-MS
FungiAspergillus Niger NRRL 326potato dextrose agar and Polyunsaturated Fatty AcidsSPME/ GC-MS
FungiAspergillus Parasiticus NRRL 5862potato dextrose agar and Polyunsaturated Fatty AcidsSPME/ GC-MS
FungiCandida Shehataeyeast malt agarSPME, GC-MSyes
Fungi Fusarium Culmorumno
FungiPenicillium Aurantiogriseumn/an/a
FungiPenicillium Glabrum NRRL 766potato dextrose agar and Polyunsaturated Fatty AcidsSPME/ GC-MS
FungiRhizopus Stolonifer NRRL 54667potato dextrose agar and Polyunsaturated Fatty AcidsSPME/ GC-MS
FungiSaccharomyces Cerevisiaesynthetic minimal mediumGC-MS, EIyes
FungiTrichodema PseudokoningiiLow mediumGC/MS
FungiTrichodema VirideLow mediumGC/MS
FungiTuber Aestivumn/amicroextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)
FungiTuber Borchiin/an/a
FungiTuber Indicumn/an/a
FungiTuber Melanosporumn/an/a
FungiTuber Mesentericumn/amicroextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)
FungiTuber MiesentericumNonePressure balanced head-space sampling and GC/TOF-MSNo
FungiSaccharomyces Cerevisiaen/an/a
Fungi Penicillium Camembertino
Fungi Penicillium Caseifulvumno


Compound Details

Synonymous names
Capronaldehyde
Caproaldehyde
Hexanaldehyde
Hexylaldehyde
Kapronaldehyd
Hexaldehyde
JARKCYVAAOWBJS-UHFFFAOYSA-N
n-Caproylaldehyde
Caproic aldehyde
HEXANAL
Hexoic aldehyde
n-Caproaldehyde
n-Capronaldehyde
n-Hexylaldehyde
Hexyl aldehyde
n-Hexaldehyde
Caproaldehyde, Hexyl aldehyde
Hexanal, analytical standard
n-Caproic aldehyde
n-Hexanal
AC1Q2VPQ
1-hexanone
6-OXOHEXYL
Aldehyde C6
C6 aldehyde
1-Hexanal
Kapronaldehyd [Czech]
AC1L1LZ0
9DC2K31JJQ
ACMC-1BFR4
Aldehydes, C6
C6H12O
Hexanal (natural)
PubChem3077
Aldehyde C-6
E-2-hexanal
KSC353M9N
7134AH
hexan-1-al
n-C5H11CHO
NSC2596
SCHEMBL22263
UN1207
UNII-9DC2K31JJQ
CTK2F3696
Hexanal, 98%
HMDB05994
HSDB 560
WLN: VH5
CHEMBL280331
NE10466
RP18712
CCRIS 3219
n-HEXALDEHYDE, 98%
DTXSID2021604
FEMA Number 2557
LP094954
LP104070
LS-2339
NSC 2596
NSC-2596
OR012182
STL280331
UN 1207
A835388
CHEBI:88528
DSSTox_CID_1604
ZINC1641021
AN-23753
ANW-35172
CJ-05867
CJ-26448
DSSTox_GSID_21604
EBD3061058
SC-06151
BDBM50028824
DSSTox_RID_76231
LMFA06000109
MFCD00007027
ZINC01641021
AI3-15364
DB-054893
RTR-022440
TR-022440
AKOS009156478
J-660017
S14-1025
BRN 0506198
FEMA No. 2557
FT-0631290
FT-0669191
TRA-0203532
66-25-1
EN300-33498
Hexanal, natural, >=90%, FG
Hexanal, natural, >=95%, FG
Tox21_201933
Tox21_303342
CAS-66-25-1
Hexanal, >=97%, FCC, FG
Hexaldehyde [UN1207] [Flammable liquid]
NCGC00249137-01
NCGC00257270-01
NCGC00259482-01
EINECS 200-624-5
EC 200-624-5
Hexaldehyde [UN1207] [Flammable liquid]
MolPort-001-769-760
4-01-00-03296 (Beilstein Handbook Reference)
IUPAC namehexanal
SMILESCCCCCC=O
InchiInChI=1S/C6H12O/c1-2-3-4-5-6-7/h6H,2-5H2,1H3
FormulaC6H12O
PubChem ID6184
Molweight100.161
LogP1.65
Atoms19
Bonds18
H-bond Acceptor1
H-bond Donor0
Chemical ClassificationAldehydes

mVOC Specific Details

Volatilization
The Henry's Law constant for hexaldehyde is 2.13X10-4 atm-cu m/mole(1). This Henry's Law constant indicates that hexaldehyde 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 4 hours(SRC). The volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec)(2) is estimated as 5 days(SRC). Hexaldehyde's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). Hexaldehyde is expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 11.3 mm Hg(3).
Literature: (1) Buttery RG et al; J Agric Food Chem 17: 385-9 (1969) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (3) Daubert TE, Danner RP; Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, DC: Taylor and Francis (1989)
Soil Adsorption
The Koc of hexaldehyde is estimated as 50(SRC), using a log Kow of 1.78(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that hexaldehyde is expected to have 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. 24 (1995) (2) US EPA; Estimation Program Interface (EPI) Suite. Ver. 4.1. Nov, 2012. Available from, as of May 18, 2015: http://www.epa.gov/oppt/exposure/pubs/episuitedl.htm (3) Swann RL et al; Res Rev 85: 17-28 (1983)
Vapor Pressure
PressureReference
11.3 mm Hg at 25 deg CDaubert, T.E., R.P. Danner. Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, D.C.: Taylor and Francis, 1989., p. 439
MS-Links
1D-NMR-Links

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaCarnobacterium Divergens 9Pn/aErcolini et al., 2009
BacteriaLactobacillus Rhamnosus CIRM1436naDomiati cheesePogačić et al., 2016
BacteriaPseudomonas Fragi 25Pn/aErcolini et al., 2009
BacteriaSerratia Proteamaculans 42Mn/aErcolini et al., 2009
FungiAspergillus Flavus NRRL 18543n/aBeck et al., 2012
FungiAspergillus Flavus NRRL 25347n/aBeck et al., 2012
FungiAspergillus Niger NRRL 326n/aBeck et al., 2012
FungiAspergillus Parasiticus NRRL 5862n/aBeck et al., 2012
Fungi Fusarium CulmorumSavel’eva et al 2019
Fungi Fusarium FujikuroiBrock et al. 2013
FungiFusarium Graminearum 15AcDONn/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON 1001tan/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON ZFR 29n/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON_4n/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON_5n/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON_6n/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON_7n/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON_8n/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON_9n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON 1002tn/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON 11791n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON 1509n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON 8046n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON NRRL38369n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON NRRL6394n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON ZFR 15n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON ZFR 37n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON ZFR 51n/aBusko et al., 2014
FungiFusarium Graminearum NIVn/aBusko et al., 2014
FungiFusarium Graminearum NIV ZFR 119n/aBusko et al., 2014
FungiFusarium Graminearum NIV ZFR 23n/aBusko et al., 2014
FungiFusarium Graminearum NIV ZFR 48n/aBusko et al., 2014
FungiFusarium Graminearum NIV_5n/aBusko et al., 2014
FungiFusarium Graminearum NIV_6n/aBusko et al., 2014
FungiFusarium Graminearum NIV_7n/aBusko et al., 2014
FungiFusarium Graminearum NIV_8n/aBusko et al., 2014
FungiFusarium Graminearum NIV_9n/aBusko et al., 2014
Fungi Fusarium SolaniTakeuchi et al. 2012
FungiMuscodor Albus CZ-620n/aCorcuff et al., 2011
FungiPenicillium Glabrum NRRL 766n/aBeck et al., 2012
FungiPleurotus CystidiosusnanaUsami et al., 2014
FungiPleurotus Eryngii Var. TuoliensisnanaUsami et al., 2014
FungiRhizopus Stolonifer NRRL 54667n/aBeck et al., 2012
FungiTrichodema Viriden/aWheatley et al., 1997
FungiTrichoderma VirideHung et al., 2013
FungiTuber Aestivumn/aAgricultural Centre of Castilla and León Community (Monasterio de la Santa Espina, Valladolid, Spain) and Navaleno (Soria, Spain).Diaz et al., 2003
FungiTuber BorchiiAroma active compound in Tuber himalayense, Tuber indicum and Tuber sinensenaSplivallo and Ebeler 2015
FungiTuber Indicumn/aSplivallo et al., 2007
FungiTuber Melanosporumn/aSplivallo et al., 2007
FungiTuber Mesentericumn/aProf. Mattia Bentivenga (Università di Perugia, Perugia, Italy) and in the fortywoodland of the Basilicata regionMauriello et al., 2004
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaCarnobacterium Divergens 9Pn/an/a
BacteriaLactobacillus Rhamnosus CIRM1436curd-based broth mediumGC/MSYes
BacteriaPseudomonas Fragi 25Pn/an/a
BacteriaSerratia Proteamaculans 42Mn/an/a
FungiAspergillus Flavus NRRL 18543potato dextrose agar and Polyunsaturated Fatty AcidsSPME/ GC-MS
FungiAspergillus Flavus NRRL 25347potato dextrose agar and Polyunsaturated Fatty AcidsSPME/ GC-MS
FungiAspergillus Niger NRRL 326potato dextrose agar and Polyunsaturated Fatty AcidsSPME/ GC-MS
FungiAspergillus Parasiticus NRRL 5862potato dextrose agar and Polyunsaturated Fatty AcidsSPME/ GC-MS
Fungi Fusarium Culmorumno
Fungi Fusarium Fujikuroino
FungiFusarium Graminearum 15AcDONyeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON 1001tayeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON ZFR 29yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON_4yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON_5yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON_6yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON_7yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON_8yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON_9yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON 1002tyeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON 11791yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON 1509yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON 8046yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON NRRL38369yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON NRRL6394yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON ZFR 15yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON ZFR 37yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON ZFR 51yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIVyeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV ZFR 119yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV ZFR 23yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV ZFR 48yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV_5yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV_6yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV_7yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV_8yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV_9yeast extract sucrose agarSPME/GC-MS
Fungi Fusarium Solanino
FungiMuscodor Albus CZ-620n/aHeadspace sampler/GC-MS
FungiPenicillium Glabrum NRRL 766potato dextrose agar and Polyunsaturated Fatty AcidsSPME/ GC-MS
FungiPleurotus CystidiosusnaGC/MS, GC-O, AEDANo
FungiPleurotus Eryngii Var. TuoliensisnaGC/MS, GC-O, AEDANo
FungiRhizopus Stolonifer NRRL 54667potato dextrose agar and Polyunsaturated Fatty AcidsSPME/ GC-MS
FungiTrichodema VirideMalt extractGC/MS
FungiTrichoderma VirideMalt extract agar Headspace volatiles collected with colomn/TD-GC-MSYes
FungiTuber Aestivumn/aHeadspace solid-phase microextraction (HS-SPME) combined with GC-MS
FungiTuber BorchiinaSPME-GC/MS/O); GC-RYes
FungiTuber Indicumn/an/a
FungiTuber Melanosporumn/an/a
FungiTuber Mesentericumn/amicroextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)


Pentan-2-one

Mass-Spectra

Compound Details

Synonymous names
Metylopropyloketon
Ethylacetone
Methylpropyl ketone
Pentanone
XNLICIUVMPYHGG-UHFFFAOYSA-N
Ethyl acetone
METHYL PROPYL KETONE
Methyl-propyl-cetone
Propyl methyl ketone
Metylopropyloketon [Polish]
AC1L1PSR
AC1Q2UJA
2-pentanal
2-Pentanone
Methyl Propyl Ketone FCC
pentanone-2
3bh3
Methyl n-propyl ketone
n-propyl methyl ketone
AC1Q5CH9
UNII-Y4Y2BRI5UL component XNLICIUVMPYHGG-UHFFFAOYSA-N
2-Pentanone, analytical standard
KSC176A8R
Pentan-2-on
PENTAN-2-ONE
ACMC-1C29M
CHEMBL45345
n-C3H7COCH3
NSC5350
UN1249
CTK0H6088
HSDB 158
Methyl-propyl-cetone [French]
P0060
4-methyl-2-butanone
LS-442
RP18455
2-Pentanone (natural)
C01949
LTBB001864
WLN: 3V1
ZINC901192
DTXSID0021888
FEMA Number 2842
LP124906
NSC 5350
NSC-5350
OR034164
OR133565
OR133566
OR251179
UN 1249
ZB015252
A801775
CHEBI:16472
DSSTox_CID_1888
2-Pentanone, 90%
AN-42836
ANW-15861
CJ-04530
DSSTox_GSID_21888
I97392I10V
SC-22796
TRA0046903
DSSTox_RID_76386
LMFA12000003
MFCD00009400
ZINC00901192
AI3-32118
KB-174028
RTR-001876
TR-001876
UNII-I97392I10V
AKOS000121554
I11-0032
BRN 0506058
FEMA No. 2842
FT-0613263
2-Pentanone, reagent grade, >=90%
Tox21_201670
Tox21_303016
107-87-9
F0001-0145
MCULE-7174095676
NCGC00249095-01
NCGC00256617-01
NCGC00259219-01
2-Pentanone, ultrapure grade, >=99.5%
CAS-107-87-9
EINECS 203-528-1
2-Pentanone, 99% 25g
2-Pentanone, >=98%, FCC, FG
2-Pentanone, ReagentPlus(R), >=99%, purified by redistillation
Methyl propyl ketone [UN1249] [Flammable liquid]
MolPort-001-783-786
2-Pentanone, for HPLC, 99.5%
92819-EP2269986A1
92819-EP2287154A1
92819-EP2289879A1
92819-EP2305649A1
161716-EP2287158A1
Methyl propyl ketone [UN1249] [Flammable liquid]
4-01-00-03271 (Beilstein Handbook Reference)
InChI=1/C5H10O/c1-3-4-5(2)6/h3-4H2,1-2H
IUPAC namepentan-2-one
SMILESCCCC(=O)C
InchiInChI=1S/C5H10O/c1-3-4-5(2)6/h3-4H2,1-2H3
FormulaCH3(CH2)2COCH3
PubChem ID7895
Molweight86.134
LogP1.25
Atoms16
Bonds15
H-bond Acceptor1
H-bond Donor0
Chemical ClassificationKetones Ketone

mVOC Specific Details

Volatilization
The Henry's Law constant for 2-pentanone is 8.36X10-5 atm-cu m/mole(1). This Henry's Law constant indicates that 2-pentanone 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 12 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 6.6 days(SRC). 2-Pentanone's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). 2-Pentanone is expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 35.4 mm Hg(3).
Literature: (1) Shiu WY, Mackay D; J Chem Eng Data 42: 22-30 (1987) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (3) Riddick JA et al; Organic Solvents: Physical Properties and Methods of Purification 4th ed. NY, NY: Wiley Interscience (1985)
Soil Adsorption
The Koc of 2-pentanone is estimated as 75(SRC), using a log Kow of 0.91(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that 2-pentanone is expected to have high mobility in soil(SRC).
Literature: (1) Hansch C et al; Exploring QSAR. Hydrophobic, Electronic, and Steric Constants. ACS Prof Ref Book. Heller SR, consult. ed., Washington, DC: Amer Chem Soc p. 14 (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
PressureReference
35.4 mm Hg at 25 deg CRiddick, J.A., W.B. Bunger, Sakano T.K. Techniques of Chemistry 4th ed., Volume II. Organic Solvents. New York, NY: John Wiley and Sons., 1985.
MS-Links
1D-NMR-Links

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaBacillus Amyloliquefaciens UCMB5113nanaAsari et al., 2016
BacteriaCitrobacter FreundiiAmerican Type Culture Collection Robacker and Bartelt 1997
BacteriaCoagulase-negative Staphylococcin/aHettinga et al., 2008
BacteriaCollimonas Fungivorans Ter331n/aGarbeva et al., 2013
BacteriaCollimonas Pratensis Ter91n/aGarbeva et al., 2013
BacteriaEscherichia Colin/aHettinga et al., 2008
BacteriaKlebsiella PneumoniaeAmerican Type Culture Collection Robacker and Bartelt 1997
BacteriaLactobacillus Caseifermented milkGallegos et al. 2017
BacteriaLactobacillus Paracasei Subsp ParacaseiSpanish strain collection CECTGallegos et al. 2017
BacteriaLactobacillus Rhamnosus LSL 216nanaPogačić et al., 2016
BacteriaPaenibacillus Sp. P4narhizosphere of Marram grass in sandy dune soils, NetherlandsGarbeva et al., 2014
BacteriaPedobacter Sp. V48narhizosphere of Marram grass in sandy dune soils, NetherlandsGarbeva et al., 2014
BacteriaProteus Vulgaris Sp.nanaSu et al., 2016
BacteriaPseudochrobactrum Asaccharolyticum YMF3·00201nanaSu et al., 2016
BacteriaSerratia Liquefaciens SM 1302nasoil, water, plants; digestive tracts of rodents, insects, fish, humansSchoeller et al., 1997
BacteriaSerratia Plymuthica PRI-2Cnamaize rhizosphere, NetherlandsGarbeva et al., 2014
BacteriaSerratia Spp. B2675n/aBruce et al., 2004
BacteriaSerratia Spp. B675n/aBruce et al., 2004
BacteriaStaphylococcus Aureusn/aHettinga et al., 2008
BacteriaStreptococcus Dysgalactiaen/aHettinga et al., 2008
BacteriaStreptococcus Uberisn/aHettinga et al., 2008
FungiAspergillus Nigern/aMeruva et al., 2004
FungiAspergillus Ornatusn/aMeruva et al., 2004
FungiChaetomium GlobosumSchleibinger et al.,2005
FungiEurotium AmstelodamiSchleibinger et al.,2005
Fungi Fusarium GraminearumBusko et al. 2014
FungiMortierella Isabellinamor horizon of a spruce forest soil southeastern SwedenBengtsson et al 1991
FungiPencillium ChrysogenumNoneNoneMeruva et al., 2004
FungiPenicillium BrevicompactumSchleibinger et al.,2005
FungiPenicillium Chrysogenumn/aMeruva et al., 2004
FungiRhizoctonia Solani AG2-2 IIIBcollection of the Sugar Beet Research Institute, Bergen op Zoom, The NetherlandsCordovez et al. 2017
FungiSaccharomyces Cerevisiae Y1001n/aBruce et al., 2004
FungiTrichoderma VirideHung et al., 2013
FungiTuber MelanosporumT. melanosporum, T. borchii were collected from northern Italy (Piedmont) and T. indicum from Yunnan and Sichuan Provinces (China). Splivallo et al., 2007b
BacteriaAchromobacter Xylosoxidans AF411019Nematicidal activitycow dungXU et al., 2015
BacteriaArthrobacter Nicotianae JQ071518Nematicidal activitycow dungXU et al., 2015
FungiFusarium Graminearum 15AcDONn/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON 1001tan/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON ZFR 29n/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON_4n/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON_5n/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON_6n/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON_7n/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON_8n/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON_9n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON 1002tn/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON 11791n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON 1509n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON 8046n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON NRRL38369n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON NRRL6394n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON ZFR 15n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON ZFR 37n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON ZFR 51n/aBusko et al., 2014
FungiFusarium Graminearum NIVn/aBusko et al., 2014
FungiFusarium Graminearum NIV 357n/aBusko et al., 2014
FungiFusarium Graminearum NIV ZFR 119n/aBusko et al., 2014
FungiFusarium Graminearum NIV ZFR 23n/aBusko et al., 2014
FungiFusarium Graminearum NIV ZFR 48n/aBusko et al., 2014
FungiFusarium Graminearum NIV_5n/aBusko et al., 2014
FungiFusarium Graminearum NIV_6n/aBusko et al., 2014
FungiFusarium Graminearum NIV_7n/aBusko et al., 2014
FungiFusarium Graminearum NIV_8n/aBusko et al., 2014
BacteriaEscherichia ColiNational collection of type cultures (NCTC) UKTait et al., 2014
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaBacillus Amyloliquefaciens UCMB5113TSA/LBAGC/MSNo
BacteriaCitrobacter Freundiitryptic soy broth SPME, GC-MSyes
BacteriaCoagulase-negative StaphylococciMilkHS-SPME/GC-MS
BacteriaCollimonas Fungivorans Ter331sand supplemented with artificial root exudatesHeadspace trapping/GC-MS
BacteriaCollimonas Pratensis Ter91sand supplemented with artificial root exudatesHeadspace trapping/GC-MS
BacteriaEscherichia ColiMilkHS-SPME/GC-MS
BacteriaKlebsiella Pneumoniaetryptic soy broth SPME, GC-MSyes
BacteriaLactobacillus CaseiMRS agarGC-IMSyes
BacteriaLactobacillus Paracasei Subsp ParacaseiMRS agarGC-IMSyes
BacteriaLactobacillus Rhamnosus LSL 216curd-based broth mediumGC/MSYes
BacteriaPaenibacillus Sp. P4sand containing artificial root exudatesGC/MSNo
BacteriaPedobacter Sp. V48sand containing artificial root exudatesGC/MSNo
BacteriaProteus Vulgaris Sp.LB mediumSPME-GC/MSNo
BacteriaPseudochrobactrum Asaccharolyticum YMF3·00201LB mediumSPME-GC/MSNo
BacteriaSerratia Liquefaciens SM 1302AB medium + 1% citrateGC-FID,GC/MS
BacteriaSerratia Plymuthica PRI-2Csand containing artificial root exudatesGC/MSNo
BacteriaSerratia Spp. B2675n/an/a
BacteriaSerratia Spp. B675n/an/a
BacteriaStaphylococcus AureusMilkHS-SPME/GC-MS
BacteriaStreptococcus DysgalactiaeMilkHS-SPME/GC-MS
BacteriaStreptococcus UberisMilkHS-SPME/GC-MS
FungiAspergillus NigerTobacco products.Closedloop stripping analysis and GC/TOF-MS.
FungiAspergillus OrnatusTobacco products.Closedloop stripping analysis and GC/TOF-MS.
FungiChaetomium Globosumingrain wallpaperGC/MS-SIMYes
FungiEurotium Amstelodamiingrain wallpaperGC/MS-SIMYes
Fungi Fusarium Graminearumno
FungiMortierella Isabellinamalt extact agardiethyl extraction, GC-MSno
FungiPencillium ChrysogenumTobacco products.Closedloop stripping analysis and GC/TOF-MS.Yes
FungiPenicillium Brevicompactumingrain wallpaperGC/MS-SIMYes
FungiPenicillium ChrysogenumTobacco products.Closedloop stripping analysis and GC/TOF-MS.
FungiRhizoctonia Solani AG2-2 IIIBPotato Dextrose Agar2Tenax TA / TDGC-MSyes
FungiSaccharomyces Cerevisiae Y1001n/an/a
FungiTrichoderma VirideMalt extract agar Headspace volatiles collected with colomn/TD-GC-MSYes
FungiTuber MelanosporumYes
BacteriaAchromobacter Xylosoxidans AF411019LB liquidSPME-GC/MS
BacteriaArthrobacter Nicotianae JQ071518LB liquidSPME-GC/MS
FungiFusarium Graminearum 15AcDONyeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON 1001tayeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON ZFR 29yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON_4yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON_5yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON_6yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON_7yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON_8yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON_9yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON 1002tyeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON 11791yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON 1509yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON 8046yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON NRRL38369yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON NRRL6394yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON ZFR 15yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON ZFR 37yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON ZFR 51yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIVyeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV 357yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV ZFR 119yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV ZFR 23yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV ZFR 48yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV_5yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV_6yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV_7yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV_8yeast extract sucrose agarSPME/GC-MS
BacteriaEscherichia Colimilk samplesGC-MS(BPX-5)no


Heptan-2-one

Mass-Spectra

Compound Details

Synonymous names
methylpentylketone
Butylacetone
2-heptanone_GurudeebanSatyavani
CATSNJVOTSVZJV-UHFFFAOYSA-N
Heptanone
Butyl acetone
HTX
Methyl pentyl ketone
Pentyl methyl ketone
1-Methylhexanal
Amyl methyl ketone
Amyl-methyl-cetone
Methyl amyl ketone
Methyl-amyl-cetone
Methyl-n-amylketone
2-Ketoheptane
2-Oxoheptane
2-heptanal
2-HEPTANONE
6-oxoheptyl
ACMC-1CMSN
heptanone-2
Ketone, methyl pentyl
Methyl n-pentyl ketone
n-Pentyl methyl ketone
AC1L1Q5I
Methyl n-amyl ketone
n-Amyl methyl ketone
2-Heptanone, analytical standard
Heptan-2-one
KSC175M3T
Methyl n-Amyl Ketone Reagent Grade
7785AF
CHEMBL18893
Ketone C-7
NSC7313
SCHEMBL29364
UN1110
CTK0H5639
HMDB03671
Nat. 2-Heptanone
Amyl-methyl-cetone [French]
Methyl Amyl Ketone (Fragrance Grade)
Methyl-amyl-cetone [French]
n-C5H11COCH3
RL00436
2-Heptanone (natural)
2-Heptanone(Methyl Amyl Ketone)
89VVP1B008
C08380
CCRIS 8809
CHEBI:5672
HSDB 1122
WLN: 5V1
2-OXOHEPTAN-3-YL
BBL011381
DTXSID5021916
FEMA Number 2544
Jsp000804
LP084116
LP100158
LP100159
LS-2784
NSC 7313
NSC-7313
OR034045
SBB061125
SCHEMBL1122991
STL146482
UN 1110
A802193
DSSTox_CID_1916
UNII-89VVP1B008
ZINC1531087
2-Heptanone, 98%
2-Heptanone, 99%
AN-22605
ANW-16152
CJ-05231
CJ-24088
DSSTox_GSID_21916
KB-68767
SC-19092
ACN-S002378
BB_SC-6722
BDBM50028842
DSSTox_RID_76400
LMFA12000004
MFCD00009513
ZINC01531087
AI3-01230
RTR-002152
ST51047182
TR-002152
AKOS000120708
I14-5855
J-509557
BRN 1699063
FEMA No. 2544
FT-0612484
TRA-0205300
Tox21_202164
Tox21_302935
110-43-0
MCULE-6017828463
NCGC00249180-01
NCGC00256611-01
NCGC00259713-01
CAS-110-43-0
EINECS 203-767-1
29299-43-2
2-Heptanone, natural, 98%, FG
2-Heptanone, >=98%, FCC, FG
2-Heptanone, 99% 100ml
MolPort-001-759-309
26073-EP2281810A1
26073-EP2289965A1
26073-EP2314558A1
n-Amyl methyl ketone [UN1110] [Flammable liquid]
n-Amyl methyl ketone [UN1110] [Flammable liquid]
4-01-00-03318 (Beilstein Handbook Reference)
InChI=1/C7H14O/c1-3-4-5-6-7(2)8/h3-6H2,1-2H
IUPAC nameheptan-2-one
SMILESCCCCCC(=O)C
InchiInChI=1S/C7H14O/c1-3-4-5-6-7(2)8/h3-6H2,1-2H3
FormulaC7H14O
PubChem ID8051
Molweight114.188
LogP2.14
Atoms22
Bonds21
H-bond Acceptor1
H-bond Donor0
Chemical ClassificationKetones Ketone

mVOC Specific Details

Volatilization
An experimental Henry's Law constant of 1.69X10-4 atm cu m/mole at 25 deg C(1) indicates that 2-heptanone is expected to volatilize rapidly from water surfaces(2). Based on this Henry's Law constant, the volatilization half-life from a model river (1 m deep, flowing 1 m/sec, wind velocity of 3 m/sec)(2) is estimated as 4.8 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 6 days(SRC). 2-Heptanone's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). 2-Heptanone is expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 3.86 mm Hg(3).
Literature: (1) Shiu WY, Mackay, D; J Chem Eng Data 42: 27-30 (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) Riddick JA et al; Organic Solvents 4th ed. NY: Wiley Interscience (1986)
Soil Adsorption
The Koc of 2-heptonone is estimated as 280(SRC), using a log Kow of 1.98(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that 2-heptanone 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. 35 (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
PressureReference
3.85 mm Hg at 25 deg CAmbrose D et al; J Chem Therm 7: 453-72 (1975)
MS-Links
1D-NMR-Links

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaStaphylococcus AureusNational collection of type cultures (NCTC) UKTait et al., 2014
BacteriaBacillus Amyloliquefaciens UCMB5113nanaAsari et al., 2016
BacteriaBurkholderia Ambifaria LMG 19182n/arhizosphereGroenhagen et al., 2013
BacteriaCalothrix Parietina PCC 6303n/aHoeckelmann et al., 2004
BacteriaCoagulase Negative Staphylococcimilk of cowsHettinga et al 2010
BacteriaCyanobacterian/aHoeckelmann et al., 2004
BacteriaEscherichia Colin/aSiripatrawan et al., 2008
BacteriaLactobacillus Caseifermented milkGallegos et al. 2017
BacteriaLactobacillus Paracasei Subsp ParacaseiSpanish strain collection CECTGallegos et al. 2017
BacteriaLactobacillus Rhamnosus LSL 216nanaPogačić et al., 2016
BacteriaPhormidium Sp.n/aHoeckelmann et al., 2004
BacteriaProteus Vulgaris Sp.nanaSu et al., 2016
BacteriaPseudochrobactrum Asaccharolyticum YMF3·00201nanaSu et al., 2016
BacteriaPseudomonas Chlororaphis 450growth supressive effect on Agrobacterium tumefaciens C58 and Synechococcus sp. PCC 7942Rhizosphere of maize, Kiev region, UkrainePopova et al., 2014
BacteriaRivularia Sp.n/aHoeckelmann et al., 2004
BacteriaSerratia Liquefaciens SM 1302nasoil, water, plants; digestive tracts of rodents, insects, fish, humansSchoeller et al., 1997
BacteriaSerratia Marcescens Db11n/aWeise et al., 2014
BacteriaSerratia Odorifera DSM 4582n/aWeise et al., 2014
BacteriaSerratia Proteamaculans 568n/aWeise et al., 2014
BacteriaSerratia Proteamaculans 94naspoiled meatPopova et al., 2014
BacteriaSerratia Spp. B2675n/aBruce et al., 2004
BacteriaSerratia Spp. B675n/aBruce et al., 2004
BacteriaStaphylococcus Aureusn/aHettinga et al., 2008
BacteriaStreptococcus Dysgalactiaemilk of cowsHettinga et al 2010
BacteriaStreptococcus Uberismilk of cowsHettinga et al 2010
FungiAspergillus Flavus NRRL 18543n/aBeck et al., 2012
FungiAspergillus Flavus NRRL 25347n/aBeck et al., 2012
FungiAspergillus Niger NRRL 326n/aBeck et al., 2012
FungiAspergillus Parasiticus NRRL 5862n/aBeck et al., 2012
FungiCeratocystis Sp.n/aStotzky and Schenk, 1976
FungiChaetomium GlobosumSchleibinger et al.,2005
FungiGanoderma Lucidumnasaprophytic on deciduous treesZiegenbein et al., 2006
FungiPenicillium Glabrum NRRL 766n/aBeck et al., 2012
FungiPenicillium Sp.n/aBjurman et al., 1997
FungiPhoma Sp. GS8-3nanaNaznin et al., 2014
FungiPleurotus CystidiosusnanaUsami et al., 2014
FungiPleurotus Eryngii Var. TuoliensisnanaUsami et al., 2014
FungiRhizopus Stolonifer NRRL 54667n/aBeck et al., 2012
FungiThielaviopsis Basicolan/aStotzky and Schenk, 1976
FungiTrichoderma Atroviriden/aCrutcher et al., 2013
FungiTrichoderma Reesein/aCrutcher et al., 2013
FungiTrichoderma Virensn/aCrutcher et al., 2013
FungiTrichoderma Viriden/aHung et al., 2013
FungiTuber AestivumnaTarsul (as normal forest); Daix (man made orchard)Molinier et al., 2015
FungiTuber IndicumT. melanosporum, T. borchii were collected from northern Italy (Piedmont) and T. indicum from Yunnan and Sichuan Provinces (China). Splivallo et al., 2007b
BacteriaAchromobacter Xylosoxidans AF411019Nematicidal activitycow dungXU et al., 2015
BacteriaKlebsiella Pneumoniaeclinical isolate,bacteremic patientsRees et al. 2017
BacteriaProteus Hauseri JN092591Nematicidal activitycow dungXU et al., 2015
BacteriaPseudochrobactrum Saccharolyticum AM180484Nematicidal activitycow dungXU et al., 2015
BacteriaStreptomyces Sp. GWS-BW-H5.n/aDickschat et al., 2005_2
BacteriaWautersiella Falsenii AM238687Nematicidal activitycow dungXU et al., 2015
BacteriaXanthomonas Campestris Pv. Vesicatoria 85-10n/aWeise et al., 2012
FungiTrichoderma Atroviride ATCC 74058n/aStoppacher et al., 2010
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaStaphylococcus Aureusmilk samplesGC-MS(BPX-5)no
BacteriaBacillus Amyloliquefaciens UCMB5113naGC/MSNo
BacteriaBurkholderia Ambifaria LMG 19182Luria-Bertani medium, Malt Extractn/a
BacteriaCalothrix Parietina PCC 6303n/an/a
BacteriaCoagulase Negative StaphylococciGCMS DSQno
BacteriaCyanobacterian/an/a
BacteriaEscherichia ColiSuper broth made up of tryptone, yeast, NaClHS-SPME/GC-MS
BacteriaLactobacillus CaseiMRS agarGC-IMSyes
BacteriaLactobacillus Paracasei Subsp ParacaseiMRS agarGC-IMSyes
BacteriaLactobacillus Rhamnosus LSL 216curd-based broth mediumGC/MSYes
BacteriaPhormidium Sp.n/an/a
BacteriaProteus Vulgaris Sp.LB mediumSPME-GC/MSNo
BacteriaPseudochrobactrum Asaccharolyticum YMF3·00201LB mediumSPME-GC/MSNo
BacteriaPseudomonas Chlororaphis 450LB mediumSPME-GC/MSNo
BacteriaRivularia Sp.n/an/a
BacteriaSerratia Liquefaciens SM 1302AB medium + 1% citrateGC-FID,GC/MS
BacteriaSerratia Marcescens Db11NBIIHeadspace trapping/ GC-MS
BacteriaSerratia Odorifera DSM 4582NBIIHeadspace trapping/ GC-MS
BacteriaSerratia Proteamaculans 568NBIIHeadspace trapping/ GC-MS
BacteriaSerratia Proteamaculans 94LB mediumSPME-GC/MSNo
BacteriaSerratia Spp. B2675n/an/a
BacteriaSerratia Spp. B675n/an/a
BacteriaStaphylococcus AureusMilkHS-SPME/GC-MS
BacteriaStreptococcus DysgalactiaeGCMS DSQno
BacteriaStreptococcus UberisGCMS DSQno
FungiAspergillus Flavus NRRL 18543potato dextrose agar and Polyunsaturated Fatty AcidsSPME/ GC-MS
FungiAspergillus Flavus NRRL 25347potato dextrose agar and Polyunsaturated Fatty AcidsSPME/ GC-MS
FungiAspergillus Niger NRRL 326potato dextrose agar and Polyunsaturated Fatty AcidsSPME/ GC-MS
FungiAspergillus Parasiticus NRRL 5862potato dextrose agar and Polyunsaturated Fatty AcidsSPME/ GC-MS
FungiCeratocystis Sp.n/an/a
FungiChaetomium Globosumingrain wallpaperGC/MS-SIMYes
FungiGanoderma LucidumnaGC/MSNo
FungiPenicillium Glabrum NRRL 766potato dextrose agar and Polyunsaturated Fatty AcidsSPME/ GC-MS
FungiPenicillium Sp.n/an/a
FungiPhoma Sp. GS8-3naSPME-GC/MSNo
FungiPleurotus CystidiosusnaGC/MS, GC-O, AEDANo
FungiPleurotus Eryngii Var. TuoliensisnaGC/MS, GC-O, AEDANo
FungiRhizopus Stolonifer NRRL 54667potato dextrose agar and Polyunsaturated Fatty AcidsSPME/ GC-MS
FungiThielaviopsis Basicolan/an/a
FungiTrichoderma AtroviridePotato dextrose agarHS-SPME/GC-MS
FungiTrichoderma ReeseiPotato dextrose agarHS-SPME/GC-MS
FungiTrichoderma VirensPotato dextrose agarHS-SPME/GC-MS
FungiTrichoderma VirideMalt extract agar Headspace volatiles collected with colomn/TD-GC-MS
FungiTuber AestivumnaSPME-GC/MSNo
FungiTuber IndicumYes
BacteriaAchromobacter Xylosoxidans AF411019LB liquidSPME-GC/MS
BacteriaKlebsiella PneumoniaeBHI, LB, MHB, TSBSPME / GCxGC-TOFMS
BacteriaProteus Hauseri JN092591LB liquidSPME-GC/MS
BacteriaPseudochrobactrum Saccharolyticum AM180484LB liquidSPME-GC/MS
BacteriaStreptomyces Sp. GWS-BW-H5.n/an/a
BacteriaWautersiella Falsenii AM238687LB liquidSPME-GC/MS
BacteriaXanthomonas Campestris Pv. Vesicatoria 85-10NBIIClosed airflow-system/GC-MS and PTR-MS
FungiTrichoderma Atroviride ATCC 74058Potato dextrose agarHS-SPME/GC-MS


Octan-2-one

Mass-Spectra

Compound Details

Synonymous names
ZPVFWPFBNIEHGJ-UHFFFAOYSA-N
RRAHBRHPVGNOSF-UHFFFAOYSA-N
Octanone
sec-Octanone
Hexyl methyl ketone
Methyl hexyl ketone
Metyhl Hexyl Ketone
octanone-2
2-Oxooctane
2-OCTANONE
2-octanon
Methyl n-hexyl ketone
n-Hexyl methyl ketone
AC1L1Q8Z
AC1Q2VT2
AC1Q5CI1
2-Octanone, analytical standard
ACMC-1BZO5
octane-2-oxide
Octan-2-one
octan-7-one
KSC176M5B
I854
2- octanone
SCHEMBL43776
NSC5936
CHEMBL18549
NSC3712
J2G84H29AF
O0038
CTK0H6650
NE10661
n-C6H13COCH3
RP19810
UNII-J2G84H29AF
2-octanone(Methyl Hexyl Ketone)
HSDB 5545
NSC-3712
NSC 3712
BBL011429
NSC-5936
SBB060387
AK116913
LS-2999
LP003936
2-Octanone (natural)
Jsp000838
STL146536
DTXSID4021927
FEMA Number 2802
A802298
ZINC1672808
CHEBI:87434
KB-69438
CJ-06140
CJ-27197
DA-16705
TRA0044944
AJ-29261
ANW-16240
AN-22644
MFCD00009540
BB_SC-6900
ACN-S002377
ZINC01672808
LMFA12000054
BDBM50028815
TR-002225
ST51046577
ST24031492
RTR-002225
AI3-05617
AKOS005720775
J-002527
I14-5856
FT-0613243
FEMA No. 2802
BRN 0635843
EN300-20060
2-Octanone, reagent grade, 98%
2-Octanone, >=98%, FG
111-13-7
MCULE-1152821440
EINECS 203-837-1
2-Octanone, natural, 98%, FG
MolPort-001-787-588
4-01-00-03339 (Beilstein Handbook Reference)
InChI=1/C8H16O/c1-3-4-5-6-7-8(2)9/h3-7H2,1-2H
IUPAC nameoctan-2-one
SMILESCCCCCCC(=O)C
InchiInChI=1S/C8H16O/c1-3-4-5-6-7-8(2)9/h3-7H2,1-2H3
FormulaC8H16O
PubChem ID8093
Molweight128.215
LogP2.59
Atoms25
Bonds24
H-bond Acceptor1
H-bond Donor0
Chemical ClassificationKetones Ketone

mVOC Specific Details

Boiling Point
DegreeReference
173.5Lewis, R.J. Sr.; Hawley's Condensed Chemical Dictionary 14th Edition. John Wiley & Sons, Inc. New York, NY 2001., p. 737
Volatilization
The Henry's Law constant for 2-octanone was measured as 1.88X10-4 atm-cu m/mole(1). This Henry's Law constant indicates that 2-octanone 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 5 hours(SRC). The volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec)(2) is estimated as 6 days(SRC). In water, 2-octanone had a measured volatilization flux of 40 g/min/sq m and a gas-film coefficient ratio of 0.554 at 20 deg C, indicating that volatilization from water does occur but that some attenuation of this process may be seen due to the gas-film interface(4). 2-Octanone's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). 2-Octanone is expected to volatilize from dry soil surfaces(SRC), based upon a vapor pressure of 1.35 mm Hg(3).
Literature: (1) Buttery RG et al; J Agric Food Chem 17: 385-9 (1969) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (3) Riddick JA et al; in Organic Solvents: Physical Properties and Methods of Purification. Techniques of Chemistry. 4th ed. NY,NY: Wiley-Interscience. 2: 352 (1986) (4) Rathbun RE, Tai DY; Chemosphere 13: 1009-23 (1984)
Soil Adsorption
The Koc of 2-octanone is estimated as 460(SRC), using a measured log Kow of 2.37(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that 2-octanone is expected to have moderate mobility in soil(SRC).
Literature: (1) Hansch L et al; p. 49 in Exploring QSAR. Hydrophobic, Electronic, and Steric Constants. ACS Prof Ref Book. Amer Chem Soc, Washington, DC (1995) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington DC: Amer Chem Soc pp. 4-9 (1990) (3) Swann RL et al; Res Rev 85: 23 (1983)
Vapor Pressure
PressureReference
1.35 mm Hg at 25 deg CRiddick, J.A., W.B. Bunger, Sakano T.K. Techniques of Chemistry 4th ed., Volume II. Organic Solvents. New York, NY: John Wiley and Sons., 1985., p. 352
MS-Links
1D-NMR-Links

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaCalothrix Parietina PCC 6303n/aHoeckelmann et al., 2004
BacteriaCollimonas Fungivorans Ter331n/aGarbeva et al., 2013
BacteriaPhormidium Sp.n/aHoeckelmann et al., 2004
BacteriaRivularia Sp.n/aHoeckelmann et al., 2004
BacteriaSerratia Plymuthica PRI-2Cnamaize rhizosphere, NetherlandsGarbeva et al., 2014
FungiAspergillus Flavus NRRL 18543n/aBeck et al., 2012
FungiAspergillus Flavus NRRL 25347n/aBeck et al., 2012
FungiAspergillus Niger NRRL 326n/aBeck et al., 2012
FungiAspergillus Parasiticus NRRL 5862n/aBeck et al., 2012
FungiPenicillium Glabrum NRRL 766n/aBeck et al., 2012
FungiRhizopus Stolonifer NRRL 54667n/aBeck et al., 2012
FungiTrichoderma VirideHung et al., 2013
FungiTuber Aestivumn/aAgricultural Centre of Castilla and León Community (Monasterio de la Santa Espina, Valladolid, Spain) and Navaleno (Soria, Spain).Diaz et al., 2003
FungiTuber BorchiiNoneT. melanosporum, T. borchii were collected from northern Italy (Piedmont) and T. indicum from Yunnan and Sichuan Provinces (China). Splivallo et al., 2007b
FungiTuber IndicumNoneT. melanosporum, T. borchii were collected from northern Italy (Piedmont) and T. indicum from Yunnan and Sichuan Provinces (China). Splivallo et al., 2007b
FungiTuber MelanosporumT. melanosporum, T. borchii were collected from northern Italy (Piedmont) and T. indicum from Yunnan and Sichuan Provinces (China). Splivallo et al., 2007b
BacteriaCyanobacterial Biofilmsn/aSchulz and Dickschat, 2007
BacteriaXanthomonas Campestris Pv. Vesicatoria 85-10n/aWeise et al., 2012
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaCalothrix Parietina PCC 6303n/an/a
BacteriaCollimonas Fungivorans Ter331Headspace trapping/GC-MS
BacteriaPhormidium Sp.n/an/a
BacteriaRivularia Sp.n/an/a
BacteriaSerratia Plymuthica PRI-2Csand containing artificial root exudatesGC/MSNo
FungiAspergillus Flavus NRRL 18543potato dextrose agar and Polyunsaturated Fatty AcidsSPME/ GC-MS
FungiAspergillus Flavus NRRL 25347potato dextrose agar and Polyunsaturated Fatty AcidsSPME/ GC-MS
FungiAspergillus Niger NRRL 326potato dextrose agar and Polyunsaturated Fatty AcidsSPME/ GC-MS
FungiAspergillus Parasiticus NRRL 5862potato dextrose agar and Polyunsaturated Fatty AcidsSPME/ GC-MS
FungiPenicillium Glabrum NRRL 766potato dextrose agar and Polyunsaturated Fatty AcidsSPME/ GC-MS
FungiRhizopus Stolonifer NRRL 54667potato dextrose agar and Polyunsaturated Fatty AcidsSPME/ GC-MS
FungiTrichoderma VirideMalt extract agar Headspace volatiles collected with colomn/TD-GC-MSYes
FungiTuber Aestivumn/aHeadspace solid-phase microextraction (HS-SPME) combined with GC-MS
FungiTuber BorchiiNoneNoneYes
FungiTuber IndicumNoneNoneYes
FungiTuber MelanosporumYes
BacteriaCyanobacterial Biofilmsn/an/a
BacteriaXanthomonas Campestris Pv. Vesicatoria 85-10NBIIClosed airflow-system/GC-MS and PTR-MS


Hexan-1-ol

Mass-Spectra

Compound Details

Synonymous names
Pentylcarbinol
Amylcarbinol
Caproalcohol
Hydroxyhexane
Hexalcohol
Hexanols
ZSIAUFGUXNUGDI-UHFFFAOYSA-N
Caproic alcohol
Caproyl alcohol
HEXANOL
Hexyl alcohol
HEXANOL-CMPD
Nat.Hexanol
NATURAL HEXYL ALCOHOL
1-Hydroxyhexane
1-hydroxyhexyl
BDBM9
n-Hexanol
N-hexenol
AC1Q2WFM
AC1Q2WFN
HE2
hexanol;
C6 alcohol
n-Hexyl alcohol
1-Hexanol
6CP2QER8GS
HEXYL ALCOHOL, ACTIVE
1-Hexyl alcohol
AC1L1Q9T
EPAL 6
Exxal 6
C6H14O
SCHEMBL1877
UNII-6CP2QER8GS
1-Hexanol, analytical standard
Alcohol C-6
Alcohol(C6)
Butanol, ethyl-
KSC178E1L
ACMC-1C26M
CHEMBL14085
Hexan-1-ol
Hexanol (VAN)
Hexyl alcohol (natural)
NSC9254
UN2282
CTK0H8215
Fatty alcohol(C6)
HMDB12971
HSDB 565
n-C6H13OH
WLN: Q6
BIDD:ER0298
NE10250
RL00460
HMS3039L08
n-Hexan-1-ol
DTXSID8021931
FEMA Number 2567
Hexanol-(1)
Jsp000849
LP003954
LP076753
LS-2366
NSC 9254
NSC-9254
OR249512
SBB059899
STL282713
CHEBI:87393
DSSTox_CID_1931
ZINC1699882
AN-43058
ANW-16262
Caswell No. 482E
CJ-06648
CJ-28634
DSSTox_GSID_21931
EBD2203383
SC-22734
TRA0032352
1-Hexanol, 98%
ACN-S002388
DSSTox_RID_76410
LMFA05000117
MFCD00002982
ZINC01699882
AI3-08157
RTR-002242
ST51046167
TR-002242
AKOS009031422
Alcohol C-6, Natural, Natural Hexanol
EPA Pesticide Chemical Code 079047
Exxal 6 (Salt/Mix)
J-002549
S14-1473
1-Hexanol, anhydrous, >=99%
BRN 0969167
FEMA No. 2567
FT-0607887
MLS001055374
SMR000677945
Z955123546
EN300-19338
Tox21_201335
Tox21_302953
1-Hexanol, reagent grade, 98%
111-27-3
3B1-002865
F0001-0237
Hexyl alcohol, >=98%, FCC, FG
MCULE-4299150163
NCGC00090949-01
NCGC00090949-02
NCGC00256385-01
NCGC00258887-01
CAS-111-27-3
EINECS 203-852-3
EINECS 247-346-0
25917-35-5
UN 2282 (Salt/Mix)
220713-27-9
1-Hexanol, 99% 500ml
Hexyl alcohol, natural, >=98%, FCC, FG
MolPort-001-779-716
1-Hexanol, SAJ special grade, >=99.0%
Hexanols [UN2282] [Flammable liquid]
1-Hexanol, Vetec(TM) reagent grade, 98%
81323-EP2269986A1
81323-EP2272817A1
81323-EP2301919A1
81323-EP2305687A1
81323-EP2371805A1
81323-EP2380568A1
89674-EP2272842A1
89674-EP2292613A1
89674-EP2305033A1
23275-26-5 (aluminum salt)
1-Hexanol, purum, >=98.0% (GC)
4-01-00-01694 (Beilstein Handbook Reference)
1-Hexanol, ReagentPlus(R), >=99.5% (GC)
InChI=1/C6H14O/c1-2-3-4-5-6-7/h7H,2-6H2,1H
IUPAC namehexan-1-ol
SMILESCCCCCCO
InchiInChI=1S/C6H14O/c1-2-3-4-5-6-7/h7H,2-6H2,1H3
FormulaCH3(CH2)4CH2OH
PubChem ID8103
Molweight102.177
LogP1.69
Atoms21
Bonds20
H-bond Acceptor1
H-bond Donor1
Chemical ClassificationAlcohols

mVOC Specific Details

Volatilization
The Henry's Law constant for 1-hexanol is 1.71X10-5 atm-cu m/mole(1). This Henry's Law constant indicates that 1-hexanol is expected to volatilize from water surfaces(2). Based on this Henry's Law constant, the volatilization half-life from a model river (1 m deep, flowing 1 m/sec, wind velocity of 3 m/sec)(2) is estimated as 2 days(SRC). The volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec)(2) is estimated as 20 days(SRC). 1-Hexanol's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). 1-Hexanol is expected to volatilize slowly from dry soil surfaces(SRC) based upon a vapor pressure of 0.928 mm Hg(3).
Literature: (1) Buttery RG et al; J Agric Food Chem 17: 385-9 (1969) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (3) Daubert TE, Danner RP; Physical and Thermodynamic Properties of Pure Chemicals: Data Compilation. NY: Hemisphere Pub Corp (1989)
Soil Adsorption
A Koc of 10.2 was determined for 1-hexanol on a Hagerstown silt loam soil(1). According to a suggested classification scheme(2), this Koc value suggests that 1-hexanol is expected to have very high mobility in soil.
Literature: (1) Gerstl Z, Helling CS; J Environ Sci Health 22: 55-69 (1987) (2) Swann RL et al; Res Rev 85: 17-28 (1983)
Vapor Pressure
PressureReference
0.928 mm Hg at 25 deg CDaubert, T.E., R.P. Danner. Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, D.C.: Taylor and Francis, 1989.
MS-Links
1D-NMR-Links

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaBacillus Cereus B-569n/aBlom et al., 2011
BacteriaBurkholderia Anthina LMG 20980n/aBlom et al., 2011
BacteriaBurkholderia Caledonica LMG 19076n/aBlom et al., 2011
BacteriaBurkholderia Caribensis LMG 18531n/aBlom et al., 2011
BacteriaBurkholderia Caryophylli LMG 2155n/aBlom et al., 2011
BacteriaBurkholderia Cepacia LMG 1222n/aBlom et al., 2011
BacteriaBurkholderia Cepacia LMG 1222 358RhizosphereBlom et al., 2011
BacteriaBurkholderia Fungorum LMG 16225n/aBlom et al., 2011
BacteriaBurkholderia Glathei LMG 14190n/aBlom et al., 2011
BacteriaBurkholderia Glumae LMG 2196n/aBlom et al., 2011
BacteriaBurkholderia Graminis LMG 18924n/aBlom et al., 2011
BacteriaBurkholderia Hospita LMG 20598n/aBlom et al., 2011
BacteriaBurkholderia Kururiensis LMG 19447n/aBlom et al., 2011
BacteriaBurkholderia Lata LMG 22485n/aBlom et al., 2011
BacteriaBurkholderia Phenazinium LMG 2247n/aBlom et al., 2011
BacteriaBurkholderia Phenoliruptrix LMG 22037n/aBlom et al., 2011
BacteriaBurkholderia Phytofirmans LMG 22487n/aBlom et al., 2011
BacteriaBurkholderia Pyrrocinia LMG 21822n/aBlom et al., 2011
BacteriaBurkholderia Sacchari LMG 19450n/aBlom et al., 2011
BacteriaBurkholderia Terricola LMG 20594n/aBlom et al., 2011
BacteriaBurkholderia Thailandensis LMG 20219n/aBlom et al., 2011
BacteriaBurkholderia Tropica LMG 22274n/aBlom et al., 2011
BacteriaBurkholderia Xenovorans LMG 21463n/aBlom et al., 2011
BacteriaCellulomonas Udan/aBlom et al., 2011
BacteriaChromobacterium Violaceum CV0n/aBlom et al., 2011
BacteriaEscherichia Coli OP50n/aBlom et al., 2011
BacteriaLeuconostoc Mesenteroides Subsp. Cremoris CIRM1303nagoat cheesePogačić et al., 2016
BacteriaPseudomonas Chlororaphisn/aBlom et al., 2011
BacteriaPseudomonas Simiae AUnarhizosphere of a soybean field in the province of Rajasthan, IndiaVaishnav et al., 2016
BacteriaSerratia Entomophilia A1MO2n/aBlom et al., 2011
BacteriaSerratia Marcescens MG1n/aBlom et al., 2011
BacteriaSerratia Proteamaculans B5an/aBlom et al., 2011
Fungi Ascocoryne SpGriffin et al. 2013
FungiAspergillus Flavussemichemical of the navel orangeworm mothARS culture collection (NRRL)Beck et al. 2012
FungiAspergillus Nigersemichemical of the navel orangeworm mothARS culture collection (NRRL)Beck et al. 2012
FungiAspergillus Parasiticussemichemical of the navel orangeworm mothARS culture collection (NRRL)Beck et al. 2012
FungiChaetomium GlobosumSchleibinger et al.,2005
Fungi Fusarium CulmorumSavel’eva et al 2017
FungiMuscodor Albus CZ-620n/aCorcuff et al., 2011
FungiPenicillium Glabrumsemichemical of the navel orangeworm mothARS culture collection (NRRL)Beck et al. 2012
FungiTrichodema Pseudokoningiin/aWheatley et al., 1997
FungiTuber Aestivumn/aAgricultural Centre of Castilla and León Community (Monasterio de la Santa Espina, Valladolid, Spain) and Navaleno (Soria, Spain).Diaz et al., 2003
FungiTuber Borchiin/aSplivallo et al., 2007
FungiTuber Indicumn/aSplivallo et al., 2007
FungiTuber Melanosporumn/aSplivallo et al., 2007
BacteriaSalinispora Tropica CNB-440namarine sedimentGroenhagen et al., 2016
BacteriaStreptomyces Sp. GWS-BW-H5.n/aDickschat et al., 2005_2
FungiArmillaria Mellean/aMueller et al., 2013
FungiAspergillus Flavus NRRL 18543n/aBeck et al., 2012
FungiAspergillus Flavus NRRL 25347n/aBeck et al., 2012
FungiAspergillus Niger NRRL 326n/aBeck et al., 2012
FungiAspergillus Parasiticus NRRL 5862n/aBeck et al., 2012
FungiFusarium Graminearum 15AcDONn/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON 1001tan/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON ZFR 29n/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON_4n/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON_5n/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON_6n/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON_7n/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON_8n/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON_9n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON 1002tn/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON 11791n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON 1509n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON 8046n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON NRRL38369n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON NRRL6394n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON ZFR 15n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON ZFR 37n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON ZFR 51n/aBusko et al., 2014
FungiFusarium Graminearum NIVn/aBusko et al., 2014
FungiFusarium Graminearum NIV 357n/aBusko et al., 2014
FungiFusarium Graminearum NIV ZFR 119n/aBusko et al., 2014
FungiFusarium Graminearum NIV ZFR 23n/aBusko et al., 2014
FungiFusarium Graminearum NIV ZFR 48n/aBusko et al., 2014
FungiFusarium Graminearum NIV_5n/aBusko et al., 2014
FungiFusarium Graminearum NIV_6n/aBusko et al., 2014
FungiFusarium Graminearum NIV_7n/aBusko et al., 2014
FungiFusarium Graminearum NIV_8n/aBusko et al., 2014
FungiPenicillium Glabrum NRRL 766n/aBeck et al., 2012
FungiPholiota Squarrosan/aMueller et al., 2013
FungiPleurotus CystidiosusnanaUsami et al., 2014
FungiPleurotus Eryngii Var. TuoliensisnanaUsami et al., 2014
FungiRhizopus Stolonifer NRRL 54667n/aBeck et al., 2012
FungiStropharia Rugosoannulatan/aMueller et al., 2013
FungiTrichoderma Viriden/aMueller et al., 2013
FungiVerticillium Longisporumn/aMueller et al., 2013
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaBacillus Cereus B-569MS Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Anthina LMG 20980MR-VP, MS and AngleHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Caledonica LMG 19076MR-VP and AngleHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Caribensis LMG 18531MR-VP and AngleHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Caryophylli LMG 2155MR-VP, MS and AngleHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Cepacia LMG 1222MR-VP, MS and AngleHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Cepacia LMG 1222 358MR-VP, MS and AngleHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)Yes
BacteriaBurkholderia Fungorum LMG 16225AngleHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Glathei LMG 14190MR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Glumae LMG 2196MR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Graminis LMG 18924MR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Hospita LMG 20598AngleHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Kururiensis LMG 19447MS and AngleHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Lata LMG 22485MS and AngleHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Phenazinium LMG 2247MS and AngleHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Phenoliruptrix LMG 22037MR-VP, MS and AngleHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Phytofirmans LMG 22487MR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Pyrrocinia LMG 21822AngleHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Sacchari LMG 19450MR-VP, MS and AngleHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Terricola LMG 20594MR-VP, MS and AngleHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Thailandensis LMG 20219AngleHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Tropica LMG 22274MS Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Xenovorans LMG 21463AngleHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaCellulomonas UdaMR-VP and MSHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaChromobacterium Violaceum CV0MR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaEscherichia Coli OP50MR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaLeuconostoc Mesenteroides Subsp. Cremoris CIRM1303curd-based broth mediumGC/MSYes
BacteriaPseudomonas ChlororaphisMR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaPseudomonas Simiae AUNutrient broth; King's B agar; MS mediumGC/MSNo
BacteriaSerratia Entomophilia A1MO2MSHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaSerratia Marcescens MG1MR-VP and AngleHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaSerratia Proteamaculans B5aMR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Fungi Ascocoryne Spno
FungiAspergillus FlavusPDAGC/MSyes
FungiAspergillus NigerPDAGC/MSyes
FungiAspergillus ParasiticusPDAGC/MSyes
FungiChaetomium Globosumingrain wallpaperGC/MS-SIMYes
Fungi Fusarium Culmorumno
FungiMuscodor Albus CZ-620n/aHeadspace sampler/GC-MS
FungiPenicillium GlabrumPDAGC/MSyes
FungiTrichodema PseudokoningiiLow mediumGC/MS
FungiTuber Aestivumn/aHeadspace solid-phase microextraction (HS-SPME) combined with GC-MS
FungiTuber Borchiin/an/a
FungiTuber Indicumn/an/a
FungiTuber Melanosporumn/an/a
BacteriaSalinispora Tropica CNB-440seawater-based A1GC/MS
BacteriaStreptomyces Sp. GWS-BW-H5.n/an/a
FungiArmillaria MelleaMelin-Nor krans synthetic medium (modified)Headspace trapping ( using stir bar sorptive extraction )/ GC-MS
FungiAspergillus Flavus NRRL 18543potato dextrose agar and Polyunsaturated Fatty AcidsSPME/ GC-MS
FungiAspergillus Flavus NRRL 25347potato dextrose agar and Polyunsaturated Fatty AcidsSPME/ GC-MS
FungiAspergillus Niger NRRL 326potato dextrose agar and Polyunsaturated Fatty AcidsSPME/ GC-MS
FungiAspergillus Parasiticus NRRL 5862potato dextrose agar and Polyunsaturated Fatty AcidsSPME/ GC-MS
FungiFusarium Graminearum 15AcDONyeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON 1001tayeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON ZFR 29yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON_4yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON_5yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON_6yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON_7yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON_8yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON_9yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON 1002tyeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON 11791yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON 1509yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON 8046yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON NRRL38369yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON NRRL6394yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON ZFR 15yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON ZFR 37yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON ZFR 51yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIVyeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV 357yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV ZFR 119yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV ZFR 23yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV ZFR 48yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV_5yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV_6yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV_7yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV_8yeast extract sucrose agarSPME/GC-MS
FungiPenicillium Glabrum NRRL 766potato dextrose agar and Polyunsaturated Fatty AcidsSPME/ GC-MS
FungiPholiota SquarrosaMelin-Nor krans synthetic medium (modified)Headspace trapping ( using stir bar sorptive extraction )/ GC-MS
FungiPleurotus CystidiosusnaGC/MS, GC-O, AEDANo
FungiPleurotus Eryngii Var. TuoliensisnaGC/MS, GC-O, AEDANo
FungiRhizopus Stolonifer NRRL 54667potato dextrose agar and Polyunsaturated Fatty AcidsSPME/ GC-MS
FungiStropharia RugosoannulataMelin-Nor krans synthetic medium (modified)Headspace trapping ( using stir bar sorptive extraction )/ GC-MS
FungiTrichoderma VirideMelin-Nor krans synthetic medium (modified)Headspace trapping ( using stir bar sorptive extraction )/ GC-MS
FungiVerticillium LongisporumMelin-Nor krans synthetic medium (modified)Headspace trapping ( using stir bar sorptive extraction )/ GC-MS


Cyclopentanone

Mass-Spectra

Compound Details

Synonymous names
Ketopentamethylene
Ketocyclopentane
CYCLOPENTANONE
oxocyclopentane
cyclopentanon
Adipinketon
BGTOWKSIORTVQH-UHFFFAOYSA-N
Cyclopentanone, analytical standard
cyclo-pentanone
Dumasin
Adipic ketone
Cyclopentanone (Fragrance Grade)
Cyclopentanone (Industrial Grade)
cyclopentan-1-one
AC1L1R0Y
AC1Q6EM8
KSC175E5F
CHEMBL18620
NSC4122
UN2245
WLN: L5VTJ
CTK0H5252
ACMC-209a8l
RP18421
STR00465
220W81TN3S
C00557
HSDB 2822
ZINC895304
BBL027340
Cyclopentanone, >=99%, FG
DTXSID3029154
NSC 4122
NSC-4122
OR034364
OR208686
OR208687
SBB040835
UN 2245
ZB015018
A804615
CHEBI:16486
DSSTox_CID_9154
UNII-220W81TN3S
AN-22836
ANW-17539
BP-12623
DSSTox_GSID_29154
KB-49297
LS-58062
SC-79911
TRA0014375
BDBM50028830
Cyclopentanone, ReagentPlus(R), >=99%
DSSTox_RID_78687
MFCD00001409
ZINC00895304
AI3-16609
DB-061830
RTR-034475
ST50214416
TR-034475
AKOS000118935
S14-1450
FT-0624259
Cyclopentanone, 99% 500ml
Tox21_200244
Tox21_303562
120-92-3
Cyclopentanone, ReagentPlus(R), >=99.0%
F0001-0334
Cyclopentanone [UN2245] [Flammable liquid]
MCULE-9455227735
NCGC00248575-01
NCGC00257495-01
NCGC00257798-01
CAS-120-92-3
EINECS 204-435-9
Cyclopentanone [UN2245] [Flammable liquid]
MolPort-000-871-991
22787-EP2272517A1
22787-EP2272817A1
22787-EP2272822A1
22787-EP2272832A1
22787-EP2275398A1
22787-EP2280009A1
22787-EP2280010A2
22787-EP2281817A1
22787-EP2289895A1
22787-EP2292592A1
22787-EP2292597A1
22787-EP2292606A1
22787-EP2292611A1
22787-EP2295414A1
22787-EP2295422A2
22787-EP2295436A1
22787-EP2298731A1
22787-EP2298746A1
22787-EP2298750A1
22787-EP2298767A1
22787-EP2298778A1
22787-EP2305250A1
22787-EP2305633A1
22787-EP2305651A1
22787-EP2308854A1
22787-EP2311810A1
22787-EP2314575A1
22787-EP2314583A1
22787-EP2314587A1
22787-EP2315502A1
28328-EP2269986A1
28328-EP2272817A1
28328-EP2272825A2
28328-EP2272832A1
28328-EP2275411A2
28328-EP2277848A1
28328-EP2277878A1
28328-EP2287159A1
28328-EP2292593A2
28328-EP2295411A1
28328-EP2298767A1
28328-EP2301928A1
28328-EP2305648A1
28328-EP2305649A1
28328-EP2305661A1
28328-EP2305668A1
28328-EP2308851A1
28328-EP2314577A1
117278-EP2281817A1
117278-EP2298762A2
InChI=1/C5H8O/c6-5-3-1-2-4-5/h1-4H
IUPAC namecyclopentanone
SMILESC1CCC(=O)C1
InchiInChI=1S/C5H8O/c6-5-3-1-2-4-5/h1-4H2
FormulaC5H8O
PubChem ID8452
Molweight84.118
LogP1.04
Atoms14
Bonds14
H-bond Acceptor1
H-bond Donor0
Chemical ClassificationKetones

mVOC Specific Details

Volatilization
A Henry's Law constant of 1.0X10-5 atm-cu m/mole at 25 deg C(1) indicates that volatilization of cyclopentanone from natural bodies of water should be an important fate process(2). Based upon this Henry's Law constant, the volatilization half-life from a model river (1 meter deep flowing 1 m/sec with a wind speed of 3 m/sec) has been estimated to be 3.5 days(2,SRC). The volatilization half-life from a model pond, which considers the effect of adsorption, has been estimated to be about 40 days(3,SRC). Based on the vapor pressure of 11.4 mm Hg at 25 deg C(4), cyclopentanone should evaporate from dry surfaces, especially when present in high concn such as in spill situations(SRC).
Literature: (1) Hawthorne SB et al; Environ Sci Technol 19: 992-7 (1985) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods NY: McGraw-Hill pp. 15-15 to 15-29 (1982) (3) USEPA; EXAMS II Computer Simulation (1987) (4) Daubert TE, Danner RP; Data Complilation, Tables of Properties of Pure Cmpds, Design Inst for Phys Prop Data, Am Inst for Phys Prop Data, NY,NY (1989)
Soil Adsorption
Based on an estimated water solubility of 9175 mg/L(1), a Koc value of 30 for cyclopentanone has been calculated from a regression-derived equation(1,SRC). This Koc value indicates cyclopentanone should be very highly mobile in soil(2).
Literature: (1) Lyman WJ et al; Handbook of Chemical Property Estimation Methods NY: McGraw-Hill p. 4-9 (1982) (2) Swann RL et al; Res Rev 85: 16-28 (1983)
Vapor Pressure
PressureReference
11.4 mm Hg at 25 deg CDaubert TE, Danner RP; Data Complilation, Tables of Properties of Pure Cmpds, Design Inst for Phys Prop Data, Am Inst for Phys Prop Data, NY,NY (1989)
MS-Links
1D-NMR-Links

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaActinomycetes Spp.n/aSchulz and Dickschat, 2007
BacteriaSaccharomonospora Rectivirgula DSM 43113nasoilWilkins, 1996
BacteriaSaccharomonospora Viridis DSM 43017nasoilWilkins, 1996
BacteriaSalinispora Tropica CNB-440namarine sedimentGroenhagen et al., 2016
BacteriaStreptomyces Albidoflavus AMI 246n/aSchoeller et al., 2002
BacteriaStreptomyces Albus Subsp. Pathocidicus IFO 13812n/aSchoeller et al., 2002
BacteriaStreptomyces Antibioticus ETH 22014n/aSchoeller et al., 2002
BacteriaStreptomyces Aureofaciens ETH 28832n/aSchoeller et al., 2002
BacteriaStreptomyces Coelicolor ATCC 21666n/aSchoeller et al., 2002
BacteriaStreptomyces Coelicolor DSM 40233n/aSchoeller et al., 2002
BacteriaStreptomyces Diastatochromogenes ETH 18822n/aSchoeller et al., 2002
BacteriaStreptomyces Griseus ATCC 23345n/aSchoeller et al., 2002
BacteriaStreptomyces Griseus IFO 13849n/aSchoeller et al., 2002
BacteriaStreptomyces Hirsutus ATCC 19773n/aSchoeller et al., 2002
BacteriaStreptomyces Hirsutus ETH 1666n/aSchoeller et al., 2002
BacteriaStreptomyces Hygroscopicus ATCC 27438n/aSchoeller et al., 2002
BacteriaStreptomyces Hygroscopicus IFO 13255n/aSchoeller et al., 2002
BacteriaStreptomyces Murinus DSM 40091n/aSchoeller et al., 2002
BacteriaStreptomyces Murinus NRRL 8171n/aSchoeller et al., 2002
BacteriaStreptomyces Rishiriensis AMI 224n/aSchoeller et al., 2002
BacteriaStreptomyces Spp. AMI 240n/aSchoeller et al., 2002
BacteriaStreptomyces Thermoviolaceus CBS 111.62n/aSchoeller et al., 2002
FungiAspergillus Flavus NRRL 18543n/aBeck et al., 2012
FungiAspergillus Flavus NRRL 25347n/aBeck et al., 2012
FungiAspergillus Niger NRRL 326n/aBeck et al., 2012
FungiAspergillus Parasiticus NRRL 5862n/aBeck et al., 2012
FungiPenicillium Commune Pittnain dry-cured meat products, cheeseSunesson et al., 1995
FungiPenicillium Glabrum NRRL 766n/aBeck et al., 2012
FungiPhialophora Fastigiata ConantnanaSunesson et al., 1995
FungiRhizopus Stolonifer NRRL 54667n/aBeck et al., 2012
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaActinomycetes Spp.n/an/a
BacteriaSaccharomonospora Rectivirgula DSM 43113Nutrient agar CM3GC/MS
BacteriaSaccharomonospora Viridis DSM 43017Nutrient agar CM3GC/MS
BacteriaSalinispora Tropica CNB-440seawater-based A1GC/MS
BacteriaStreptomyces Albidoflavus AMI 246n/an/a
BacteriaStreptomyces Albus Subsp. Pathocidicus IFO 13812n/an/a
BacteriaStreptomyces Antibioticus ETH 22014n/an/a
BacteriaStreptomyces Aureofaciens ETH 28832n/an/a
BacteriaStreptomyces Coelicolor ATCC 21666n/an/a
BacteriaStreptomyces Coelicolor DSM 40233n/an/a
BacteriaStreptomyces Diastatochromogenes ETH 18822n/an/a
BacteriaStreptomyces Griseus ATCC 23345n/an/a
BacteriaStreptomyces Griseus IFO 13849n/an/a
BacteriaStreptomyces Hirsutus ATCC 19773n/an/a
BacteriaStreptomyces Hirsutus ETH 1666n/an/a
BacteriaStreptomyces Hygroscopicus ATCC 27438n/an/a
BacteriaStreptomyces Hygroscopicus IFO 13255n/an/a
BacteriaStreptomyces Murinus DSM 40091n/an/a
BacteriaStreptomyces Murinus NRRL 8171n/an/a
BacteriaStreptomyces Rishiriensis AMI 224n/an/a
BacteriaStreptomyces Spp. AMI 240n/an/a
BacteriaStreptomyces Thermoviolaceus CBS 111.62n/an/a
FungiAspergillus Flavus NRRL 18543potato dextrose agar and Polyunsaturated Fatty AcidsSPME/ GC-MS
FungiAspergillus Flavus NRRL 25347potato dextrose agar and Polyunsaturated Fatty AcidsSPME/ GC-MS
FungiAspergillus Niger NRRL 326potato dextrose agar and Polyunsaturated Fatty AcidsSPME/ GC-MS
FungiAspergillus Parasiticus NRRL 5862potato dextrose agar and Polyunsaturated Fatty AcidsSPME/ GC-MS
FungiPenicillium Commune PittDG18GC/MS
FungiPenicillium Glabrum NRRL 766potato dextrose agar and Polyunsaturated Fatty AcidsSPME/ GC-MS
FungiPhialophora Fastigiata ConantDG18GC/MS
FungiRhizopus Stolonifer NRRL 54667potato dextrose agar and Polyunsaturated Fatty AcidsSPME/ GC-MS


Octan-3-ol

Mass-Spectra

Compound Details

Synonymous names
Amylethylcarbinol
Ethylamylcarbinol
Ethylhexyl alcohol
NMRPBPVERJPACX-UHFFFAOYSA-N
Ethyl-n-amylcarbinol
1-Ethylhexanol
Ethyl amyl carbinol
Amyl ethyl carbinol
AC1L1XJY
3-OCTANOL
Octanol, mixed isomers
Octanol-3
D-n-Octanol
ACMC-20apgg
3-Octyl Alcohol
Octyl alcohol, mixed isomers
ACMC-1BL6Z
3-Octanol, analytical standard
dl-3-Octanol
8768AB
Octan-3-ol
CTK1H2870
O0121
CHEMBL487998
SCHEMBL112339
n-Octan-3-ol
C17144
AK116654
LS-2998
LP084019
3-Octanol (natural)
OR019894
SBB059904
CHEBI:80945
A814407
ANW-33110
AN-25289
AN-21522
LS-98139
MFCD00004590
(S)-3-Octanol
LMFA05000568
3-Octanol, 99%
TR-037191
ST51046171
ST24048830
KB-183851
AI3-37213
AKOS009156959
I14-1163
I14-6310
FT-0616281
BRN 1697461
FT-0616280
FEMA No. 3581
589-98-0
(1)-Octan-3-ol
MCULE-6682377557
EINECS 209-667-4
EINECS 249-405-6
EINECS 243-713-4
29063-28-3
20296-29-1
3-Octanol, >=97%, FCC, FG
MolPort-001-759-253
3-Octanol, natural, >=97%, FCC, FG
4-01-00-01756 (Beilstein Handbook Reference)
IUPAC nameoctan-3-ol
SMILESCCCCCC(CC)O
InchiInChI=1S/C8H18O/c1-3-5-6-7-8(9)4-2/h8-9H,3-7H2,1-2H3
FormulaC8H18O
PubChem ID11527
Molweight130.231
LogP2.63
Atoms27
Bonds26
H-bond Acceptor1
H-bond Donor1
Chemical ClassificationAlcohols

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
FungiFusarium SpPierce et al. 1991
FungiPenicillium CorymbiferumPierce et al. 1991
FungiScolulariopsis BrevicaulisPierce et al. 1991
FungiNoneFortywoodland of the Basilicata regionMauriello et al., 2004
FungiAspergillus Flavusn/aStotzky and Schenk, 1976
FungiAspergillus Flavus NRRL 18543n/aBeck et al., 2012
FungiAspergillus Flavus NRRL 25347n/aBeck et al., 2012
FungiAspergillus Niger NRRL 326n/aBeck et al., 2012
FungiAspergillus Ornatusn/aMeruva et al., 2004
FungiAspergillus Parasiticus NRRL 5862n/aBeck et al., 2012
FungiAspergillus SydowiinanaSteiner et al., 2007
FungiAspergillus UstusPolizzi et al., 2012
FungiAspergillus VersicolornanaSteiner et al., 2007
FungiAspergillus Versicolor Tiraboschinadamp indoor environments, food productsSunesson et al., 1995
FungiChaetomium GlobosumSchleibinger et al.,2005
FungiEurotium AmstelodamiSchleibinger et al.,2005
FungiFomes Fomentarius160-year-old beech forest,51°46´N 9°34´E,Solling,low mountain range,central GermanyHolighaus et al. 2014
FungiFomitopsis PinicolanaGermanyRösecke et al., 2000
FungiPencillium ChrysogenumNoneNoneMeruva et al., 2004
FungiPenicillium BrevicompactumSchleibinger et al.,2005
FungiPenicillium Chrysogenumn/aMeruva et al., 2004
FungiPenicillium Glabrum NRRL 766n/aBeck et al., 2012
FungiPenicillium Paneum (Conidia)n/aChitarra et al., 2004
FungiPiptoporus BetulinusnaSachsenwald near HamburgRösecke et al., 2000
FungiPleurotus Eryngii Var. TuoliensisnanaUsami et al., 2014
FungiRhizopus Stolonifer NRRL 54667n/aBeck et al., 2012
Fungi Trametes VersicolorDrilling and Dettner 2009
FungiTrichoderma AtrovirideCrutcher et al., 2013
FungiTrichoderma Atroviride ATCC 74058n/aStoppacher et al., 2010
FungiTrichoderma ReeseiCrutcher et al., 2013
FungiTrichoderma VirensCrutcher et al., 2013
FungiTuber Aestivumn/aAgricultural Centre of Castilla and León Community (Monasterio de la Santa Espina, Valladolid, Spain) and Navaleno (Soria, Spain).Diaz et al., 2003
FungiTuber BorchiiInhibit the development of Arabidopsis thaliana and modify its oxidative metabolismSplivallo et al., 2007
FungiTuber Excavatumn/aFortywoodland of the Basilicata regionMauriello et al., 2004
FungiTuber Melanosporumn/aSplivallo et al., 2007
FungiTuber Uncinatumn/aFrance, Italy, Switzerland, the UK, Austria, Romania, and HungarySplivallo et al., 2012
FungiPleurotus Sajor-cajunanaÇağlarırmak et al., 2007
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
FungiFusarium SpGC-FIDyes
FungiPenicillium CorymbiferumGC-FIDyes
FungiScolulariopsis BrevicaulisGC-FIDyes
FungiNonemicroextraction–gas chromatography–mass spectrometry analysis (SPME–GC–MS)No
FungiAspergillus Flavusn/an/a
FungiAspergillus Flavus NRRL 18543potato dextrose agar and Polyunsaturated Fatty AcidsSPME/ GC-MS
FungiAspergillus Flavus NRRL 25347potato dextrose agar and Polyunsaturated Fatty AcidsSPME/ GC-MS
FungiAspergillus Niger NRRL 326potato dextrose agar and Polyunsaturated Fatty AcidsSPME/ GC-MS
FungiAspergillus OrnatusPotato dextrose agar Closedloop stripping analysis and GC/TOF-MS.
FungiAspergillus Parasiticus NRRL 5862potato dextrose agar and Polyunsaturated Fatty AcidsSPME/ GC-MS
FungiAspergillus SydowiinaGC/MSNo
FungiAspergillus Ustusmalt extract agar (MEA), wallpaper, plasterboardSPME/GC-MS
FungiAspergillus VersicolornaGC/MSNo
FungiAspergillus Versicolor TiraboschiDG18GC/MS
FungiChaetomium Globosumingrain wallpaperGC/MS-SIMYes
FungiEurotium Amstelodamiingrain wallpaperGC/MS-SIMYes
FungiFomes FomentariusGC-MS (SIM)yes
FungiFomitopsis PinicolanaGC/MSNo
FungiPencillium ChrysogenumPotato dextrose agar Closedloop stripping analysis and GC/TOF-MS.Yes
FungiPenicillium Brevicompactumingrain wallpaperGC/MS-SIMYes
FungiPenicillium ChrysogenumPotato dextrose agar Closedloop stripping analysis and GC/TOF-MS.
FungiPenicillium Glabrum NRRL 766potato dextrose agar and Polyunsaturated Fatty AcidsSPME/ GC-MS
FungiPenicillium Paneum (Conidia)Malt extract mediumHeadspace analysis using a Fisons Instruments autosampler HS 800 (Interscience, Breda, The Netherlands) GC/MS.
FungiPiptoporus BetulinusnaGC/MSNo
FungiPleurotus Eryngii Var. TuoliensisnaGC/MS, GC-O, AEDANo
FungiRhizopus Stolonifer NRRL 54667potato dextrose agar and Polyunsaturated Fatty AcidsSPME/ GC-MS
Fungi Trametes Versicolorno
FungiTrichoderma AtroviridePotato dextrose agarHS-SPME/GC-MS no
FungiTrichoderma Atroviride ATCC 74058Potato dextrose agarHS-SPME/GC-MS
FungiTrichoderma ReeseiPotato dextrose agarHS-SPME/GC-MS no
FungiTrichoderma VirensPotato dextrose agarHS-SPME/GC-MS no
FungiTuber Aestivumn/aHeadspace solid-phase microextraction (HS-SPME) combined with GC-MS
FungiTuber Borchiin/an/a
FungiTuber Excavatumn/amicroextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)
FungiTuber Melanosporumn/an/a
FungiTuber Uncinatumn/aSPME-GC-MS
FungiPleurotus Sajor-cajunaGC/MSNo


Hexan-2-one

Mass-Spectra

Compound Details

Synonymous names
Propylacetone
QQZOPKMRPOGIEB-UHFFFAOYSA-N
Hexanone
2-hexanone_GurudeebanSatyavani
MBK|
MNBK
MBK
Butyl methyl ketone
Methyl butyl ketone
hexane one
2-Oxohexane
Hexanone-2
2-HEXANONE
2-hexanal
Methyl N-butyl ketone
methyl-4-pentanone
n-Butyl methyl ketone
Ketone, butyl methyl
AC1L1XO0
2-Hexanone, analytical standard
6QDY60NH6N
AC1Q2V81
Butanone, ethyl-
2 -hexanone
KSC223M0P
hexane-2-one
Hexan-2-one
SCHEMBL43282
UNII-6QDY60NH6N
7510AF
n-C4H9COCH3
HMDB05842
HSDB 543
CTK1C3607
STR04219
CHEMBL195861
2-Hexanone Methyl n-butyl ketone
ACMC-209mb7
RP18709
CCRIS 8810
DTXSID0022068
OR010868
LP027947
BBL011434
STL146542
SBB061262
OR290906
ZINC2034597
A832195
A801945
CHEBI:89206
AN-21543
ANW-33185
CJ-31901
LS-75436
CJ-07522
MFCD00009482
BB_SC-6917
LMFA12000048
ZINC02034597
KB-171983
ST51047300
DB-003271
TR-020540
RTR-020540
J-509559
I14-4180
AKOS000118992
FT-0612492
BRN 1737676
TRA-0205942
2-Hexanone, reagent grade, 98%
F0001-1552
591-78-6
MCULE-3554390184
EINECS 209-731-1
30637-87-7
2-Hexanone, 98% 10g
MolPort-001-759-240
74377-EP2281821A1
74377-EP2269986A1
74377-EP2308857A1
74377-EP2380568A1
26072-EP2314558A1
74378-EP2308857A1
26072-EP2287159A1
2-Hexanone, purum, >=96.0% (GC)
4-01-00-03298 (Beilstein Handbook Reference)
InChI=1/C6H12O/c1-3-4-5-6(2)7/h3-5H2,1-2H
IUPAC namehexan-2-one
SMILESCCCCC(=O)C
InchiInChI=1S/C6H12O/c1-3-4-5-6(2)7/h3-5H2,1-2H3
FormulaC6H12O
PubChem ID11583
Molweight100.161
LogP1.7
Atoms19
Bonds18
H-bond Acceptor1
H-bond Donor0
Chemical ClassificationKetones Ketone

mVOC Specific Details

Volatilization
The Henry's Law constant for 2-hexanone is estimated as 9.3X10-5 atm-cu m/mole(SRC) derived from its vapor pressure, 11.6 mm Hg(1), and water solubility, 17,200 mg/L(2). This Henry's Law constant indicates that 2-hexanone 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 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 7 days(SRC). 2-Hexanone's estimated Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). The potential for volatilization of 2-hexanone from dry soil surfaces may exist(SRC) based upon a vapor pressure of 11.6 mm Hg(1).
Literature: (1) Riddick JA et al; Organic Solvents: Physical Properties and Methods of Purification 4th ed NY,NY: Wiley Interscience (1986) (2) Yalkowsky SH, He Y; Handbook of Aqueous Solubility Data. CRC Press LLC, Boca Raton, FL. p. 301 (2003) (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 2-hexanone is estimated as 134(SRC), using a log Kow of 1.38(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that 2-hexanone is expected to have high mobility in soil.
Literature: (1) Hansch C et al; Exploring QSAR Hydrophobic, Electronic and Stearic Constants Washington,DC: Amer Chem Soc p. 24 (1995) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 4-9 (1990) (3) Swann RL et al; Res Rev 85: 23 (1983)
Vapor Pressure
PressureReference
11.6 mm Hg at 25 deg CRiddick, J.A., W.B. Bunger, Sakano T.K. Techniques of Chemistry 4th ed., Volume II. Organic Solvents. New York, NY: John Wiley and Sons., 1985.
MS-Links
1D-NMR-Links

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaCollimonas Fungivorans Ter331n/aGarbeva et al., 2013
BacteriaCollimonas Pratensis Ter91n/aGarbeva et al., 2013
FungiAspergillus Flavus NRRL 18543n/aBeck et al., 2012
FungiAspergillus Flavus NRRL 25347n/aBeck et al., 2012
FungiAspergillus Niger NRRL 326n/aBeck et al., 2012
FungiAspergillus Parasiticus NRRL 5862n/aBeck et al., 2012
FungiChaetomium GlobosumSchleibinger et al.,2005
FungiEurotium AmstelodamiSchleibinger et al.,2005
FungiPenicillium Glabrum NRRL 766n/aBeck et al., 2012
FungiRhizopus Stolonifer NRRL 54667n/aBeck et al., 2012
FungiTuber MelanosporumT. melanosporum, T. borchii were collected from northern Italy (Piedmont) and T. indicum from Yunnan and Sichuan Provinces (China). Splivallo et al., 2007b
BacteriaKlebsiella Sp.n/aSchulz and Dickschat, 2007
BacteriaXanthomonas Campestris Pv. Vesicatoria 85-10n/aWeise et al., 2012
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaCollimonas Fungivorans Ter331sand supplemented with artificial root exudatesHeadspace trapping/GC-MS
BacteriaCollimonas Pratensis Ter91sand supplemented with artificial root exudatesHeadspace trapping/GC-MS
FungiAspergillus Flavus NRRL 18543potato dextrose agar and Polyunsaturated Fatty AcidsSPME/ GC-MS
FungiAspergillus Flavus NRRL 25347potato dextrose agar and Polyunsaturated Fatty AcidsSPME/ GC-MS
FungiAspergillus Niger NRRL 326potato dextrose agar and Polyunsaturated Fatty AcidsSPME/ GC-MS
FungiAspergillus Parasiticus NRRL 5862potato dextrose agar and Polyunsaturated Fatty AcidsSPME/ GC-MS
FungiChaetomium Globosumingrain wallpaperGC/MS-SIMYes
FungiEurotium Amstelodamiingrain wallpaperGC/MS-SIMYes
FungiPenicillium Glabrum NRRL 766potato dextrose agar and Polyunsaturated Fatty AcidsSPME/ GC-MS
FungiRhizopus Stolonifer NRRL 54667potato dextrose agar and Polyunsaturated Fatty AcidsSPME/ GC-MS
FungiTuber MelanosporumYes
BacteriaKlebsiella Sp.n/an/a
BacteriaXanthomonas Campestris Pv. Vesicatoria 85-10NBIIClosed airflow-system/GC-MS and PTR-MS


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 name5-ethyloxolan-2-one
SMILESCCC1CCC(=O)O1
InchiInChI=1S/C6H10O2/c1-2-5-3-4-6(7)8-5/h5H,2-4H2,1H3
FormulaC6H10O2
PubChem ID12756
Molweight114.144
LogP1.09
Atoms18
Bonds18
H-bond Acceptor1
H-bond Donor0
Chemical ClassificationLactone lactones esters heterocyclic compounds

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
FungiPenicillium Crustosumn/aFischer et al., 1999
BacteriaDinoroseobacter Shibae Strain DFL-27n/aDickschat et al., 2005_4
BacteriaLoktanella Sp. Bio-204n/aDickschat et al., 2005_4
FungiAspergillus Flavus NRRL 18543n/aBeck et al., 2012
FungiAspergillus Flavus NRRL 25347n/aBeck et al., 2012
FungiAspergillus Niger NRRL 326n/aBeck et al., 2012
FungiAspergillus Parasiticus NRRL 5862n/aBeck et al., 2012
FungiPenicillium Glabrum NRRL 766n/aBeck et al., 2012
FungiRhizopus Stolonifer NRRL 54667n/aBeck et al., 2012
Fungi Trichoderman Sp.Wickel et al. 2013
BacteriaDinoroseobacter Sp.n/aSchulz and Dickschat, 2007
BacteriaLoktanella Sp.n/aSchulz and Dickschat, 2007
BacteriaNannocystis Exedens Na EB37n/aDickschat et al., 2007
BacteriaNannocystis Exedens Subsp. Cinnabarina Na C29n/aDickschat et al., 2007
BacteriaStigmatella Sp.n/aSchulz and Dickschat, 2007
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
FungiPenicillium Crustosumyeast extract sucrose agarn/a
BacteriaDinoroseobacter Shibae Strain DFL-27n/an/a
BacteriaLoktanella Sp. Bio-204n/an/a
FungiAspergillus Flavus NRRL 18543potato dextrose agar and Polyunsaturated Fatty AcidsSPME/ GC-MS
FungiAspergillus Flavus NRRL 25347potato dextrose agar and Polyunsaturated Fatty AcidsSPME/ GC-MS
FungiAspergillus Niger NRRL 326potato dextrose agar and Polyunsaturated Fatty AcidsSPME/ GC-MS
FungiAspergillus Parasiticus NRRL 5862potato dextrose agar and Polyunsaturated Fatty AcidsSPME/ GC-MS
FungiPenicillium Glabrum NRRL 766potato dextrose agar and Polyunsaturated Fatty AcidsSPME/ GC-MS
FungiRhizopus Stolonifer NRRL 54667potato dextrose agar and Polyunsaturated Fatty AcidsSPME/ GC-MS
Fungi Trichoderman Sp.no
BacteriaDinoroseobacter Sp.n/an/a
BacteriaLoktanella Sp.n/an/a
BacteriaNannocystis Exedens Na EB37n/an/a
BacteriaNannocystis Exedens Subsp. Cinnabarina Na C29n/an/a
BacteriaStigmatella Sp.n/an/a


Nonan-2-one

Mass-Spectra

Compound Details

Synonymous names
VKCYHJWLYTUGCC-UHFFFAOYSA-N
Nonanone
beta-Nonanone
Methyl heptyl ketone
Heptyl methyl ketone
AC1Q2VVN
2-NONANONE
NONANONE-2
Ketone, heptyl methyl
n-HEPTYL METHYL KETONE
METHYL N-HEPTYL KETONE
ZE5K73YN2Z
2-Nonanone, analytical standard
KSC220E7J
AC1L217X
.beta.-Nonanone
Nonan-2-one
ACMC-209pnb
UNII-ZE5K73YN2Z
N0293
CTK1C0274
SCHEMBL103970
n-C7H15COCH3
NE10665
NSC14760
RL05133
SCHEMBL626185
WLN: 7V1
SBB061540
DTXSID2022125
CHEMBL2228473
SCHEMBL4089642
STL146543
BBL011435
2-Nonanone (natural)
LS-2987
AK325631
LP084665
ZINC1653216
A840259
CHEBI:77927
DSSTox_CID_2125
KB-25771
AN-20502
ANW-37509
TRA0044632
NSC-14760
NSC 14760
DSSTox_GSID_22125
2-Nonanone, >=99%
LMFA12000052
MFCD00009553
BB_SC-6918
RTR-025712
ST51047545
TR-025712
AKOS005720803
I14-4192
FEMA No. 2785
FT-0658401
BRN 1743645
EN300-19772
Tox21_303845
821-55-6
NCGC00357115-01
MCULE-9635928766
EINECS 212-480-0
CAS-821-55-6
30642-09-2
2-Nonanone, >=99%, FCC, FG
MolPort-001-787-669
2-Nonanone, natural, >=97%, FCC, FG
InChI=1/C9H18O/c1-3-4-5-6-7-8-9(2)10/h3-8H2,1-2H
IUPAC namenonan-2-one
SMILESCCCCCCCC(=O)C
InchiInChI=1S/C9H18O/c1-3-4-5-6-7-8-9(2)10/h3-8H2,1-2H3
FormulaC9H18O
PubChem ID13187
Molweight142.242
LogP3.03
Atoms28
Bonds27
H-bond Acceptor1
H-bond Donor0
Chemical ClassificationKetones

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaAcinetobacter Johnsonii ATCC 9036American Type Culture Collection (ATCC), Rockville, MD or wild strains identified at the University of Kentucky Dept. of Animal Sciences Food Microbiology LaboratoryElgaali et al. 2002
BacteriaAlcaligenes Faecalis YMF3·00172nanaSu et al., 2016
BacteriaBacillus SimplexReduction of movement or death of Panagrelleus redivivus and Bursaphelenchus xylophilus.Gu et al., 2007
BacteriaBacillus SubtilisReduction of movement or death of Panagrelleus redivivus and Bursaphelenchus xylophilus.Gu et al., 2007
BacteriaBacillus WeihenstephanensisReduction of movement or death of Panagrelleus redivivus and Bursaphelenchus xylophilus.Gu et al., 2007
BacteriaBurkholderia Ambifaria LMG 17828n/aBurkholderia ambifaria LMG 17828 from root, LMG 19182 from rhizosphere and LMG 19467 from clinical.Groenhagen et al., 2013
BacteriaBurkholderia Ambifaria LMG 19182n/aBurkholderia ambifaria LMG 17828 from root, LMG 19182 from rhizosphere and LMG 19467 from clinical.Groenhagen et al., 2013
BacteriaBurkholderia Ambifaria LMG 19467n/aBurkholderia ambifaria LMG 17828 from root, LMG 19182 from rhizosphere and LMG 19467 from clinical.Groenhagen et al., 2013
BacteriaBurkholderia Andropogonis LMG 2129n/aBlom et al., 2011
BacteriaBurkholderia Anthina LMG 20980n/aBlom et al., 2011
BacteriaBurkholderia Caribensis LMG 18531n/aBlom et al., 2011
BacteriaBurkholderia Caryophylli LMG 2155n/aBlom et al., 2011
BacteriaBurkholderia Cepacia LMG 1222n/aBlom et al., 2011
BacteriaBurkholderia Cepacia LMG 1222 358RhizosphereBlom et al., 2011
BacteriaBurkholderia Fungorum LMG 16225n/aBlom et al., 2011
BacteriaBurkholderia Gladioli LMG 2216n/aBlom et al., 2011
BacteriaBurkholderia Glathei LMG 14190n/aBlom et al., 2011
BacteriaBurkholderia Glumae LMG 2196n/aBlom et al., 2011
BacteriaBurkholderia Graminis LMG 18924n/aBlom et al., 2011
BacteriaBurkholderia Hospita LMG 20598n/aBlom et al., 2011
BacteriaBurkholderia Lata LMG 6993n/aBlom et al., 2011
BacteriaBurkholderia Phenoliruptrix LMG 22037n/aBlom et al., 2011
BacteriaBurkholderia Phytofirmans LMG 22487n/aBlom et al., 2011
BacteriaBurkholderia Pyrrocinia LMG 21822n/aBlom et al., 2011
BacteriaBurkholderia Terricola LMG 20594n/aBlom et al., 2011
BacteriaCarnobacterium Divergens 9Pn/aErcolini et al., 2009
BacteriaCarnobacterium Maltaromaticumn/aErcolini et al., 2009
BacteriaChromobacterium Violaceum CV0n/aBlom et al., 2011
BacteriaCitrobacter Freundii ATCC 33128American Type Culture Collection (ATCC), Rockville, MD or wild strains identified at the University of Kentucky Dept. of Animal Sciences Food Microbiology LaboratoryElgaali et al. 2002
BacteriaClostridium Difficileoutbreak 2006 UKRees et al 2016
BacteriaCorynebacterium Accolens V12028clinical isolateLemfack et al. 2016
BacteriaCorynebacterium Jeikeum V12131clinical isolateLemfack et al. 2016
BacteriaCorynebacterium Jeikeum V12209clinical isolateLemfack et al. 2016
BacteriaCorynebacterium Minutissimum ATCC 23348clinical isolate,trunk of adult femaleLemfack et al. 2016
BacteriaCorynebacterium Striatum RV2clinical isolateLemfack et al. 2016
BacteriaCorynebacterium Striatum V6894clinical isolateLemfack et al. 2016
BacteriaEnterobacter Aerogenes ATCC 13048American Type Culture Collection (ATCC), Rockville, MD or wild strains identified at the University of Kentucky Dept. of Animal Sciences Food Microbiology LaboratoryElgaali et al. 2002
BacteriaEnterobacter Aerogenes KY2American Type Culture Collection (ATCC), Rockville, MD or wild strains identified at the University of Kentucky Dept. of Animal Sciences Food Microbiology LaboratoryElgaali et al. 2002
BacteriaEnterobacter Cloacae ATCC 13047American Type Culture Collection (ATCC), Rockville, MD or wild strains identified at the University of Kentucky Dept. of Animal Sciences Food Microbiology LaboratoryElgaali et al. 2002
BacteriaEscherichia Colin/aSiripatrawan et al., 2008
BacteriaEscherichia Coli ATCC 25922American Type Culture Collection (ATCC), Rockville, MD or wild strains identified at the University of Kentucky Dept. of Animal Sciences Food Microbiology LaboratoryElgaali et al. 2002
BacteriaEscherichia Coli ATCC15547American Type Culture Collection (ATCC), Rockville, MD or wild strains identified at the University of Kentucky Dept. of Animal Sciences Food Microbiology LaboratoryElgaali et al. 2002
BacteriaEscherichia Coli O157:H7China Center of Industrial culture Collection, China General Microbiological Culture Collection CenterChen et Al. 2016
BacteriaEscherichia Coli OP50n/aBlom et al., 2011
BacteriaKlebsiella Pneumoniaen/aElgaali et al., 2002
BacteriaLactobacillus Lactis ATCC 11955American Type Culture Collection (ATCC), Rockville, MD or wild strains identified at the University of Kentucky Dept. of Animal Sciences Food Microbiology LaboratoryElgaali et al. 2002
BacteriaLactobacillus Rhamnosus LSL 212nanaPogačić et al., 2016
BacteriaMicrobacterium OxydansReduction of movement or death of Panagrelleus redivivus and Bursaphelenchus xylophilus.Gu et al., 2007
BacteriaPaenibacillus Polymyxa Sb3-1collection TU GrazRybakova et al. 2017
BacteriaPandoraea Norimbergensis LMG 18379n/aBlom et al., 2011
BacteriaProteus Vulgaris Sp.nanaSu et al., 2016
BacteriaPseudochrobactrum Asaccharolyticum YMF3·00201nanaSu et al., 2016
BacteriaPseudomonas Aeruginosa PA01nanaBriard et al., 2016
BacteriaPseudomonas Brassicacearum USB2101reduces mycelium growth and sclerotia germination of Sclerotinia sclerotiorum USB-F593; lyses red blood cellsrhizosphere of bean plants, southern ItalyGiorgio et al., 2015
BacteriaPseudomonas Brassicacearum USB2102reduces mycelium growth and sclerotia germination of Sclerotinia sclerotiorum USB-F593; lyses red blood cellsrhizosphere of bean plants, southern ItalyGiorgio et al., 2015
BacteriaPseudomonas Brassicacearum USB2104reduces mycelium growth and sclerotia germination of Sclerotinia sclerotiorum USB-F593; lyses red blood cellsrhizosphere of bean plants, southern ItalyGiorgio et al., 2015
BacteriaPseudomonas Chlororaphisn/aBlom et al., 2011
BacteriaPseudomonas Chlororaphis 450inhibits growth of Agrobacterium tumefaciens C58, Synechococcus sp. PCC 7942 and Rhizoctonia solani, kills Caenorhabditis elegansRhizosphere of maize, Kiev region, UkrainePopova et al., 2014
BacteriaPseudomonas Fluorescens ATCC 13525American Type Culture Collection (ATCC), Rockville, MD or wild strains identified at the University of Kentucky Dept. of Animal Sciences Food Microbiology LaboratoryElgaali et al. 2002
BacteriaPseudomonas Fluorescens WCS 417rn/aBlom et al., 2011
BacteriaPseudomonas Jessenii S34naphyllosphere of field-grown potato plantsHunziker et al., 2015
BacteriaPseudomonas Putida ISOfn/aBlom et al., 2011
BacteriaPseudomonas Putida USB2105reduces mycelium growth and sclerotia germination of Sclerotinia sclerotiorum USB-F593; lyses red blood cellsrhizosphere of bean plants, southern ItalyGiorgio et al., 2015
BacteriaPseudomonas Syringae S22naphyllosphere of field-grown potato plantsHunziker et al., 2015
BacteriaSchewanella Putrefaciens ATCC 8071American Type Culture Collection (ATCC), Rockville, MD or wild strains identified at the University of Kentucky Dept. of Animal Sciences Food Microbiology LaboratoryElgaali et al. 2002
BacteriaSerratia Entomophilia A1MO2n/aBlom et al., 2011
BacteriaSerratia Liquefaciens SM 1302nasoil, water, plants; digestive tracts of rodents, insects, fish, humansSchoeller et al., 1997
BacteriaSerratia MarcescensReduction of movement or death of Panagrelleus redivivus and Bursaphelenchus xylophilus.Gu et al., 2007
BacteriaSerratia Marcescens MG1n/aBlom et al., 2011
BacteriaSerratia Plymuthica HRO-C48n/aBlom et al., 2011
BacteriaSerratia Plymuthica IC14n/aBlom et al., 2011
BacteriaSerratia Proteamaculans B5an/aBlom et al., 2011
BacteriaSerratia Spp. B2675n/aBruce et al., 2004
BacteriaSerratia Spp. B675n/aBruce et al., 2004
BacteriaShigella Flexneri CGCMCC 1.1868China Center of Industrial culture Collection, China General Microbiological Culture Collection CenterChen et Al. 2016
BacteriaShigella Sonnei ATCCV 25931American Type Culture Collection (ATCC), Rockville, MD or wild strains identified at the University of Kentucky Dept. of Animal Sciences Food Microbiology LaboratoryElgaali et al. 2002
BacteriaStenotrophomonas MaltophiliaReduction of movement or death of Panagrelleus redivivus and Bursaphelenchus xylophilus.Gu et al., 2007
BacteriaStenotrophomonas Rhizophilla Ep10-p69n/aBlom et al., 2011
BacteriaStreptococcus Thermophilus ATCC 14485American Type Culture Collection (ATCC), Rockville, MD or wild strains identified at the University of Kentucky Dept. of Animal Sciences Food Microbiology LaboratoryElgaali et al. 2002
BacteriaStreptomyces LateritiusReduction of movement or death of Panagrelleus redivivus and Bursaphelenchus xylophilus.Gu et al., 2007
FungiAspergillus Flavus NRRL 18543n/aBeck et al., 2012
FungiAspergillus Flavus NRRL 25347n/aBeck et al., 2012
FungiAspergillus Niger NRRL 326n/aBeck et al., 2012
FungiAspergillus Parasiticus NRRL 5862n/aBeck et al., 2012
FungiPenicillium Glabrum NRRL 766n/aBeck et al., 2012
FungiPleurotus CystidiosusnanaUsami et al., 2014
FungiRhizopus Stolonifer NRRL 54667n/aBeck et al., 2012
FungiTrichoderma Atroviridenawater damaged buildings, BelgiumPolizzi et al., 2012
FungiTrichoderma Atroviride ATCC 74058n/aStoppacher et al., 2010
FungiTrichoderma ReeseiCrutcher et al., 2013
FungiTrichoderma VirensCrutcher et al., 2013
FungiTuber IndicumT. melanosporum, T. borchii were collected from northern Italy (Piedmont) and T. indicum from Yunnan and Sichuan Provinces (China). Splivallo et al., 2007b
FungiVerticillium Longisporumcollection TU GrazRybakova et al. 2017
FungiXylaria Sp.naHaematoxylon brasiletto, Morelos, MexicoSánchez-Ortiz et al., 2016
BacteriaAchromobacter Xylosoxidans AF411019Nematicidal activitycow dungXU et al., 2015
BacteriaProteus Hauseri JN092591Nematicidal activitycow dungXU et al., 2015
BacteriaPseudochrobactrum Saccharolyticum AM180484Nematicidal activitycow dungXU et al., 2015
BacteriaSerratia Sp.Might be involved in inhibition of fungal growth.Schulz and Dickschat, 2007
BacteriaWautersiella Falsenii AM238687Nematicidal activitycow dungXU et al., 2015
BacteriaXanthomonas Campestris Pv. Vesicatoria 85-10n/aWeise et al., 2012
FungiCladosporium CladosporiodesHedlund et al 1995
FungiCladosporium HerbarumHedlund et al 1995
FungiPenicillium SpinulosumHedlund et al 1995
FungiTrichoderma Aureoviride IMI 91968n/aA.Bruce et al., 2000
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaAcinetobacter Johnsonii ATCC 9036TS brothGC-MS SPMEyes
BacteriaAlcaligenes Faecalis YMF3·00172LB mediumSPME-GC/MSNo
BacteriaBacillus Simplexn/an/a
BacteriaBacillus Subtilisn/an/a
BacteriaBacillus Weihenstephanensisn/an/a
BacteriaBurkholderia Ambifaria LMG 17828Luria-Bertani medium, Malt Extractn/a
BacteriaBurkholderia Ambifaria LMG 19182Luria-Bertani medium, Malt Extractn/a
BacteriaBurkholderia Ambifaria LMG 19467Luria-Bertani medium, Malt Extractn/a
BacteriaBurkholderia Andropogonis LMG 2129LB and MR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Anthina LMG 20980LB and MR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Caribensis LMG 18531LB and MR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Caryophylli LMG 2155MR-VP and MSHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Cepacia LMG 1222MR-VP and MSHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Cepacia LMG 1222 358MR-VP and MSHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)Yes
BacteriaBurkholderia Fungorum LMG 16225LB and MR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Gladioli LMG 2216 LB, MR-VP, MS and AngleHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Glathei LMG 14190LB Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Glumae LMG 2196 LB, MR-VP, MS and AngleHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Graminis LMG 18924LB and MR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Hospita LMG 20598MSHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Lata LMG 6993LBHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Phenoliruptrix LMG 22037LBHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Phytofirmans LMG 22487LBHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Pyrrocinia LMG 21822 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)
BacteriaBurkholderia Terricola LMG 20594 LB and MR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaCarnobacterium Divergens 9Pn/an/a
BacteriaCarnobacterium Maltaromaticumn/an/a
BacteriaChromobacterium Violaceum CV0 LB and MR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaCitrobacter Freundii ATCC 33128TS brothGC-MS SPMEyes
BacteriaClostridium Difficilebrain heart infusionGCxGC-TOF-MSyes
BacteriaCorynebacterium Accolens V12028brain heart infusion mediumPorapak / GC/MSno
BacteriaCorynebacterium Jeikeum V12131brain heart infusion mediumPorapak / GC/MSno
BacteriaCorynebacterium Jeikeum V12209brain heart infusion mediumPorapak / GC/MSno
BacteriaCorynebacterium Minutissimum ATCC 23348brain heart infusion mediumPorapak / GC/MSno
BacteriaCorynebacterium Striatum RV2brain heart infusion mediumPorapak / GC/MSno
BacteriaCorynebacterium Striatum V6894brain heart infusion mediumPorapak / GC/MSno
BacteriaEnterobacter Aerogenes ATCC 13048TS brothGC-MS SPMEyes
BacteriaEnterobacter Aerogenes KY2TS brothGC-MS SPMEyes
BacteriaEnterobacter Cloacae ATCC 13047TS brothGC-MS SPMEyes
BacteriaEscherichia ColiSuper broth made up of tryptone, yeast, NaClHS-SPME/GC-MS
BacteriaEscherichia Coli ATCC 25922TS brothGC-MS SPMEyes
BacteriaEscherichia Coli ATCC15547TS brothGC-MS Super Qno
BacteriaEscherichia Coli O157:H7Trypticase Soy Broth (TSB)HS-SPME/'GC-MSno
BacteriaEscherichia Coli OP50MR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaKlebsiella PneumoniaeTS brothHS-SPME/GC-MS
BacteriaLactobacillus Lactis ATCC 11955TS brothGC-MS SPMEyes
BacteriaLactobacillus Rhamnosus LSL 212curd-based broth mediumGC/MSYes
BacteriaMicrobacterium Oxydansn/an/a
BacteriaPaenibacillus Polymyxa Sb3-1GC-MS / SPMEno
BacteriaPandoraea Norimbergensis LMG 18379LBHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaProteus Vulgaris Sp.LB mediumSPME-GC/MSNo
BacteriaPseudochrobactrum Asaccharolyticum YMF3·00201LB mediumSPME-GC/MSNo
BacteriaPseudomonas Aeruginosa PA01minimal medium/ Brian mediumSPME-GC/MSNo
BacteriaPseudomonas Brassicacearum USB2101King's B AgarSPME-GC/MSNo
BacteriaPseudomonas Brassicacearum USB2102King's B AgarSPME-GC/MSNo
BacteriaPseudomonas Brassicacearum USB2104King's B AgarSPME-GC/MSNo
BacteriaPseudomonas Chlororaphis LB, MR-VP and MS Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaPseudomonas Chlororaphis 450LB mediumSPME-GC/MSNo
BacteriaPseudomonas Fluorescens ATCC 13525TS brothGC-MS SPMEyes
BacteriaPseudomonas Fluorescens WCS 417r LB and MR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaPseudomonas Jessenii S34LB mediumGC/MSYes
BacteriaPseudomonas Putida ISOf LB and MR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaPseudomonas Putida USB2105King's B AgarSPME-GC/MSNo
BacteriaPseudomonas Syringae S22LB mediumGC/MSYes
BacteriaSchewanella Putrefaciens ATCC 8071TS brothGC-MS SPMEyes
BacteriaSerratia Entomophilia A1MO2LB, MR-VP and MS Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaSerratia Liquefaciens SM 1302AB medium + 1% citrateGC-FID,GC/MS
BacteriaSerratia Marcescensn/an/a
BacteriaSerratia Marcescens MG1LB, MR-VP, MS and AngleHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaSerratia Plymuthica HRO-C48LB and MR-VP Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaSerratia Plymuthica IC14LB, MR-VP and MS Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaSerratia Proteamaculans B5aLB and MR-VP Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaSerratia Spp. B2675n/an/a
BacteriaSerratia Spp. B675n/an/a
BacteriaShigella Flexneri CGCMCC 1.1868Trypticase Soy Broth (TSB)HS-SPME/'GC-MSno
BacteriaShigella Sonnei ATCCV 25931TS brothGC-MS SPMEyes
BacteriaStenotrophomonas Maltophilian/an/a
BacteriaStenotrophomonas Rhizophilla Ep10-p69LBHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaStreptococcus Thermophilus ATCC 14485TS brothGC-MS SPMEyes
BacteriaStreptomyces Lateritiusn/an/a
FungiAspergillus Flavus NRRL 18543potato dextrose agar and Polyunsaturated Fatty AcidsSPME/ GC-MS
FungiAspergillus Flavus NRRL 25347potato dextrose agar and Polyunsaturated Fatty AcidsSPME/ GC-MS
FungiAspergillus Niger NRRL 326potato dextrose agar and Polyunsaturated Fatty AcidsSPME/ GC-MS
FungiAspergillus Parasiticus NRRL 5862potato dextrose agar and Polyunsaturated Fatty AcidsSPME/ GC-MS
FungiPenicillium Glabrum NRRL 766potato dextrose agar and Polyunsaturated Fatty AcidsSPME/ GC-MS
FungiPleurotus CystidiosusnaGC/MS, GC-O, AEDANo
FungiRhizopus Stolonifer NRRL 54667potato dextrose agar and Polyunsaturated Fatty AcidsSPME/ GC-MS
FungiTrichoderma Atroviridemalt extract agar; potato dextrose agar; water agar; yeast extract agar; Czapek agarSPME-GC/MSNo
FungiTrichoderma Atroviride ATCC 74058Potato dextrose agarHS-SPME/GC-MS
FungiTrichoderma ReeseiPotato dextrose agarHS-SPME/GC-MS no
FungiTrichoderma VirensPotato dextrose agarHS-SPME/GC-MS no
FungiTuber IndicumYes
FungiVerticillium Longisporumpotato dextrose agar (PDA), Czapek Dox liquid cultureGC-MS / SPMEno
FungiXylaria Sp.PDA mediumSPME-GC/MSYes
BacteriaAchromobacter Xylosoxidans AF411019LB liquidSPME-GC/MS
BacteriaProteus Hauseri JN092591LB liquidSPME-GC/MS
BacteriaPseudochrobactrum Saccharolyticum AM180484LB liquidSPME-GC/MS
BacteriaSerratia Sp.n/an/a
BacteriaWautersiella Falsenii AM238687LB liquidSPME-GC/MS
BacteriaXanthomonas Campestris Pv. Vesicatoria 85-10NBIIClosed airflow-system/GC-MS and PTR-MS
FungiCladosporium CladosporiodesGC-MSno
FungiCladosporium HerbarumGC-MSno
FungiPenicillium SpinulosumGC-MSno
FungiTrichoderma Aureoviride IMI 91968low nutrient media (containing phenylalanin)T. aureoviride was cultured on low nutrient media (LNM) containing phenylalanine. LNM had a carbon:nitrogen ratio similar to that typically found in wood. The cultures were covered and incubated for 7 days at 25°C.


3,4,7,7-tetramethylbicyclo[2.2.1]heptan-3-ol

Mass-Spectra

Compound Details

Synonymous names
LFYXNXGVLGKVCJ-UHFFFAOYSA-N
2-METHYLISOBORNEOL
2-methyl-isoborneol
AC1L28XX
SCHEMBL50282
ACMC-20n4fu
2-Methyl-2-bornanol
CCRIS 6593
OR116942
OR221823
PL000982
2-exo-Hydroxy-2-methyl-bornan
LS-188264
FT-0613061
2-Bornanol, 2-methyl-
2371-42-8
91278-70-5
95097-54-4
27695-81-4
18680-50-7
145164-18-7
1071630-41-5
2-Norbornanol, 1,2,7,7-tetramethyl-
3,4,7,7-tetramethylbicyclo[2.2.1]heptan-3-ol
1,2,7,7-Tetramethylbicyclo[2.2.1]heptan-2-ol
1,2,7,7-Tetramethylbicyclo[2.2.1]heptan-2-ol #
(1R,2R)-1,2,7,7-Tetramethylbicyclo[2.2.1]heptan-2-ol
Bicyclo(2.2.1)heptan-2-ol, 1,2,7,7-tetramethyl-, exo-
Bicyclo[2.2.1]heptan-2-ol, 1,2,7,7-tetramethyl-, (1S,2R,4S)-
IUPAC name3,4,7,7-tetramethylbicyclo[2.2.1]heptan-3-ol
SMILESCC1(C2CCC1(C(C2)(C)O)C)C
InchiInChI=1S/C11H20O/c1-9(2)8-5-6-10(9,3)11(4,12)7-8/h8,12H,5-7H2,1-4H3
FormulaC11H20O
PubChem ID16913
Molweight168.28
LogP2.27
Atoms32
Bonds33
H-bond Acceptor1
H-bond Donor1
Chemical ClassificationTerpenes Bicyclo Alcohols Terpene

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaActinomycetes Spp.n/aDickschat et al., 2007
BacteriaCyanobacterian/aDickschat et al., 2007
BacteriaNannocystis Exedens Na E485n/aDickschat et al., 2007
BacteriaNannocystis Exedens Na EB37n/aDickschat et al., 2007
BacteriaNannocystis Exedens Subsp. Cinnabarina Na C29n/aDickschat et al., 2007
BacteriaStreptomyces Lavendulaen/aDickschat et al., 2007
FungiAspergillus NigerSchnürer et al. 1999
FungiPenicillium SolitumSchnürer et al. 1999
BacteriaActinobacteria Sp.n/aStahl and Parkin, 1976
BacteriaActinomycetes Spp.n/aSchulz and Dickschat, 2007
BacteriaBiofilms A (Rivularia Sp./Calothrix Parietina Community)n/aHoeckelmann et al., 2004
BacteriaCyanobacterian/aSchulz and Dickschat, 2007
BacteriaOscillatoria Chalybean/aSchulz and Dickschat, 2007
BacteriaOscillatoria Sp.n/aSchulz and Dickschat, 2007
BacteriaStigmatella Aurantiacan/aSchulz and Dickschat, 2007
BacteriaStreptomycesJones et al. eLife 2017;6:e21738.
BacteriaStreptomyces Alboflavus TD-1n/aWang et al., 2013
BacteriaStreptomyces Aureofaciens ETH 13387n/aSchoeller et al., 2002
BacteriaStreptomyces Aureofaciens ETH 28832n/aSchoeller et al., 2002
BacteriaStreptomyces Diastatochromogenes IFO 13814n/aSchoeller et al., 2002
BacteriaStreptomyces Griseus ATCC 23345n/aSchoeller et al., 2002
BacteriaStreptomyces Griseus Subsp. Griseus DSM 40236nasoilWilkins, 1996
BacteriaStreptomyces Hygroscopicus ATCC 27438n/aSchoeller et al., 2002
BacteriaStreptomyces Murinus DSM 40091n/aSchoeller et al., 2002
BacteriaStreptomyces Murinus NRRL 8171n/aSchoeller et al., 2002
BacteriaStreptomyces Olivaceus ETH 7437n/aSchoeller et al., 2002
BacteriaStreptomyces Sp. GWS-BW-H5.n/aDickschat et al., 2005_2
BacteriaStreptomyces Spp.n/aSchulz and Dickschat, 2007
BacteriaStreptomyces Spp. AMI 240n/aSchoeller et al., 2002
Fungi Aspergillus NigerPriegnitz et al. 2015
FungiPenicillium Polonicumnawater damaged buildings, BelgiumPolizzi et al., 2012
Fungi Penicillium Sp.Larsen and Frisvad 1995
Fungi Streptomyces Sp.Medsker et al. 1969
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaActinomycetes Spp.n/an/a
BacteriaCyanobacterian/an/a
BacteriaNannocystis Exedens Na E485n/an/a
BacteriaNannocystis Exedens Na EB37n/an/a
BacteriaNannocystis Exedens Subsp. Cinnabarina Na C29n/an/a
BacteriaStreptomyces Lavendulaen/an/a
FungiAspergillus Nigermalt extract agar with 0.5-1.0% acetic acidTenaxGC,Chromosorb,HS-SPME, GC-MSno
FungiPenicillium Solitummalt extract agar with 0.5-1.0% acetic acidTenaxGC,Chromosorb,HS-SPME, GC-MSno
BacteriaActinobacteria Sp.n/an/a
BacteriaBiofilms A (Rivularia Sp./Calothrix Parietina Community)n/an/a
BacteriaOscillatoria Chalybean/an/a
BacteriaOscillatoria Sp.n/an/a
BacteriaStigmatella Aurantiacan/an/a
BacteriaStreptomycesYPD agarGCxGC-TOFMSno
BacteriaStreptomyces Alboflavus TD-1Gause's synthetic mediumHeadspace, solid-phase microextraction
BacteriaStreptomyces Aureofaciens ETH 13387Emmerson's yeast starch agarHeadspace trapping, GC-FID/GC-MS
BacteriaStreptomyces Aureofaciens ETH 28832Emmerson's yeast starch agarHeadspace trapping, GC-FID/GC-MS
BacteriaStreptomyces Diastatochromogenes IFO 13814Emmerson's yeast starch agarHeadspace trapping, GC-FID/GC-MS
BacteriaStreptomyces Griseus ATCC 23345Emmerson's yeast starch agarHeadspace trapping, GC-FID/GC-MS
BacteriaStreptomyces Griseus Subsp. Griseus DSM 40236Nutrient agar CM3GC/MS
BacteriaStreptomyces Hygroscopicus ATCC 27438Emmerson's yeast starch agarHeadspace trapping, GC-FID/GC-MS
BacteriaStreptomyces Murinus DSM 40091Emmerson's yeast starch agarHeadspace trapping, GC-FID/GC-MS
BacteriaStreptomyces Murinus NRRL 8171Emmerson's yeast starch agarHeadspace trapping, GC-FID/GC-MS
BacteriaStreptomyces Olivaceus ETH 7437Emmerson's yeast starch agarHeadspace trapping, GC-FID/GC-MS
BacteriaStreptomyces Sp. GWS-BW-H5.n/an/a
BacteriaStreptomyces Spp.n/an/a
BacteriaStreptomyces Spp. AMI 240Emmerson's yeast starch agarHeadspace trapping, GC-FID/GC-MS
Fungi Aspergillus Nigerno
FungiPenicillium Polonicummalt extract agar; potato dextrose agar; water agar; yeast extract agar; Czapek agarSPME-GC/MSNo
Fungi Penicillium Sp.no
Fungi Streptomyces Sp.no


Oct-1-en-3-ol

Mass-Spectra

Compound Details

Synonymous names
Pentylvinylcarbinol
Amylvinylcarbinol
Flowtron mosquito attractant
VSMOENVRRABVKN-UHFFFAOYSA-N
Matsutake alcohol
Morillol
Matsuica alcohol
Matsuika alcohol
Mushroom alcohol
Vinyl hexanol
Vinyl pentyl carbinol
Pentyl vinyl carbinol
Vinyl amyl carbinol
Amyl vinyl carbinol
1-Vinylhexanol
AC1L2CVX
ACMC-20apfw
Matsutake alcohol [Japanese]
ACMC-1CNY7
KSC223I9P
Octen-3-ol
SCHEMBL41968
CTK1C3497
O0159
ACT05316
NSC87563
3-Hydroxy-1-octene
C14272
CCRIS 8804
OR020369
DTXSID3035214
Jsp006175
LP030603
LS-3002
WLN: QY5&1U1
CHEMBL3183573
AK164470
1-Octene-3-ol
octene-1-ol-3
CHEBI:34118
AN-18986
1-Okten-3-ol
NSC-87563
NSC 87563
SC-18002
ANW-27735
TRA0097596
DSSTox_GSID_35214
1-OCTEN-3-OL
1 Octen 3 OL
DSSTox_CID_15214
LMFA05000090
DSSTox_RID_79250
MFCD00004589
RTC-020285
DB-003193
AI3-28627
TC-020285
I14-1194
Q-100412
1-Octen-3-ol, analytical standard
EPA Pesticide Chemical Code 069037
AKOS009157412
Oct-1-ene-3-ol
I14-1157
1 -Octen-3-ol
Oct-1-en-3-ol
FEMA No. 2805
FT-0608181
BRN 1744110
Nat. 1-Octen-3-ol
Tox21_302039
n-Oct-1-en-3-ol
1-Octen-3-ol (natural)
NCGC00255686-01
1-Okten-3-ol [Czech]
3191-86-4
3391-86-4
EINECS 222-226-0
1-Octen-3-ol, 98%
50999-79-6
CAS-3391-86-4
MolPort-001-782-881
1-Octen-3-ol, natural, >=95%, FG
1-Octen-3-ol, 98% 10g
1-Octen-3-ol, >=98%, FCC, FG
IUPAC nameoct-1-en-3-ol
SMILESCCCCCC(C=C)O
InchiInChI=1S/C8H16O/c1-3-5-6-7-8(9)4-2/h4,8-9H,2-3,5-7H2,1H3
FormulaC8H16O
PubChem ID18827
Molweight128.215
LogP2.49
Atoms25
Bonds24
H-bond Acceptor1
H-bond Donor1
Chemical ClassificationAlcohols alkenes

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaBiofilms A (Rivularia Sp./Calothrix Parietina Community)n/aHoeckelmann et al., 2004
BacteriaCarnobacterium Divergens 9Pn/aErcolini et al., 2009
BacteriaCyanobacterian/aHoeckelmann et al., 2004
BacteriaPseudomonas Fragi 25Pn/aErcolini et al., 2009
BacteriaSerratia Proteamaculans 42Mn/aErcolini et al., 2009
Fungin/aFortywoodland of the Basilicata regionMauriello et al., 2004
FungiNoneFortywoodland of the Basilicata regionMauriello et al., 2004
FungiAgaricus Bisporusn/aBerendsen et al., 2013
FungiAgaricus Bisporus A15Sylvan, UKCombet et al. 2009
FungiArmillaria Mellean/aMueller et al., 2013
FungiAscocoryne Sarcoides NRRL 50072n/aMallette et al. 2012
FungiAspergillus Candiduscompost Fischer et al. 2056
FungiAspergillus Flavusn/aStotzky and Schenk, 1976
FungiAspergillus Flavus NRRL 18543n/aBeck et al., 2012
FungiAspergillus Flavus NRRL 25347n/aBeck et al., 2012
FungiAspergillus Flavus NRRL 3357Japan Collection of Microorganisms at Riken Bioresource CenterMiyamoto et al. 2014
FungiAspergillus Nigern/aMeruva et al., 2004
FungiAspergillus Niger NRRL 326n/aBeck et al., 2012
FungiAspergillus Ornatusn/aMeruva et al., 2004
FungiAspergillus Parasiticus NRRL 5862n/aBeck et al., 2012
FungiAspergillus SydowiinanaSteiner et al., 2007
FungiAspergillus UstusPolizzi et al., 2012
FungiAspergillus VersicolornanaSteiner et al., 2007
FungiAspergillus Versicolor Tiraboschinadamp indoor environments, food productsSunesson et al., 1995
FungiAspergillus Vesicolorcompost Fischer et al. 2056
FungiBoletus EdulisZawirksa-Wojtasiak 2004
FungiCoriolus Versicolorcolonized beetleGuevara et al 2000
FungiEmericella Nidulanscompost Fischer et al. 2056
FungiFistulina HepaticaWu et al. 2005
FungiFomes FomentariusFäldt et al. 1999
FungiFomitopsis PinicolanaGermanyRösecke et al., 2000
FungiFusarium Spp.Savel’eva et al. 2014
FungiGanoderma Adspersumcolonized beetleGuevara et al 2000
FungiGleophyllum OdoratumnaSachsenwald near HamburgRösecke et al., 2000
FungiLaccaria Bicolorn/aMueller et al., 2013
FungiLentinus EdodesZawirksa-Wojtasiak 2004
FungiMortierella Isabellinamor horizon of a spruce forest soil southeastern SwedenBengtsson et al 1991
FungiNeurospora Sitophila ATCC 46892n/aPastore et al.,1994
FungiNeurospora Sp.n/aPastore et al., 1994
FungiPaxillus Involutus MAJn/aMueller et al., 2013
FungiPaxillus Involutus NAUn/aMueller et al., 2013
FungiPencillium ChrysogenumNoneNoneMeruva et al., 2004
FungiPenicillium Aurantiogriseumn/aBoerjesson et al., 1990
FungiPenicillium Brevicompactumcompost Fischer et al. 2056
FungiPenicillium Chrysogenumn/aMeruva et al., 2004
FungiPenicillium Glabrum NRRL 766n/aBeck et al., 2012
FungiPenicillium Paneum (Conidia)n/aChitarra et al., 2004
FungiPenicillium PolonicumPolizzi et al., 2012
FungiPenicillium SppKaminski et al. 1974
FungiPhialophora Fastigiata ConantnanaSunesson et al., 1995
FungiPholiota Squarrosan/aMueller et al., 2013
FungiPiptoporus BetulinusnaSachsenwald near HamburgRösecke et al., 2000
FungiPleurotus CystidiosusnanaUsami et al., 2014
FungiPleurotus Eryngii Var. TuoliensisnanaUsami et al., 2014
FungiPleurotus OstreatusBeltran-Garcia et al. 1997
FungiRhizoctonia Solani AG2-2 IIIBcollection of the Sugar Beet Research Institute, Bergen op Zoom, The NetherlandsCordovez et al. 2017
FungiRhizopus Stolonifern/aMeruva et al., 2004
FungiRhizopus Stolonifer NRRL 54667n/aBeck et al., 2012
FungiStropharia Rugosoannulatan/aMueller et al., 2013
FungiTrametes Suaveolensnanear Zachersmühle, Göppingen, southern GermanyRösecke et al., 2000
FungiTrichoderma Atroviriden/aCrutcher et al., 2013
FungiTrichoderma Atroviride ATCC 74058n/aStoppacher et al., 2010
FungiTrichoderma Reesein/aCrutcher et al., 2013
Fungi Trichoderma SppNemcovic et al. 2008
FungiTrichoderma Virensn/aCrutcher et al., 2013
FungiTrichoderma Viriden/aMueller et al., 2013
FungiTricholoma MatsutakeMurahashi S. 1938
FungiTuber Aestivumn/aAgricultural Centre of Castilla and León Community (Monasterio de la Santa Espina, Valladolid, Spain) and Navaleno (Soria, Spain).Diaz et al., 2003
FungiTuber BorchiiInhibit the development of Arabidopsis thaliana and modify its oxidative metabolismSplivallo et al., 2007
FungiTuber Brumalen/aFortywoodland of the Basilicata regionMauriello et al., 2004
FungiTuber Excavatumn/aFortywoodland of the Basilicata regionMauriello et al., 2004
FungiTuber Indicumn/aSplivallo et al., 2007
FungiTuber Indicum AM406672Piedmont northern Italy; Yunnan and Sichuan, ChinaSplivallo et al. 2007
FungiTuber Melanosporumn/aSplivallo et al., 2007
FungiTuber Uncinatumn/aFrance, Italy, Switzerland, the UK, Austria, Romania, and HungarySplivallo et al., 2012
FungiVerticillium Longisporumn/aMueller et al., 2013
Fungi Verticilliumspp.Bengtsson et al 1991
FungiAspergillus VersicolorSchleibinger et al.,2005
FungiChaetomium GlobosumSchleibinger et al.,2005
FungiEurotium AmstelodamiSchleibinger et al.,2005
FungiPenicillium BrevicompactumSchleibinger et al.,2005
FungiPenicillium Sp.n/aBjurman et al., 1997
FungiTuber BorchiiAroma active compound in Tuber melanosporum, Tuber aestivum syn Tuber uncinatum, Tuber himalayense, Tuber indicum and Tuber sinensenaSplivallo and Ebeler 2015
FungiFusarium Graminearum 15AcDONn/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON 1001tan/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON ZFR 29n/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON_4n/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON_5n/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON_6n/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON_7n/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON_8n/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON_9n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON 1002tn/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON 11791n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON 1509n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON 8046n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON NRRL38369n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON NRRL6394n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON ZFR 15n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON ZFR 37n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON ZFR 51n/aBusko et al., 2014
FungiFusarium Graminearum NIVn/aBusko et al., 2014
FungiFusarium Graminearum NIV 357n/aBusko et al., 2014
FungiFusarium Graminearum NIV ZFR 119n/aBusko et al., 2014
FungiFusarium Graminearum NIV ZFR 23n/aBusko et al., 2014
FungiFusarium Graminearum NIV ZFR 48n/aBusko et al., 2014
FungiFusarium Graminearum NIV_5n/aBusko et al., 2014
FungiFusarium Graminearum NIV_6n/aBusko et al., 2014
FungiFusarium Graminearum NIV_7n/aBusko et al., 2014
FungiFusarium Graminearum NIV_8n/aBusko et al., 2014
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaBiofilms A (Rivularia Sp./Calothrix Parietina Community)n/an/a
BacteriaCarnobacterium Divergens 9Pn/an/a
BacteriaCyanobacterian/an/a
BacteriaPseudomonas Fragi 25Pn/an/a
BacteriaSerratia Proteamaculans 42Mn/an/a
Fungin/amicroextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)
FungiNonemicroextraction–gas chromatography–mass spectrometry analysis (SPME–GC–MS)No
FungiAgaricus Bisporus
FungiAgaricus Bisporus A15comkposted wheat strawGC-MS / SPMEyes
FungiArmillaria MelleaMelin-Nor krans synthetic medium (modified)Headspace trapping ( using stir bar sorptive extraction )/ GC-MS
FungiAscocoryne Sarcoides NRRL 50072Minimal mediumPTR-MS and SPME GC-MS
FungiAspergillus Candidusyest extract sucroseTenax/GC-MSno
FungiAspergillus Flavusn/an/a
FungiAspergillus Flavus NRRL 18543potato dextrose agar and Polyunsaturated Fatty AcidsSPME/ GC-MS
FungiAspergillus Flavus NRRL 25347potato dextrose agar and Polyunsaturated Fatty AcidsSPME/ GC-MS
FungiAspergillus Flavus NRRL 3357glucose minimal mediumSPME; GC-MSno
FungiAspergillus NigerPotato dextrose agar and tobacco products.Closedloop stripping analysis and GC/TOF-MS.
FungiAspergillus Niger NRRL 326potato dextrose agar and Polyunsaturated Fatty AcidsSPME/ GC-MS
FungiAspergillus OrnatusPotato dextrose agar and tobacco products.Closedloop stripping analysis and GC/TOF-MS.
FungiAspergillus Parasiticus NRRL 5862potato dextrose agar and Polyunsaturated Fatty AcidsSPME/ GC-MS
FungiAspergillus SydowiinaGC/MSNo
FungiAspergillus Ustusmalt extract agar (MEA), wallpaper, plasterboardSPME/GC-MS
FungiAspergillus VersicolornaGC/MSNo
FungiAspergillus Versicolor TiraboschiDG18GC/MS
FungiAspergillus Vesicoloryest extract sucroseTenax/GC-MSno
FungiBoletus Edulisno
FungiCoriolus Versicolorsteam destillation, GC-MSno
FungiEmericella Nidulansyest extract sucroseTenax/GC-MSno
FungiFistulina HepaticaHRGC-MS,; DB5;ZB Waxno
FungiFomes Fomentariusno
FungiFomitopsis PinicolanaGC/MSNo
FungiFusarium Spp.no
FungiGanoderma Adspersumsteam destillation, GC-Mno
FungiGleophyllum OdoratumnaGC/MSNo
FungiLaccaria BicolorMelin-Nor krans synthetic medium (modified)Headspace trapping ( using stir bar sorptive extraction )/ GC-MS
FungiLentinus Edodesno
FungiMortierella Isabellinamalt extact agardiethyl extraction, GC-MSno
FungiNeurospora Sitophila ATCC 46892Malt extractHeadspace/gas chromatography
FungiNeurospora Sp.potato dextrose agardynamic headspace/gas chromatography
FungiPaxillus Involutus MAJMelin-Nor krans synthetic medium (modified)Headspace trapping ( using stir bar sorptive extraction )/ GC-MS
FungiPaxillus Involutus NAUMelin-Nor krans synthetic medium (modified)Headspace trapping ( using stir bar sorptive extraction )/ GC-MS
FungiPencillium ChrysogenumPotato dextrose agar and tobacco products.Closedloop stripping analysis and GC/TOF-MS.Yes
FungiPenicillium Aurantiogriseumn/an/a
FungiPenicillium Brevicompactumyest extract sucroseTenax/GC-MSno
FungiPenicillium ChrysogenumPotato dextrose agar and tobacco products.Closedloop stripping analysis and GC/TOF-MS.
FungiPenicillium Glabrum NRRL 766potato dextrose agar and Polyunsaturated Fatty AcidsSPME/ GC-MS
FungiPenicillium Paneum (Conidia)Malt extract mediumHeadspace analysis using a Fisons Instruments autosampler HS 800 (Interscience, Breda, The Netherlands) GC/MS.
FungiPenicillium Polonicummalt extract agar (MEA), wallpaper, plasterboardSPME/GC-MS
FungiPenicillium Sppgas-liquid chromatographyno
FungiPhialophora Fastigiata ConantDG18GC/MS
FungiPholiota SquarrosaMelin-Nor krans synthetic medium (modified)Headspace trapping ( using stir bar sorptive extraction )/ GC-MS
FungiPiptoporus BetulinusnaGC/MSNo
FungiPleurotus CystidiosusnaGC/MS, GC-O, AEDANo
FungiPleurotus Eryngii Var. TuoliensisnaGC/MS, GC-O, AEDANo
FungiPleurotus Ostreatusno
FungiRhizoctonia Solani AG2-2 IIIBPotato Dextrose Agar7Tenax TA / TDGC-MSyes
FungiRhizopus StoloniferPotato dextrose agar and tobacco products.Closedloop stripping analysis and GC/TOF-MS.
FungiRhizopus Stolonifer NRRL 54667potato dextrose agar and Polyunsaturated Fatty AcidsSPME/ GC-MS
FungiStropharia RugosoannulataMelin-Nor krans synthetic medium (modified)Headspace trapping ( using stir bar sorptive extraction )/ GC-MS
FungiTrametes SuaveolensnaGC/MSNo
FungiTrichoderma AtroviridePotato dextrose agarHS-SPME/GC-MS
FungiTrichoderma Atroviride ATCC 74058Potato dextrose agarHS-SPME/GC-MS
FungiTrichoderma ReeseiPotato dextrose agarHS-SPME/GC-MS
Fungi Trichoderma Sppno
FungiTrichoderma VirensPotato dextrose agarHS-SPME/GC-MS
FungiTrichoderma VirideMelin-Nor krans synthetic medium (modified)Headspace trapping ( using stir bar sorptive extraction )/ GC-MS
FungiTricholoma Matsutakeno
FungiTuber Aestivumn/an/a
FungiTuber Borchiin/an/a
FungiTuber Brumalen/amicroextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)
FungiTuber Excavatumn/amicroextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)
FungiTuber Indicumn/an/a
FungiTuber Indicum AM406672GC-MSyes
FungiTuber Melanosporumn/an/a
FungiTuber Uncinatumn/aSPME-GC-MS
FungiVerticillium LongisporumMelin-Nor krans synthetic medium (modified)Headspace trapping ( using stir bar sorptive extraction )/ GC-MS
Fungi Verticilliumspp.no
FungiAspergillus Versicoloringrain wallpaperGC/MS-SIMYes
FungiChaetomium Globosumingrain wallpaperGC/MS-SIMYes
FungiEurotium Amstelodamiingrain wallpaperGC/MS-SIMYes
FungiPenicillium Brevicompactumingrain wallpaperGC/MS-SIMYes
FungiPenicillium Sp.n/an/a
FungiTuber BorchiinaSPME-GC/MS/O); GC-RYes
FungiFusarium Graminearum 15AcDONyeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON 1001tayeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON ZFR 29yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON_4yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON_5yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON_6yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON_7yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON_8yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON_9yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON 1002tyeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON 11791yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON 1509yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON 8046yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON NRRL38369yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON NRRL6394yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON ZFR 15yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON ZFR 37yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON ZFR 51yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIVyeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV 357yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV ZFR 119yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV ZFR 23yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV ZFR 48yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV_5yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV_6yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV_7yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV_8yeast extract sucrose agarSPME/GC-MS


Octan-2-ol

Mass-Spectra

Compound Details

Synonymous names
Ethylpentylcarbinol
Hexylmethylcarbinol
Methylhexylcarbinol
secondary Caprylic alcohol
SJWFXCIHNDVPSH-UHFFFAOYSA-N
METHYL-n-HEXYLCARBINOL
Secondary octyl alcohol
1-Methylheptanol
Hexyl methyl carbinol
Methyl hexyl carbinol
sec-Caprylic alcohol
sec-Octanol
2-Hydroxyoctane
beta-Octyl alcohol
Caprylic alcohol, secondary
1-Methylheptyl alcohol
AC1Q2VTA
AC1Q2VTB
sec-OCTYL ALCOHOL
Methylheptanol (Related)
n-Hexyl methyl carbinol
s-Octyl alcohol
2-OCTANOL
OCTANOL-2
2-Octyl alcohol
AC1L2FI8
Heptanol, methyl-
DL-2-Octanol
I931
KSC154M8L
2-Hydroxy-n-octane
5683AB
ACMC-209aqc
ACMC-209mfq
Octan-2-ol
PubChem21480
SCHEMBL23502
.beta.-Octyl alcohol
CTK0F4685
O0037
Z6063
1-Methyl-1-heptanol
ACMC-2097iv
CHEMBL510068
NE10338
NSC14759
RL01090
VC30529
VC30989
HSDB 5601
n-Octan-2-ol
1-Heptanol, methyl-
2-Octanol (natural)
AK113715
DTXSID0027014
FEMA Number 2801
LP003934
LS-2997
SBB059903
STL280339
A833372
CHEBI:37869
DSSTox_CID_7014
sec-Octanol (9CI)
2-Octanol, >=97%
AN-21141
AN-21193
AN-22934
ANW-18178
DSSTox_GSID_27014
LS-98140
NSC 14759
NSC-14759
SC-47133
ST2419761
TRA0071798
(??)-2-Octanol
2-Octanol (S)
2-Octanol, 97%
ACN-S002381
DSSTox_RID_78280
LMFA05000620
MFCD00004591
AI3-05598
KB-259106
RTR-003734
TR-003734
AKOS009031442
I01-1915
I14-5861
J-005013
J-520411
W-109952
4CH-016504
FEMA No. 2801
FT-0604459
FT-0605149
FT-0605256
FT-0613242
I14-45236
(-)-2-OCTANOL
(+)-2 octanol
EN300-19344
Tox21_201625
Tox21_303347
123-96-6
2-Octanol, for synthesis, 99%
(1)-Octan-2-ol
1336-11-4
2-Octanol, (R)-
2-Octanol, (S)-
4128-31-8
MCULE-5095200181
NCGC00249087-01
NCGC00257394-01
NCGC00259174-01
2-Octanol (+-)
CAS-123-96-6
EINECS 204-667-0
EINECS 223-938-4
2-Octanol, (2R)-
25339-16-6
2-Octanol, natural, >=97%, FG
113244-40-9
(+/-)-2-Octanol
MolPort-001-779-759
2-Octanol, Vetec(TM) reagent grade, 97%
(+/-)-2-Octanol, analytical standard
(+/-)-Octan-2-ol
2-Octanol, (.+/-.)-
(+/-)-2-Octanol, >=96.0% (GC)
(+/-)-2-Octanol, ReagentPlus(R), >=99.5% (GC)
123-96-6 pound>>4128-31-8 pound>>113244-40-9
IUPAC nameoctan-2-ol
SMILESCCCCCCC(C)O
InchiInChI=1S/C8H18O/c1-3-4-5-6-7-8(2)9/h8-9H,3-7H2,1-2H3
FormulaC8H18O
PubChem ID20083
Molweight130.231
LogP2.56
Atoms27
Bonds26
H-bond Acceptor1
H-bond Donor1
Chemical ClassificationAlcohols

mVOC Specific Details

Volatilization
The Henry's Law constant for 2-octanol is reported as 3.23X10-5 atm-cu m/mole(1). This Henry's Law constant indicates that 2-octanol 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 34 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 14 days(SRC). 2-Octanol's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). 2-Octanol is not expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 0.242 mm Hg(3).
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) Yaws CL; Handbook Chem. Compd. Data Process Saf., Houston, TX: Gulf Publishing pp. 27-53 (1997)
Soil Adsorption
Using a structure estimation method based on molecular connectivity indices(1), the Koc of 2-octanol can be estimated to be 32(SRC). According to a classification scheme(2), this estimated Koc value suggests that 2-octanol is expected to have very high mobility in soil.
Literature: (1) US EPA; Estimation Program Interface (EPI) Suite. Ver. 4.1. Nov, 2012. Available from, as of May 12, 2015: http://www.epa.gov/oppt/exposure/pubs/episuitedl.htm (2) Swann RL et al; Res Rev 85: 17-28 (1983)
Vapor Pressure
PressureReference
2.42X10-1 mm Hg at 25 deg CYaws CL; Handbook Chem. Compd. Data Process Saf., Houston, TX: Gulf Publishing pp. 27-53 (1997)
MS-Links
1D-NMR-Links

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaBacillus SimplexReduction of movement or death of Panagrelleus redivivus and Bursaphelenchus xylophilus.Gu et al., 2007
BacteriaBacillus SubtilisReduction of movement or death of Panagrelleus redivivus and Bursaphelenchus xylophilus.Gu et al., 2007
BacteriaBacillus WeihenstephanensisReduction of movement or death of Panagrelleus redivivus and Bursaphelenchus xylophilus.Gu et al., 2007
BacteriaMicrobacterium OxydansReduction of movement or death of Panagrelleus redivivus and Bursaphelenchus xylophilus.Gu et al., 2007
BacteriaSerratia MarcescensReduction of movement or death of Panagrelleus redivivus and Bursaphelenchus xylophilus.Gu et al., 2007
BacteriaStenotrophomonas MaltophiliaReduction of movement or death of Panagrelleus redivivus and Bursaphelenchus xylophilus.Gu et al., 2007
BacteriaStreptomyces LateritiusReduction of movement or death of Panagrelleus redivivus and Bursaphelenchus xylophilus.Gu et al., 2007
FungiAspergillus Flavus NRRL 18543n/aBeck et al., 2012
FungiAspergillus Flavus NRRL 25347n/aBeck et al., 2012
FungiAspergillus Niger NRRL 326n/aBeck et al., 2012
FungiAspergillus Parasiticus NRRL 5862n/aBeck et al., 2012
FungiChaetomium GlobosumSchleibinger et al.,2005
FungiPenicillium Glabrum NRRL 766n/aBeck et al., 2012
FungiRhizopus Stolonifer NRRL 54667n/aBeck et al., 2012
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaBacillus Simplexn/an/a
BacteriaBacillus Subtilisn/an/a
BacteriaBacillus Weihenstephanensisn/an/a
BacteriaMicrobacterium Oxydansn/an/a
BacteriaSerratia Marcescensn/an/a
BacteriaStenotrophomonas Maltophilian/an/a
BacteriaStreptomyces Lateritiusn/an/a
FungiAspergillus Flavus NRRL 18543potato dextrose agar and Polyunsaturated Fatty AcidsSPME/ GC-MS
FungiAspergillus Flavus NRRL 25347potato dextrose agar and Polyunsaturated Fatty AcidsSPME/ GC-MS
FungiAspergillus Niger NRRL 326potato dextrose agar and Polyunsaturated Fatty AcidsSPME/ GC-MS
FungiAspergillus Parasiticus NRRL 5862potato dextrose agar and Polyunsaturated Fatty AcidsSPME/ GC-MS
FungiChaetomium Globosumingrain wallpaperGC/MS-SIMYes
FungiPenicillium Glabrum NRRL 766potato dextrose agar and Polyunsaturated Fatty AcidsSPME/ GC-MS
FungiRhizopus Stolonifer NRRL 54667potato dextrose agar and Polyunsaturated Fatty AcidsSPME/ GC-MS


Hexyl Formate

Mass-Spectra

Compound Details

Synonymous names
HEXYLFORMATE
OUGPMNMLWKSBRI-UHFFFAOYSA-N
Hexyl methanoate
Hexyl formiate
Hexyl formate
dioxanone n
n-Hexyl methanoate
AC1L1UOX
n-Hexyl formate
Formic Acid Hexyl Ester
9GPU7PGV1G
UNII-9GPU7PGV1G
FORMIC ACID, HEXYL ESTER
KSC489S2F
SCHEMBL59493
NSC4780
ACMC-209nah
CTK3I9922
LP001598
SBB060302
NSC-4780
NSC 4780
LS-2812
DTXSID8060870
CHEMBL2270391
ZINC1680396
CJ-06264
FCH1118701
TRA0034149
CJ-27571
AN-22059
ANW-34455
C-49262
MFCD00046146
ZINC01680396
DB-003683
TR-021659
ST51046516
RTR-021659
AKOS015902384
Hexyl formate, >=97%, FG
FEMA No. 2570
FT-0627052
BRN 1701629
I14-19379
629-33-4
MCULE-1329787181
EINECS 211-087-1
IUPAC namehexyl formate
SMILESCCCCCCOC=O
InchiInChI=1S/C7H14O2/c1-2-3-4-5-6-9-7-8/h7H,2-6H2,1H3
FormulaC7H14O2
PubChem ID61177
Molweight130.187
LogP2.09
Atoms23
Bonds22
H-bond Acceptor1
H-bond Donor0
Chemical ClassificationEsters

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
FungiAspergillus Flavus NRRL 18543n/aBeck et al., 2012
FungiAspergillus Flavus NRRL 25347n/aBeck et al., 2012
FungiAspergillus Niger NRRL 326n/aBeck et al., 2012
FungiAspergillus Parasiticus NRRL 5862n/aBeck et al., 2012
Fungi Fusarium FujikuroiStudt et al. 2017
FungiPenicillium Glabrum NRRL 766n/aBeck et al., 2012
FungiRhizopus Stolonifer NRRL 54667n/aBeck et al., 2012
BacteriaCarnobacterium Divergens 9Pn/aErcolini et al., 2009
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
FungiAspergillus Flavus NRRL 18543potato dextrose agar and Polyunsaturated Fatty AcidsSPME/ GC-MS
FungiAspergillus Flavus NRRL 25347potato dextrose agar and Polyunsaturated Fatty AcidsSPME/ GC-MS
FungiAspergillus Niger NRRL 326potato dextrose agar and Polyunsaturated Fatty AcidsSPME/ GC-MS
FungiAspergillus Parasiticus NRRL 5862potato dextrose agar and Polyunsaturated Fatty AcidsSPME/ GC-MS
Fungi Fusarium Fujikuroino
FungiPenicillium Glabrum NRRL 766potato dextrose agar and Polyunsaturated Fatty AcidsSPME/ GC-MS
FungiRhizopus Stolonifer NRRL 54667potato dextrose agar and Polyunsaturated Fatty AcidsSPME/ GC-MS
BacteriaCarnobacterium Divergens 9Pn/an/a


(E)-oct-2-en-1-ol

Mass-Spectra

Compound Details

Synonymous names
AYQPVPFZWIQERS-VOTSOKGWSA-N
AC1NSX2L
2-Octenol
U653
PubChem18916
O0247
K54ST7V77U
SCHEMBL294232
2-Octenol-1
UNII-K54ST7V77U
LP000102
CHEMBL2228465
ZINC2017330
2E-Octen-1-ol
2-OCTEN-1-OL
CC-35185
CJ-31363
FCH1116251
FCH4077827
KB-61899
ZINC02017330
MFCD00014057
trans-2-Octen-1-Ol
LMFA05000124
AI3-36043
ST50411799
TC-111931
DB-044516
ACM18409171
ACM22104785
AI3-34385
J-011792
AKOS015902261
FT-0637689
I14-13653
EINECS 242-288-2
22104-78-5
18409-17-1
(E)-2-Octen-1-ol
trans-2-Octen-1-ol, 97%
(E)-Oct-2-en-1-ol
(2E)-oct-2-en-1-ol
2-Octen-1-ol, (E)-
IUPAC name(E)-oct-2-en-1-ol
SMILESCCCCCC=CCO
InchiInChI=1S/C8H16O/c1-2-3-4-5-6-7-8-9/h6-7,9H,2-5,8H2,1H3/b7-6+
FormulaC8H16O
PubChem ID5318599
Molweight128.215
LogP2.38
Atoms25
Bonds24
H-bond Acceptor1
H-bond Donor1
Chemical ClassificationAlkenes Alcohols

mVOC Specific Details


Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaCarnobacterium Divergens 9Pn/aErcolini et al., 2009
BacteriaSerratia Proteamaculans 42Mn/aErcolini et al., 2009
FungiAspergillus Nigern/aMeruva et al., 2004
FungiTuber Uncinatumn/aFrance, Italy, Switzerland, the UK, Austria, Romania, and HungarySplivallo et al., 2012
FungiAspergillus Flavus NRRL 18543n/aBeck et al., 2012
FungiAspergillus Flavus NRRL 25347n/aBeck et al., 2012
FungiAspergillus Niger NRRL 326n/aBeck et al., 2012
FungiAspergillus Parasiticus NRRL 5862n/aBeck et al., 2012
FungiPenicillium Glabrum NRRL 766n/aBeck et al., 2012
FungiRhizopus Stolonifer NRRL 54667n/aBeck et al., 2012
FungiTuber Indicumn/aSplivallo et al., 2007
FungiTuber Melanosporumn/aSplivallo et al., 2007
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaCarnobacterium Divergens 9Pn/an/a
BacteriaSerratia Proteamaculans 42Mn/an/a
FungiAspergillus NigerPotato dextrose agaClosedloop stripping analysis and GC/TOF-MS.
FungiTuber Uncinatumn/aSPME-GC-MS
FungiAspergillus Flavus NRRL 18543potato dextrose agar and Polyunsaturated Fatty AcidsSPME/ GC-MS
FungiAspergillus Flavus NRRL 25347potato dextrose agar and Polyunsaturated Fatty AcidsSPME/ GC-MS
FungiAspergillus Niger NRRL 326potato dextrose agar and Polyunsaturated Fatty AcidsSPME/ GC-MS
FungiAspergillus Parasiticus NRRL 5862potato dextrose agar and Polyunsaturated Fatty AcidsSPME/ GC-MS
FungiPenicillium Glabrum NRRL 766potato dextrose agar and Polyunsaturated Fatty AcidsSPME/ GC-MS
FungiRhizopus Stolonifer NRRL 54667potato dextrose agar and Polyunsaturated Fatty AcidsSPME/ GC-MS
FungiTuber Indicumn/an/a
FungiTuber Melanosporumn/an/a


(4S,4aS,8aR)-4,8a-dimethyl-1,2,3,4,5,6,7,8-octahydronaphthalen-4a-ol

Compound Details

Synonymous names
JLPUXFOGCDVKGO-TUAOUCFPSA-N
GEOSMIN
AC1L1I2Q
MYW912WXJ4
UNII-MYW912WXJ4
SCHEMBL50009
C16286
OR238484
4,8a-Dimethyl-decahydronaphthalen-4a-ol
OR031361
4,8alpha-dimethyl-octahydro-naphthalen-4alpha-ol
CHEMBL2374043
CHEBI:46702
ZINC3870304
(-)-geosmin
LS-95000
trans-1,10-dimethyl-trans-decalol
Octahydro-4alpha,8abeta-dimethyl-4aalpha(2H)-naphthol
AKOS006282977
trans-1,10-Dimethyl-trans-9-decalol
4,8a-Dimethyloctahydro-4a(2H)-naphthalenol #
Octahydro-4,8a-dimethyl-4a(2H)-naphthalenol
NCGC00165950-01
EINECS 243-239-8
19700-21-1
4a-alpha-(2H)-Naphthol, octahydro-4-alpha,8a-beta-dimethyl-
(4S,4aS,8aR)-4,8a-dimethyloctahydronaphthalen-4a(2H)-ol
4a-alpha-(2H)-Naphthol, octahydro-4-alpha,8a-beta-dimethyl- (8CI)
(4S-(4alpha,4aalpha,8abeta))-Octahydro-4,8a-dimethyl-4a(2H)-naphthol
4a-.alpha.-(2H)-Naphthol, octahydro-4-.alpha.,8a-.beta.-dimethyl-
4a(2H)-Naphthalenol, octahydro-4,8a-dimethyl-,(4.alpha.,4a.alpha.,8a.beta.)-
4a(2H)-Naphthalenol, octahydro-4,8a-dimethyl-, (4S-(4-alpha,4a-alpha,8a-beta))-
(4S,4aS,8aR)-4,8a-dimethyl-1,2,3,4,5,6,7,8-octahydronaphthalen-4a-ol
4a(2H)-Naphthalenol, octahydro-4,8a-dimethyl-, [4S-(4.alpha.,4a.alpha.,8a.beta.)]-
IUPAC name(4S,4aS,8aR)-4,8a-dimethyl-1,2,3,4,5,6,7,8-octahydronaphthalen-4a-ol
SMILESCC1CCCC2(C1(CCCC2)O)C
InchiInChI=1S/C12H22O/c1-10-6-5-8-11(2)7-3-4-9-12(10,11)13/h10,13H,3-9H2,1-2H3/t10-,11+,12-/m0/s1
FormulaC12H22O
PubChem ID29746
Molweight182.307
LogP3.17
Atoms35
Bonds36
H-bond Acceptor1
H-bond Donor1
Chemical ClassificationTerpenes Bicyclo Alcohols

mVOC Specific Details


Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaActinomycetes Spp.n/aDickschat et al., 2007
BacteriaCyanobacterian/aDickschat et al., 2007
BacteriaMyxobacterium Spp.n/aDickschat et al., 2007
BacteriaMyxococcus Xanthusn/aNawrath et al., 2008
BacteriaNannocystis Exedens Na E485n/aDickschat et al., 2007
BacteriaNannocystis Exedens Na EB37n/aDickschat et al., 2007
BacteriaNannocystis Exedens Subsp. Cinnabarina Na C29n/aDickschat et al., 2007
BacteriaStigmatella Aurantiaca DW4/3-1n/aDickschat et al., 2005_5
BacteriaStigmatella Aurantiaca Sg A15n/aDickschat et al., 2005_5
BacteriaStreptomyces Griseusn/aNawrath et al., 2008
BacteriaStreptomyces Spp.n/aDickschat et al., 2007
BacteriaActinobacteria Sp.n/aStahl and Parkin, 1976
BacteriaAnabaena Sp.n/aSchulz and Dickschat, 2007
BacteriaBiofilms A (Rivularia Sp./Calothrix Parietina Community)n/aHoeckelmann et al., 2004
BacteriaCalothrix Parietina PCC 6303n/aHoeckelmann et al., 2004
BacteriaCalothrix Sp.n/aHoeckelmann et al., 2004
BacteriaCalothrix Spp.n/aSchulz and Dickschat, 2007
BacteriaChondromyces Crocatusn/aSchulz and Dickschat, 2007
BacteriaChondromyces Crocatus Cm C2n/aSchulz et al., 2004
BacteriaCyanobacterian/aHoeckelmann et al., 2004
BacteriaLyngbyan/aSchulz and Dickschat, 2007
BacteriaMarine Streptomycete (isolate B6007)n/aStritzke et al., 2004
BacteriaMyxobacterium Spp.n/aDickschat et al., 2004
BacteriaMyxococcus Xanthusn/aSchulz and Dickschat, 2007
BacteriaNannocystis Exedensn/aSchulz and Dickschat, 2007
BacteriaOscillatoria Sp.n/aSchulz and Dickschat, 2007
BacteriaPhormidium Sp.n/aHoeckelmann et al., 2004
BacteriaRivularia Sp.n/aHoeckelmann et al., 2004
BacteriaStigmatella Aurantiacan/aSchulz and Dickschat, 2007
BacteriaStreptomyces Albidoflavusn/aSchulz and Dickschat, 2007
BacteriaStreptomyces Albidoflavus AMI 246n/aSchoeller et al., 2002
BacteriaStreptomyces Albusn/aSchulz and Dickschat, 2007
BacteriaStreptomyces Albus IFO 13014n/aSchoeller et al., 2002
BacteriaStreptomyces Antibioticusn/aSchulz and Dickschat, 2007
BacteriaStreptomyces Antibioticus CBS 659.68n/aSchoeller et al., 2002
BacteriaStreptomyces Antibioticus IMRU 3491nanaGerber and Lechavelier, 1967
BacteriaStreptomyces Antibioticus IMRU 3720nanaGerber and Lechavelier, 1966
BacteriaStreptomyces Aureofaciens ETH 13387n/aSchoeller et al., 2002
BacteriaStreptomyces Aureofaciens ETH 28832n/aSchoeller et al., 2002
BacteriaStreptomyces Citreusn/aSchulz and Dickschat, 2007
BacteriaStreptomyces Coelicolorn/aDickschat et al., 2005
BacteriaStreptomyces Coelicolor DSM 40233n/aSchoeller et al., 2002
BacteriaStreptomyces Diastatochromogenes ETH 18822n/aSchoeller et al., 2002
BacteriaStreptomyces Fradiae IMRU 3535nanaGerber and Lechavelier, 1968
BacteriaStreptomyces Fradiae IMRU 3535-R7nanaGerber and Lechavelier, 1969
BacteriaStreptomyces Griseusn/aDickschat et al., 2005
BacteriaStreptomyces Griseus ATCC 23345n/aSchoeller et al., 2002
BacteriaStreptomyces Griseus LP-16nanaGerber and Lechavelier, 1965
BacteriaStreptomyces Griseus Subsp. Griseus DSM 40236nasoilWilkins, 1996
BacteriaStreptomyces Hirsutus ATCC 19773n/aSchoeller et al., 2002
BacteriaStreptomyces Hirsutus ETH 1666n/aSchoeller et al., 2002
BacteriaStreptomyces Hygroscopicus ATCC 27438n/aSchoeller et al., 2002
BacteriaStreptomyces Hygroscopicus IFO 13255n/aSchoeller et al., 2002
BacteriaStreptomyces Murinus DSM 40091n/aSchoeller et al., 2002
BacteriaStreptomyces Murinus NRRL 8171n/aSchoeller et al., 2002
BacteriaStreptomyces Odorifer IMRU 3334nanaGerber and Lechavelier, 1970
BacteriaStreptomyces Olivaceus ETH 7437n/aSchoeller et al., 2002
BacteriaStreptomyces Rishiriensis AMI 224n/aSchoeller et al., 2002
BacteriaStreptomyces Sp. GWS-BW-H5.n/aDickschat et al., 2005_2
BacteriaStreptomyces Spp.n/aSchulz and Dickschat, 2007
BacteriaStreptomyces Spp. AMI 240n/aSchoeller et al., 2002
BacteriaStreptomyces Spp. AMI 243n/aSchoeller et al., 2002
BacteriaStreptomyces Sulfureusn/aSchulz and Dickschat, 2007
BacteriaStreptomyces Thermoviolaceus IFO 12382n/aSchoeller et al., 2002
FungiArmillaria Mellean/aMueller et al., 2013
Fungi Aspergillus NigerPriegnitz et al. 2015
Fungi Chaetomium GlobosumKikuchi et al. 1983
FungiPenicillium Commune Pittnain dry-cured meat products, cheeseSunesson et al., 1995
FungiPenicillium DiscolorSchnürer et al. 1999
FungiPenicillium Expansumn/aMattheis and Roberts, 1992
FungiPenicillium Polonicumnawater damaged buildings, BelgiumPolizzi et al., 2012
Fungi Penicillium Sp.Larsen and Frisvad 1995
FungiPholiota Squarrosan/aMueller et al., 2013
Fungi Streptomyces GriseusGerber and Lechevalier 1965
FungiVerticillium Longisporumn/aMueller et al., 2013
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaActinomycetes Spp.n/an/a
BacteriaCyanobacterian/an/a
BacteriaMyxobacterium Spp.n/an/a
BacteriaMyxococcus Xanthusn/an/a
BacteriaNannocystis Exedens Na E485n/an/a
BacteriaNannocystis Exedens Na EB37n/an/a
BacteriaNannocystis Exedens Subsp. Cinnabarina Na C29n/an/a
BacteriaStigmatella Aurantiaca DW4/3-1n/an/a
BacteriaStigmatella Aurantiaca Sg A15n/an/a
BacteriaStreptomyces Griseusn/an/a
BacteriaStreptomyces Spp.n/an/a
BacteriaActinobacteria Sp.n/an/a
BacteriaAnabaena Sp.n/an/a
BacteriaBiofilms A (Rivularia Sp./Calothrix Parietina Community)n/an/a
BacteriaCalothrix Parietina PCC 6303n/an/a
BacteriaCalothrix Sp.n/an/a
BacteriaCalothrix Spp.n/an/a
BacteriaChondromyces Crocatusn/an/a
BacteriaChondromyces Crocatus Cm C2n/an/a
BacteriaLyngbyan/an/a
BacteriaMarine Streptomycete (isolate B6007)n/an/a
BacteriaNannocystis Exedensn/an/a
BacteriaOscillatoria Sp.n/an/a
BacteriaPhormidium Sp.n/an/a
BacteriaRivularia Sp.n/an/a
BacteriaStigmatella Aurantiacan/an/a
BacteriaStreptomyces Albidoflavusn/an/a
BacteriaStreptomyces Albidoflavus AMI 246Emmerson's yeast starch agarHeadspace trapping, GC-FID/GC-MS
BacteriaStreptomyces Albusn/an/a
BacteriaStreptomyces Albus IFO 13014Emmerson's yeast starch agarHeadspace trapping, GC-FID/GC-MS
BacteriaStreptomyces Antibioticusn/an/a
BacteriaStreptomyces Antibioticus CBS 659.68Emmerson's yeast starch agarHeadspace trapping, GC-FID/GC-MS
BacteriaStreptomyces Antibioticus IMRU 3491PablumGC
BacteriaStreptomyces Antibioticus IMRU 3720SBM/Pablum GC
BacteriaStreptomyces Aureofaciens ETH 13387Emmerson's yeast starch agarHeadspace trapping, GC-FID/GC-MS
BacteriaStreptomyces Aureofaciens ETH 28832Emmerson's yeast starch agarHeadspace trapping, GC-FID/GC-MS
BacteriaStreptomyces Citreusn/an/a
BacteriaStreptomyces Coelicolorn/an/a
BacteriaStreptomyces Coelicolor DSM 40233Emmerson's yeast starch agarHeadspace trapping, GC-FID/GC-MS
BacteriaStreptomyces Diastatochromogenes ETH 18822Emmerson's yeast starch agarHeadspace trapping, GC-FID/GC-MS
BacteriaStreptomyces Fradiae IMRU 3535PablumGC
BacteriaStreptomyces Fradiae IMRU 3535-R7SBM Pablum GC
BacteriaStreptomyces Griseus ATCC 23345Emmerson's yeast starch agarHeadspace trapping, GC-FID/GC-MS
BacteriaStreptomyces Griseus LP-16YD + CaCO3/SBM/Pablum GC
BacteriaStreptomyces Griseus Subsp. Griseus DSM 40236Nutrient agar CM3GC/MS
BacteriaStreptomyces Hirsutus ATCC 19773Emmerson's yeast starch agarHeadspace trapping, GC-FID/GC-MS
BacteriaStreptomyces Hirsutus ETH 1666Emmerson's yeast starch agarHeadspace trapping, GC-FID/GC-MS
BacteriaStreptomyces Hygroscopicus ATCC 27438Emmerson's yeast starch agarHeadspace trapping, GC-FID/GC-MS
BacteriaStreptomyces Hygroscopicus IFO 13255Emmerson's yeast starch agarHeadspace trapping, GC-FID/GC-MS
BacteriaStreptomyces Murinus DSM 40091Emmerson's yeast starch agarHeadspace trapping, GC-FID/GC-MS
BacteriaStreptomyces Murinus NRRL 8171Emmerson's yeast starch agarHeadspace trapping, GC-FID/GC-MS
BacteriaStreptomyces Odorifer IMRU 3334YD + CaCO3/SBM/Pablum GC
BacteriaStreptomyces Olivaceus ETH 7437Emmerson's yeast starch agarHeadspace trapping, GC-FID/GC-MS
BacteriaStreptomyces Rishiriensis AMI 224Emmerson's yeast starch agarHeadspace trapping, GC-FID/GC-MS
BacteriaStreptomyces Sp. GWS-BW-H5.n/an/a
BacteriaStreptomyces Spp. AMI 240Emmerson's yeast starch agarHeadspace trapping, GC-FID/GC-MS
BacteriaStreptomyces Spp. AMI 243Emmerson's yeast starch agarHeadspace trapping, GC-FID/GC-MS
BacteriaStreptomyces Sulfureusn/an/a
BacteriaStreptomyces Thermoviolaceus IFO 12382Emmerson's yeast starch agarHeadspace trapping, GC-FID/GC-MS
FungiArmillaria MelleaMelin-Nor krans synthetic medium (modified)Headspace trapping ( using stir bar sorptive extraction )/ GC-MS
Fungi Aspergillus Nigerno
Fungi Chaetomium Globosumno
FungiPenicillium Commune PittDG18,MEAGC/MS
FungiPenicillium Discolormalt extract agar with 0.5-1.0% acetic acidTenaxGC,Chromosorb,HS-SPME, GC-MSno
FungiPenicillium Expansumn/an/a
FungiPenicillium Polonicummalt extract agar; potato dextrose agar; water agar; yeast extract agar; Czapek agarSPME-GC/MSNo
Fungi Penicillium Sp.no
FungiPholiota SquarrosaMelin-Nor krans synthetic medium (modified)Headspace trapping ( using stir bar sorptive extraction )/ GC-MS
Fungi Streptomyces Griseusno
FungiVerticillium LongisporumMelin-Nor krans synthetic medium (modified)Headspace trapping ( using stir bar sorptive extraction )/ GC-MS


Pentan-1-ol

Mass-Spectra

Compound Details

Synonymous names
Butylcarbinol
pentylalcohol
Pentylalkohol
amylalcohol
Amylalkohol
Pentalcohol
AMQJEAYHLZJPGS-UHFFFAOYSA-N
Pentanol
Pentanols
Pentasol
Alcool amylique
Amylol
n-Butylcarbinol
n-pentylalcohol
Valeric alcohol
Butyl carbinol
n-Amylalkohol
Pentyl alcohol
pentyl-alcohol
Amyl alcohol
Primary amyl alcohol
1-hydroxypentyl
Amyl alcohol normal
l-pentanol
n-Pentanol
AC1Q2WLD
Amyl Alcohol Reagent Grade
N-PENTYL ALCOHOL
n-pentyl-alcohol
PE9
1-Pentanol
C5 alcohol
N-Amyl alcohol
Pentanol-1
Amyl alcohol, primary
Primary-N-amyl alcohol
1-Pentyl alcohol
AC1L1M6C
Amyl alcohol, normal
Pentanol, mixture of isomers
1-Pentanol, analytical standard
Alcool amylique (french)
Alcool amylique [French]
KSC222G6D
Pentan-1-ol
ACMC-209oij
Amyl alcohol (natural)
CHEMBL14568
NSC5707
Pentanol (VAN)
Petan-1-ol
UN1105
Amyl Alcohol (Fragrance Grade)
BDBM22603
CTK1C2361
HMDB13036
HSDB 111
N-amylalkohol (czech)
n-Amylalkohol [Czech]
n-C5H11OH
P0055
WLN: Q5
Amyl alcohol, n-
C16834
HMS3039G16
LTBB001118
M9L931X26Y
n-Pentan-1-ol
DTXSID6021741
FEMA Number 2056
LP082894
LP108044
LS-1604
NSC 5707
NSC-5707
STL282712
UNII-2NK7O363Q6 component AMQJEAYHLZJPGS-UHFFFAOYSA-N
1-Pentanol, pharmaceutical secondary standard; traceable to USP
CHEBI:44884
DSSTox_CID_1741
UNII-M9L931X26Y
ZINC1687154
AN-41949
ANW-36041
CJ-27907
DSSTox_GSID_21741
TRA0035736
DSSTox_RID_76301
LMFA05000112
MFCD00002977
MFCD01075169
ZINC01687154
AI3-01293
RTR-023494
TR-023494
1-Pentanol, United States Pharmacopeia (USP) Reference Standard
AKOS009031407
Amyl alcohol, >=99%, FG
BRN 1730975
FEMA No. 2056
FT-0608201
MLS002415674
SMR001370872
71-41-0
Pentanol mixture of isomers, for determination of fat in milk according to Gerber
Tox21_201107
1-Pentanol, ACS reagent, >=99%
F0001-1831
Z1259339786
CAS-71-41-0
MCULE-8714292632
NCGC00091726-01
NCGC00091726-02
NCGC00258659-01
1-Pentanol, ReagentPlus(R), >=99%
EINECS 200-752-1
Pentanols [UN1105] [Flammable liquid]
30899-19-5
EC 200-752-1
1-Pentanol, 98% 500ml
1-Pentanol, SAJ special grade, >=99.0%
MolPort-001-783-728
1-Pentanol, SAJ first grade, >=97.0%
26067-EP2269995A1
26067-EP2272849A1
26067-EP2274983A1
26067-EP2275413A1
26067-EP2281821A1
26067-EP2287147A2
26067-EP2287156A1
26067-EP2287158A1
26067-EP2308857A1
26067-EP2311807A1
26067-EP2311808A1
26067-EP2311829A1
26067-EP2314558A1
26067-EP2371797A1
26067-EP2371798A1
26067-EP2375479A1
28289-EP2287165A2
28289-EP2287166A2
28289-EP2292613A1
28289-EP2292620A2
28289-EP2308848A1
28289-EP2314577A1
33442-EP2295411A1
33442-EP2311815A1
78721-EP2269986A1
78721-EP2272817A1
78721-EP2292616A1
78721-EP2298768A1
78721-EP2301919A1
78721-EP2305667A2
78721-EP2305687A1
78721-EP2380568A1
89671-EP2298749A1
89671-EP2305033A1
37411-22-6 (magnesium salt)
1-Pentanol, p.a., 98.0%
4-01-00-01640 (Beilstein Handbook Reference)
1-Pentanol, puriss. p.a., ACS reagent, >=99.0% (GC)
InChI=1/C5H12O/c1-2-3-4-5-6/h6H,2-5H2,1H
IUPAC namepentan-1-ol
SMILESCCCCCO
InchiInChI=1S/C5H12O/c1-2-3-4-5-6/h6H,2-5H2,1H3
FormulaCH3(CH2)3CH2OH
PubChem ID6276
Molweight88.15
LogP1.25
Atoms18
Bonds17
H-bond Acceptor1
H-bond Donor1
Chemical Classificationalcohols

mVOC Specific Details

Volatilization
The Henry's Law constant for n-pentyl alcohol is 1.3X10-5 atm-cu m/mole(1). This Henry's Law constant indicates that n-pentyl alcohol 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 43 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 23 days(SRC) The potential for volatilization of n-pentyl alcohol from dry soil surfaces may exist(SRC) based upon a vapor pressure of 2.2 mm Hg(3).
Literature: (1) Butler JAV et al. J Chem Soc 280-285 (1935) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (3) Riddick JA et al; Organic Solvents Vol 2 4th ed. NY, NY: John Wiley & Sons, p. 205-7 (1986)
Soil Adsorption
The Koc of n-pentyl alcohol is estimated as 160(SRC), using a log Kow of 1.51(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that n-pentyl alcohol is expected to have moderate mobility in soil.
Literature: (1) Sangster J; LOGKOW Databank. A databank of evaluated octanol-water partition coefficients (Log P) on microcomputer diskette. Montreal, Quebec, Canada: Sangster Research Laboratories (1994) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods NY, NY: McGraw-Hill pp. 4-9 (1982) (3) Swann RL et al; Res Rev 85: 17-28 (1983)
Vapor Pressure
PressureReference
2.2 mm Hg at 25 deg CRiddick, J.A., W.B. Bunger, Sakano T.K. Techniques of Chemistry 4th ed., Volume II. Organic Solvents. New York, NY: John Wiley and Sons., 1985., p. 207
MS-Links
1D-NMR-Links

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaBacillus Amyloliquefaciens IN937an/aLee et al., 2012
BacteriaBacillus Subtilis GB03n/aLee et al., 2012
BacteriaClostridium Difficileoutbreak 2006 UKRees et al 2016
BacteriaLactobacillus Sakei CIRM467TnaSake starterPogačić et al., 2016
FungiChaetomium GlobosumSchleibinger et al.,2005
FungiMuscodor Albus CZ-620n/aCorcuff et al., 2011
FungiTrichodema Pseudokoningiin/aWheatley et al., 1997
FungiXylaria Sp.naHaematoxylon brasiletto, Morelos, MexicoSánchez-Ortiz et al., 2016
FungiArmillaria Mellean/aMueller et al., 2013
FungiAspergillus Flavus NRRL 18543n/aBeck et al., 2012
FungiAspergillus Flavus NRRL 25347n/aBeck et al., 2012
FungiAspergillus Niger NRRL 326n/aBeck et al., 2012
FungiAspergillus Parasiticus NRRL 5862n/aBeck et al., 2012
FungiFusarium Graminearum 15AcDONn/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON 1001tan/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON ZFR 29n/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON_4n/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON_5n/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON_6n/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON_7n/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON_8n/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON_9n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON 1002tn/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON 11791n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON 1509n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON 8046n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON NRRL38369n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON NRRL6394n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON ZFR 15n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON ZFR 37n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON ZFR 51n/aBusko et al., 2014
FungiFusarium Graminearum NIVn/aBusko et al., 2014
FungiFusarium Graminearum NIV ZFR 119n/aBusko et al., 2014
FungiFusarium Graminearum NIV ZFR 23n/aBusko et al., 2014
FungiFusarium Graminearum NIV ZFR 48n/aBusko et al., 2014
FungiFusarium Graminearum NIV_5n/aBusko et al., 2014
FungiFusarium Graminearum NIV_6n/aBusko et al., 2014
FungiFusarium Graminearum NIV_7n/aBusko et al., 2014
FungiFusarium Graminearum NIV_8n/aBusko et al., 2014
FungiFusarium Graminearum NIV_9n/aBusko et al., 2014
FungiPenicillium Glabrum NRRL 766n/aBeck et al., 2012
FungiPholiota Squarrosan/aMueller et al., 2013
FungiPleurotus CystidiosusnanaUsami et al., 2014
FungiPleurotus Eryngii Var. TuoliensisnanaUsami et al., 2014
FungiRhizopus Stolonifer NRRL 54667n/aBeck et al., 2012
FungiStropharia Rugosoannulatan/aMueller et al., 2013
FungiTrichoderma Viriden/aMueller et al., 2013
FungiTuber Indicumn/aSplivallo et al., 2007
FungiVerticillium Longisporumn/aMueller et al., 2013
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaBacillus Amyloliquefaciens IN937aTryptic soy agarSPME coupled with GC-MS
BacteriaBacillus Subtilis GB03Tryptic soy agarSPME coupled with GC-MS
BacteriaClostridium Difficilebrain heart infusionGCxGC-TOF-MSyes
BacteriaLactobacillus Sakei CIRM467Tcurd-based broth mediumGC/MSYes
FungiChaetomium Globosumingrain wallpaperGC/MS-SIMYes
FungiMuscodor Albus CZ-620n/aHeadspace sampler/GC-MS
FungiTrichodema PseudokoningiiLow mediumGC/MS
FungiXylaria Sp.PDA mediumSPME-GC/MSYes
FungiArmillaria MelleaMelin-Nor krans synthetic medium (modified)Headspace trapping ( using stir bar sorptive extraction )/ GC-MS
FungiAspergillus Flavus NRRL 18543potato dextrose agar and Polyunsaturated Fatty AcidsSPME/ GC-MS
FungiAspergillus Flavus NRRL 25347potato dextrose agar and Polyunsaturated Fatty AcidsSPME/ GC-MS
FungiAspergillus Niger NRRL 326potato dextrose agar and Polyunsaturated Fatty AcidsSPME/ GC-MS
FungiAspergillus Parasiticus NRRL 5862potato dextrose agar and Polyunsaturated Fatty AcidsSPME/ GC-MS
FungiFusarium Graminearum 15AcDONyeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON 1001tayeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON ZFR 29yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON_4yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON_5yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON_6yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON_7yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON_8yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON_9yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON 1002tyeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON 11791yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON 1509yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON 8046yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON NRRL38369yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON NRRL6394yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON ZFR 15yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON ZFR 37yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON ZFR 51yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIVyeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV ZFR 119yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV ZFR 23yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV ZFR 48yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV_5yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV_6yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV_7yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV_8yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV_9yeast extract sucrose agarSPME/GC-MS
FungiPenicillium Glabrum NRRL 766potato dextrose agar and Polyunsaturated Fatty AcidsSPME/ GC-MS
FungiPholiota SquarrosaMelin-Nor krans synthetic medium (modified)Headspace trapping ( using stir bar sorptive extraction )/ GC-MS
FungiPleurotus CystidiosusnaGC/MS, GC-O, AEDANo
FungiPleurotus Eryngii Var. TuoliensisnaGC/MS, GC-O, AEDANo
FungiRhizopus Stolonifer NRRL 54667potato dextrose agar and Polyunsaturated Fatty AcidsSPME/ GC-MS
FungiStropharia RugosoannulataMelin-Nor krans synthetic medium (modified)Headspace trapping ( using stir bar sorptive extraction )/ GC-MS
FungiTrichoderma VirideMelin-Nor krans synthetic medium (modified)Headspace trapping ( using stir bar sorptive extraction )/ GC-MS
FungiTuber Indicumn/an/a
FungiVerticillium LongisporumMelin-Nor krans synthetic medium (modified)Headspace trapping ( using stir bar sorptive extraction )/ GC-MS


Heptan-1-ol

Mass-Spectra

Compound Details

Synonymous names
Hydroxyheptane
BBMCTIGTTCKYKF-UHFFFAOYSA-N
Gentanol
Heptanol
Enanthic alcohol
Enanthyl alcohol
Hydroxy heptane
Heptyl alcohol
Hexyl carbinol
1-Hydroxyheptane
l'Alcool n-heptylique primaire
n-Heptanol
AC1L1QBW
AC1Q7CPB
HE4
n-Heptyl alcohol
1-HEPTANOL
ACMC-1BWJZ
Alcohol C7
C7 alcohol
heptanol-1
Heptyl alcohol, primary
1-Hept
1-heptyl alcohol
Pri-n-heptyl alcohol
1-Heptanol, analytical standard
SCHEMBL2077
Alcohol C-7
Heptan-1-ol
Heptane-1-ol
Heptyl alcohol (natural)
KSC175K2D
n-Heptanol-1
7816AF
NSC3703
BDBM22605
CTK0H5521
Fatty alcohol(C7)
l'Alcool N-heptylique primaire [French]
n-C7H15OH
WLN: Q7
CHEMBL273459
HEPTYL ALCOHOL, N-
8JQ5607IO5
HSDB 1077
LTBB001122
n-Heptan-1-ol
DTXSID8021937
FEMA Number 2548
Jsp000878
LP003977
LS-2790
NSC 3703
NSC-3703
STL280281
A802399
CHEBI:88619
DSSTox_CID_1937
UNII-8JQ5607IO5
ZINC1666984
AN-43084
ANW-16310
DSSTox_GSID_21937
TRA0005177
1-Heptanol, 98%
DSSTox_RID_76413
Heptyl alcohol, natural, 98%
LMFA05000122
MFCD00002986
AI3-15363
N-Heptanol-1 [French]
RTR-002298
TR-002298
AKOS000120104
J-002619
S14-1469
BRN 1731686
FEMA No. 2548
FT-0607877
Tox21_201247
Tox21_303470
111-70-6
3B1-000443
F0001-0245
Z1259087039
Heptyl alcohol, >=97%, FCC, FG
MCULE-5882959353
NCGC00249005-01
NCGC00257506-01
NCGC00258799-01
CAS-111-70-6
EINECS 203-897-9
EINECS 258-615-7
53535-33-4
1-Heptanol, 99% 100ml
MolPort-001-779-717
1-Heptanol, >=99.5% (GC)
184020-EP2269986A1
184020-EP2272817A1
184020-EP2380568A1
1-Heptanol, purum, >=99.0% (GC)
4-01-00-01731 (Beilstein Handbook Reference)
InChI=1/C7H16O/c1-2-3-4-5-6-7-8/h8H,2-7H2,1H
IUPAC nameheptan-1-ol
SMILESCCCCCCCO
InchiInChI=1S/C7H16O/c1-2-3-4-5-6-7-8/h8H,2-7H2,1H3
FormulaC7H16O
PubChem ID8129
Molweight116.204
LogP2.14
Atoms24
Bonds23
H-bond Acceptor1
H-bond Donor1
Chemical Classificationalcohols

mVOC Specific Details

Volatilization
The Henry's Law constant for 1-heptanol is 1.88X10-5 atm-cu m/mole(1). This Henry's Law constant indicates that 1-heptanol is expected to volatilize from water surfaces(2). Based on this Henry's Law constant, the volatilization half-life from a model river (1 m deep, flowing 1 m/sec, wind velocity of 3 m/sec)(2) is estimated as 2.2 days(SRC). The volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec)(2) is estimated as 20 days(SRC). 1-Heptanol's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). 1-Heptanol is not expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 0.216 mm Hg(3).
Literature: (1) Butler JAV; J Chem Soc pp. 280-5 (1935) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (3) Yaws CL; Handbook of Vapor Pressures, Gulf Publ Co, Houston TX p.391 (1994)
Soil Adsorption
The Koc of 1-heptanol is estimated as 74(SRC), using a water solubility of 1,670 mg/L(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that 1-heptanol is expected to have high mobility in soil.
Literature: (1) Yalkowsky SH, He Y; Handbook of Aqueous Solubility Data. CRC Press LLC, Boca Raton, FL. p. 438 (2003) (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
PressureReference
0.2163 mm Hg at 25 deg CYaws CL; Handbook of Vapor Pressures, Gulf Publ Co, Houston TX p.391 (1994)
MS-Links

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaBacillus Cereus B-569n/aBlom et al., 2011
BacteriaBurkholderia Andropogonis LMG 2129n/aBlom et al., 2011
BacteriaBurkholderia Caledonica LMG 19076n/aBlom et al., 2011
BacteriaBurkholderia Caribensis LMG 18531n/aBlom et al., 2011
BacteriaBurkholderia Caryophylli LMG 2155n/aBlom et al., 2011
BacteriaBurkholderia Cepacia LMG 1222n/aBlom et al., 2011
BacteriaBurkholderia Cepacia LMG 1222 358RhizosphereBlom et al., 2011
BacteriaBurkholderia Fungorum LMG 16225n/aBlom et al., 2011
BacteriaBurkholderia Gladioli LMG 2216n/aBlom et al., 2011
BacteriaBurkholderia Glathei LMG 14190n/aBlom et al., 2011
BacteriaBurkholderia Glumae LMG 2196n/aBlom et al., 2011
BacteriaBurkholderia Graminis LMG 18924n/aBlom et al., 2011
BacteriaBurkholderia Hospita LMG 20598n/aBlom et al., 2011
BacteriaBurkholderia Kururiensis LMG 19447n/aBlom et al., 2011
BacteriaBurkholderia Lata LMG 22485n/aBlom et al., 2011
BacteriaBurkholderia Phenazinium LMG 2247n/aBlom et al., 2011
BacteriaBurkholderia Phenoliruptrix LMG 22037n/aBlom et al., 2011
BacteriaBurkholderia Phytofirmans LMG 22487n/aBlom et al., 2011
BacteriaBurkholderia Pyrrocinia LMG 21822n/aBlom et al., 2011
BacteriaBurkholderia Sacchari LMG 19450n/aBlom et al., 2011
BacteriaBurkholderia Sordidicola LMG 22029n/aBlom et al., 2011
BacteriaBurkholderia Terricola LMG 20594n/aBlom et al., 2011
BacteriaBurkholderia Thailandensis LMG 20219n/aBlom et al., 2011
BacteriaBurkholderia Tropica LMG 22274n/aBlom et al., 2011
BacteriaBurkholderia Xenovorans LMG 21463n/aBlom et al., 2011
BacteriaChromobacterium Violaceumn/aBlom et al., 2011
BacteriaCupriavidus Necator LMG 1199n/aBlom et al., 2011
BacteriaEscherichia Coli OP50n/aBlom et al., 2011
BacteriaLimnobacter Thiooxidans LMG 19593n/aBlom et al., 2011
BacteriaPseudomonas Chlororaphisn/aBlom et al., 2011
BacteriaPseudomonas Fluorescens WCS 417rn/aBlom et al., 2011
BacteriaPseudomonas Putida ISOfn/aBlom et al., 2011
BacteriaSerratia Entomophilia A1MO2n/aBlom et al., 2011
BacteriaSerratia Marcescens MG1n/aBlom et al., 2011
BacteriaSerratia Plymuthica IC14n/aBlom et al., 2011
BacteriaSerratia Proteamaculans B5an/aBlom et al., 2011
BacteriaStenotrophomonas Rhizophilla Ep10-p69n/aBlom et al., 2011
Fungi Ascocoryne SpGriffin et al. 2012
Fungi Fusarium CulmorumSavel’eva et al 2016
FungiTuber Aestivumn/aAgricultural Centre of Castilla and León Community (Monasterio de la Santa Espina, Valladolid, Spain) and Navaleno (Soria, Spain).Diaz et al., 2003
FungiTuber Borchiin/aSplivallo et al., 2007
FungiTuber Indicumn/aSplivallo et al., 2007
FungiTuber Melanosporumn/aSplivallo et al., 2007
FungiAspergillus Flavus NRRL 18543n/aBeck et al., 2012
FungiAspergillus Flavus NRRL 25347n/aBeck et al., 2012
FungiAspergillus Niger NRRL 326n/aBeck et al., 2012
FungiAspergillus Parasiticus NRRL 5862n/aBeck et al., 2012
FungiFusarium Graminearum 15AcDONn/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON 1001tan/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON ZFR 29n/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON_4n/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON_5n/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON_6n/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON_7n/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON_8n/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON_9n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON 1002tn/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON 11791n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON 1509n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON 8046n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON NRRL38369n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON NRRL6394n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON ZFR 15n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON ZFR 37n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON ZFR 51n/aBusko et al., 2014
FungiFusarium Graminearum NIVn/aBusko et al., 2014
FungiFusarium Graminearum NIV 357n/aBusko et al., 2014
FungiFusarium Graminearum NIV ZFR 119n/aBusko et al., 2014
FungiFusarium Graminearum NIV ZFR 23n/aBusko et al., 2014
FungiFusarium Graminearum NIV ZFR 48n/aBusko et al., 2014
FungiFusarium Graminearum NIV_5n/aBusko et al., 2014
FungiFusarium Graminearum NIV_6n/aBusko et al., 2014
FungiFusarium Graminearum NIV_7n/aBusko et al., 2014
FungiFusarium Graminearum NIV_8n/aBusko et al., 2014
FungiPenicillium Glabrum NRRL 766n/aBeck et al., 2012
FungiRhizopus Stolonifer NRRL 54667n/aBeck et al., 2012
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaBacillus Cereus B-569LB, MR-VP and AngleHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Andropogonis LMG 2129MR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Caledonica LMG 19076MR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Caribensis LMG 18531LB and AngleHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Caryophylli LMG 2155MR-VP and MS Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Cepacia LMG 1222MR-VP and AngleHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Cepacia LMG 1222 358MR-VP and AngleHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)Yes
BacteriaBurkholderia Fungorum LMG 16225MR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Gladioli LMG 2216LB and MR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Glathei LMG 14190MR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Glumae LMG 2196MR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Graminis LMG 18924LB, MR-VP and AngleHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Hospita LMG 20598MR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Kururiensis LMG 19447MR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Lata LMG 22485MR-VP and MS Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Phenazinium LMG 2247LB and MR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Phenoliruptrix LMG 22037LB, MR-VP, MS and AngleHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Phytofirmans LMG 22487LB, MR-VP and MS Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Pyrrocinia LMG 21822LB, MR-VP and MS Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Sacchari LMG 19450LB, MR-VP and MS Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Sordidicola LMG 22029MR-VP and AngleHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Terricola LMG 20594MR-VP and LBHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Thailandensis LMG 20219MR-VP, MS and AngleHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Tropica LMG 22274MR-VP and MS Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Xenovorans LMG 21463MR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaChromobacterium ViolaceumMR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaCupriavidus Necator LMG 1199MR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaEscherichia Coli OP50MR-VP and AngleHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaLimnobacter Thiooxidans LMG 19593MR-VP, MS and AngleHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaPseudomonas ChlororaphisLB, MR-VP, MS and AngleHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaPseudomonas Fluorescens WCS 417rAngleHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaPseudomonas Putida ISOfMSHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaSerratia Entomophilia A1MO2MR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaSerratia Marcescens MG1MR-VP, MS and AngleHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaSerratia Plymuthica IC14AngleHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaSerratia Proteamaculans B5aLBHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaStenotrophomonas Rhizophilla Ep10-p69AngleHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Fungi Ascocoryne Spno
Fungi Fusarium Culmorumno
FungiTuber Aestivumn/an/a
FungiTuber Borchiin/an/a
FungiTuber Indicumn/an/a
FungiTuber Melanosporumn/an/a
FungiAspergillus Flavus NRRL 18543potato dextrose agar and Polyunsaturated Fatty AcidsSPME/ GC-MS
FungiAspergillus Flavus NRRL 25347potato dextrose agar and Polyunsaturated Fatty AcidsSPME/ GC-MS
FungiAspergillus Niger NRRL 326potato dextrose agar and Polyunsaturated Fatty AcidsSPME/ GC-MS
FungiAspergillus Parasiticus NRRL 5862potato dextrose agar and Polyunsaturated Fatty AcidsSPME/ GC-MS
FungiFusarium Graminearum 15AcDONyeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON 1001tayeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON ZFR 29yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON_4yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON_5yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON_6yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON_7yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON_8yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON_9yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON 1002tyeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON 11791yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON 1509yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON 8046yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON NRRL38369yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON NRRL6394yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON ZFR 15yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON ZFR 37yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON ZFR 51yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIVyeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV 357yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV ZFR 119yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV ZFR 23yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV ZFR 48yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV_5yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV_6yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV_7yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV_8yeast extract sucrose agarSPME/GC-MS
FungiPenicillium Glabrum NRRL 766potato dextrose agar and Polyunsaturated Fatty AcidsSPME/ GC-MS
FungiRhizopus Stolonifer NRRL 54667potato dextrose agar and Polyunsaturated Fatty AcidsSPME/ GC-MS