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Signatures
KEGG Pathways
Results for:
Species: Escherichia coli DH5a
Signature
3-hydroxybutan-2-one
Mass-Spectra
Compound Details
Synonymous names
acetylmethylcarbinol
Dimethylketol
Acethoin
acetoine
ROWKJAVDOGWPAT-UHFFFAOYSA-N
acetoin
NATURAL ACETOIN
Acetyl methyl carbinol
acetylmethyl-
beta-oxobutane
Methanol, acetylmethyl
3-Hydroxybutanone
b-oxobutane
Acetoin, analytical standard
DL-Acetoin
gamma-Hydroxy-beta-oxobutane
1-Hydroxyethyl methyl ketone
Methanol, acetylmethyl-
1-Hydroxethyl methyl ketone
2-Acetoin
Acetyl Methyl Carbinol, Natural
AC1L18NL
AC1Q1JA8
Acetoin (natural)
KSC490C7N
2,3-Butanolone
3-Hydroxy-2-butanone; Acetylmethylcarbinol
NSC7609
UN2621
2-hydroxy-3-oxobutane
3-hydroxy-2-oxobutane
3-hydroxyl-2-butanone
Acetoin, May exist as crystalline dimer
CTK3J0176
HMDB03243
HSDB 974
2-Hydroxy-3-butanone
3-hydroxy-2-butanone
3-hydroxy-2-butanone, hydroxybutanone
3-hydroxybutan-2-one
LS-164
NSC89727
RP18489
C00466
CCRIS 2918
LTBB004792
2-Butanol-3-one
3-Oxo-2-butanol
AK128843
CHEMBL3561873
DTXSID0024399
NSC 7609
NSC-7609
OR035239
OR108639
OR315616
UN 2621
Acetoin, >=96%, natural
CHEBI:15688
DSSTox_CID_4399
2-butanone, 3-hydroxy
3-hydroxy-butan-2-one
AB1002764
AN-45468
ANW-31250
DSSTox_GSID_24399
KB-32104
NSC-89727
SC-18553
DSSTox_RID_77389
LMFA12000020
MFCD00004521
MFCD00038696
AI3-03314
Butan-2-ol-3-one
DB-003392
RTR-018308
ST24042214
TR-018308
.gamma.-Hydroxy-.beta.-oxobutane
AKOS000121293
AKOS017278202
I09-0138
Q-200581
2-Butanone, 3-hydroxy-
BRN 0385636
FEMA No. 2008
FT-0621797
FT-0695713
Acetoin, natural, >=95%, FG
Tox21_302518
513-86-0
F0001-1338
PROPOXY, 1-METHYL-2-OXO-
(+/-)-Acetoin
Acetoin, >=96%, FCC, FG
Butan-2-one, 3-hydroxy-
MCULE-5374414264
NCGC00256914-01
CAS-513-86-0
EINECS 208-174-1
51555-24-9
52217-02-4
Acetyl methyl carbinol [UN2621] [Flammable liquid]
MolPort-001-785-644
Acetyl methyl carbinol [UN2621] [Flammable liquid]
(+/-)-3-Hydroxybutan-2-one
2-Butanone, 3-hydroxy- (8CI,9CI)
2-Butanone, 3-hydroxy-, (R)-
2-01-00-00870 (Beilstein Handbook Reference)
2-Butanone, 3-hydroxy-, (.+/-.)-
Microorganism:
Yes
IUPAC name
3-hydroxybutan-2-one
SMILES
CC(C(=O)C)O
Inchi
InChI=1S/C4H8O2/c1-3(5)4(2)6/h3,5H,1-2H3
Formula
C
4
H
8
O
2
PubChem ID
179
Molweight
88.106
LogP
-0.14
Atoms
14
Bonds
13
H-bond Acceptor
2
H-bond Donor
1
Chemical Classification
Ketones
Alcohols
Alcohol
Ketone
mVOC Specific Details
Volatilization
The Henry's Law constant for acetoin is estimated as 1.0X0-5 atm-cu m/mole(SRC) using a fragment constant estimation method(1). This Henry's Law constant indicates that acetoin 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 28 days(SRC). Acetoin's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). Acetoin is expected to volatilize from dry soil surfaces(SRC) based upon an estimated vapor pressure of 2.7 mm Hg(SRC), determined from a fragment constant method(3).
Literature:
(1) Meylan WM, Howard PH; Environ Toxicol Chem 10: 1283-93 (1991) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (3) Lyman WJ; p. 31 in Environmental Exposure From Chemicals Vol I, Neely WB, Blau GE, eds, Boca Raton, FL: CRC Press (1985)
Soil Adsorption
The Koc of acetoin is estimated as 2(SRC), using a water solubility of 1.0X10+6 mg/L(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that aetoin is expected to have very high mobility in soil.
Literature:
(1) Yalkowsky SH, Dannenfelser RM; The AQUASOL DATABASE of Aqueous Solubility. Ver 5. Tucson, AZ: Univ AZ, College of Pharmacy (1992) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 4-5 (1990) (3) Swann RL et al; Res Rev 85: 17-28 (1983)
Vapor Pressure
Pressure
Reference
2.7X10+0 at 25 deg C /Estimated/
US EPA; Estimation Program Interface (EPI) Suite. Ver.3.11. June 10, 2003. Available from, as of Mar 15, 2005: http://www.epa.gov/oppt/exposure/pubs/episuitedl.htm
MS-Links
MS-MS Spectrum 13740
MS-MS Spectrum 2219 - Quattro_QQQ 25V Positive delivery=Flow_Injection analyzer=Triple_Quad
MS-MS Spectrum 13741
MS-MS Spectrum 13739
MS-MS Spectrum 7068
MS-MS Spectrum 7067
MS-MS Spectrum 5865 - EI-B (HITACHI M-80B) Positive
MS-MS Spectrum 7069
MS-MS Spectrum 2218 - Quattro_QQQ 10V Positive delivery=Flow_Injection analyzer=Triple_Quad
MS-MS Spectrum 2220 - Quattro_QQQ 40V Positive delivery=Flow_Injection analyzer=Triple_Quad
1D-NMR-Links
1D NMR Spectrum 4163
1D NMR Spectrum 3890
1D NMR Spectrum 1939 - Bruker 600 MHz 1H NMR
Microorganisms emitting the compound
Kingdom
Species
Biological Function
Origin/Habitat
Reference
Bacteria
Collimonas Fungivorans Ter331
n/a
Garbeva et al., 2013
Bacteria
Collimonas Pratensis Ter91
n/a
Garbeva et al., 2013
Bacteria
Bacillus Amyloliquefaciens IN937a
triggers induced systemic resistance (ISR) in Arabidopsis
na
Ryu et al., 2004
Bacteria
Bacillus Subtilis 168
triggers induced systemic resistance (ISR) in Arabidopsis
na
Ryu et al., 2004
Bacteria
Bacillus Subtilis GB03
triggers induced systemic resistance (ISR) in Arabidopsis
na
Ryu et al., 2004
Bacteria
Escherichia Coli O157:H8
China Center of Industrial culture Collection, China General Microbiological Culture Collection Center
Chen et Al. 2017
Bacteria
Lactobacillus Rhamnosus LSL 216
na
na
PogaÄić et al., 2016
Bacteria
Listeria Monocytogenes ATCC 19111
China Center of Industrial culture Collection, China General Microbiological Culture Collection Center
Chen et Al. 2016
Bacteria
Paenibacillus Polymyxa Sb3-1
collection TU Graz
Rybakova et al. 2017
Bacteria
Serratia Spp. B2675
n/a
Bruce et al., 2004
Bacteria
Serratia Spp. B675
n/a
Bruce et al., 2004
Bacteria
Shigella Flexneri CGCMCC 1.1868
China Center of Industrial culture Collection, China General Microbiological Culture Collection Center
Chen et Al. 2016
Bacteria
Staphylococcus Aureus
n/a
Preti et. al., 2009
Bacteria
Staphylococcus Aureus ATCC 6538
China Center of Industrial culture Collection, China General Microbiological Culture Collection Center
Chen et Al. 2016
Bacteria
Staphylococcus Epidermidis
DSMZ
Verhulst et al. 2010
Bacteria
Staphylococcus Sciuri
na
from the gut flora of pea aphid Acyrthosiphon pisum honeydew
Leroy et al., 2011
Fungi
Laccaria Bicolor
n/a
Mueller et al., 2013
Fungi
Paxillus Involutus MAJ
n/a
Mueller et al., 2013
Fungi
Paxillus Involutus NAU
n/a
Mueller et al., 2013
Fungi
Pleurotus Eryngii Var. Tuoliensis
na
na
Usami et al., 2014
Fungi
Stropharia Rugosoannulata
n/a
Mueller et al., 2013
Fungi
Trichoderma Viride
n/a
Mueller et al., 2013
Fungi
Tuber Borchii
na
na
Splivallo and Ebeler 2015
Fungi
Tuber Indicum
T. melanosporum, T. borchii were collected from northern Italy (Piedmont) and T. indicum from Yunnan and Sichuan Provinces (China).
Splivallo et al., 2007b
Fungi
Tuber Melanosporum
n/a
Agricultural Centre of Castilla and León Community (Monasterio de la Santa Espina, Valladolid, Spain) and Navaleno (Soria, Spain).
Diaz et al., 2003
Bacteria
Bacillus Cereus B-569
n/a
Blom et al., 2011
Bacteria
Burkholderia Graminis LMG 18924
n/a
Blom et al., 2011
Bacteria
Burkholderia Tropica LMG 22274
n/a
Blom et al., 2011
Bacteria
Chromobacterium Violaceum CV0
n/a
Blom et al., 2011
Bacteria
Enterobacter Agglomerans
Robacker and Lauzon 2002
Bacteria
Limnobacter Thiooxidans LMG 19593
n/a
Blom et al., 2011
Bacteria
Pandoraea Norimbergensis LMG 18379
n/a
Blom et al., 2011
Bacteria
Pseudomonas Chlororaphis
n/a
Blom et al., 2011
Bacteria
Serratia Entomophilia A1MO2
n/a
Blom et al., 2011
Bacteria
Serratia Marcescens MG1
n/a
Blom et al., 2011
Bacteria
Serratia Plymuthica HRO-C48
n/a
Blom et al., 2011
Bacteria
Serratia Plymuthica IC14
n/a
Blom et al., 2011
Bacteria
Serratia Proteamaculans B5a
n/a
Blom et al., 2011
Bacteria
Stenotrophomonas Rhizophilla Ep10-p69
n/a
Blom et al., 2011
Fungi
Candida Shehatae
cacti, fruits, insects, natural habitats
Nout and Bartelt 1998
Bacteria
Azospirillum Brasilense Cd
promotion of performance of Chlorella sorokiniana Shih
culture collection DSMZ 1843
Amavizca et al. 2017
Bacteria
Bacillus Amyloliquefaciens IN937a
Induce growth promotion (leaf surface area), systemic resistance (ISR) and regulate auxin homeostasis in Arabidopsis thaliana.
Ryu et al., 2003
Bacteria
Bacillus Amyloliquefaciens UCMB5113
na
na
Asari et al., 2016
Bacteria
Bacillus Pumilus ES4
promotion of performance of Chlorella sorokiniana Shih
Amavizca et al. 2017
Bacteria
Bacillus Spp.
It is an attractant to Anastrepha ludens (Diptera).
Schulz and Dickschat, 2007
Bacteria
Bacillus Subtilis GB03
Induce growth promotion (leaf surface area), systemic resistance (ISR) and regulate auxin homeostasis in Arabidopsis thaliana.
Ryu et al., 2003
Bacteria
Clostridium Sp.
n/a
Stotzky and Schenk, 1976
Bacteria
Coagulase-negative Staphylococci
n/a
Hettinga et al., 2008
Bacteria
Enterobacter Spp.
It is an attractant to Anastrepha ludens (Diptera).
Schulz and Dickschat, 2007
Bacteria
Escherichia Coli DH5a
promotion of performance of Chlorella sorokiniana Shih
Amavizca et al. 2017
Bacteria
Klebsiella Sp.
It is an attractant to Anastrepha ludens (Diptera).
Schulz and Dickschat, 2007
Bacteria
Lactobacillus Casei NCIB 8010
n/a
Tracey and Britz, 1989
Bacteria
Lactobacillus Plantarum NCIB 6376
n/a
Tracey and Britz, 1989
Bacteria
Lactococcus Lactis DSM 20202
n/a
Tracey and Britz, 1989
Bacteria
Leuconostoc Cremoris DSM 20346
n/a
Tracey and Britz, 1989
Bacteria
Leuconostoc Dextranicum DSM 20484
n/a
Tracey and Britz, 1989
Bacteria
Leuconostoc Mesenteroides DSM 20343
n/a
Tracey and Britz, 1989
Bacteria
Leuconostoc Oenos B66
n/a
Tracey and Britz, 1989
Bacteria
Leuconostoc Oenos 19
n/a
Tracey and Britz, 1989
Bacteria
Leuconostoc Oenos 30
n/a
Tracey and Britz, 1989
Bacteria
Leuconostoc Oenos 36
n/a
Tracey and Britz, 1989
Bacteria
Leuconostoc Oenos 37D
n/a
Tracey and Britz, 1989
Bacteria
Leuconostoc Oenos DSM 20255
n/a
Tracey and Britz, 1989
Bacteria
Leuconostoc Oenos DSM 20257
n/a
Tracey and Britz, 1989
Bacteria
Leuconostoc Paramesenteroides DSM 20288
n/a
Tracey and Britz, 1989
Bacteria
Paenibacillus Polymyxa E681
n/a
Lee et al., 2012
Bacteria
Pediococcus Damnosus DSM 20331
n/a
Tracey and Britz, 1989
Bacteria
Serratia Sp.
It is an attractant to Anastrepha ludens (Diptera).
Schulz and Dickschat, 2007
Bacteria
Staphylococcus Aureus
n/a
Hettinga et al., 2008
Bacteria
Staphylococcus Epidermidis DSM 3269
clinical isolate,catheter
Lemfack et al. 2016
Bacteria
Staphylococcus Haemolyticus CCM 2729
clinical isolate,human skin
Lemfack et al. 2016
Bacteria
Staphylococcus Saccharolyticus B5709
clinical isolate
Lemfack et al. 2016
Bacteria
Staphylococcus Schleiferi DSMZ 4807
clinical isolate
Lemfack et al. 2016
Bacteria
Staphylococcus Schleiferi H34
clinical isolate
Lemfack et al. 2016
Bacteria
Staphylococcus Sp.
It is an attractant to Anastrepha ludens (Diptera).
Schulz and Dickschat, 2007
Bacteria
Staphylococcus Warneri CCM 2730
clinical isolate,human skin
Lemfack et al. 2016
Bacteria
Streptococcus Dysgalactiae
milk of cows
Hettinga et al 2010
Bacteria
Streptococcus Uberis
n/a
Hettinga et al., 2008
Bacteria
Streptomyces Spp.
It is an attractant to Anastrepha ludens (Diptera).
Schulz and Dickschat, 2007
Fungi
Dickschat et al. 2011
Fungi
Boletus Variegatus
n/a
Stotzky and Schenk, 1976
Fungi
Saccharomyces Cerevisiae
grape vine
Becher et al. 2012
Fungi
Trichoderma Viride
n/a
Hung et al., 2013
Fungi
Verticillium Longisporum
collection TU Graz
Rybakova et al. 2017
Method
Kingdom
Species
Growth Medium
Applied Method
Verification
Bacteria
Collimonas Fungivorans Ter331
sand supplemented with artificial root exudates
Headspace trapping/GC-MS
Bacteria
Collimonas Pratensis Ter91
sand supplemented with artificial root exudates
Headspace trapping/GC-MS
Bacteria
Bacillus Amyloliquefaciens IN937a
Murashige and Skoog medium
capillary GC;GC/MS
Yes
Bacteria
Bacillus Subtilis 168
Murashige and Skoog medium
capillary GC;GC/MS
Yes
Bacteria
Bacillus Subtilis GB03
Murashige and Skoog medium
capillary GC;GC/MS
Yes
Bacteria
Escherichia Coli O157:H8
Trypticase Soy Broth (TSB)
HS-SPME/'GC-MS
no
Bacteria
Lactobacillus Rhamnosus LSL 216
curd-based broth medium
GC/MS
Yes
Bacteria
Listeria Monocytogenes ATCC 19111
Trypticase Soy Broth (TSB)
HS-SPME/'GC-MS
no
Bacteria
Paenibacillus Polymyxa Sb3-1
GC-MS / SPME
no
Bacteria
Serratia Spp. B2675
n/a
n/a
Bacteria
Serratia Spp. B675
n/a
n/a
Bacteria
Shigella Flexneri CGCMCC 1.1868
Trypticase Soy Broth (TSB)
HS-SPME/'GC-MS
no
Bacteria
Staphylococcus Aureus
Blood agar/chocolate blood aga
HS-SPME/GC-MS
Bacteria
Staphylococcus Aureus ATCC 6538
Trypticase Soy Broth (TSB)
HS-SPME/'GC-MS
no
Bacteria
Staphylococcus Epidermidis
CLSA, charcoal, GC-MS
no
Bacteria
Staphylococcus Sciuri
867 liquid medium
SPME-GC/MS
Fungi
Laccaria Bicolor
Melin-Nor krans synthetic medium (modified)
Headspace trapping ( using stir bar sorptive extraction )/ GC-MS
Fungi
Paxillus Involutus MAJ
Melin-Nor krans synthetic medium (modified)
Headspace trapping ( using stir bar sorptive extraction )/ GC-MS
Fungi
Paxillus Involutus NAU
Melin-Nor krans synthetic medium (modified)
Headspace trapping ( using stir bar sorptive extraction )/ GC-MS
Fungi
Pleurotus Eryngii Var. Tuoliensis
na
GC/MS, GC-O, AEDA
No
Fungi
Stropharia Rugosoannulata
Melin-Nor krans synthetic medium (modified)
Headspace trapping ( using stir bar sorptive extraction )/ GC-MS
Fungi
Trichoderma Viride
Melin-Nor krans synthetic medium (modified)
Headspace trapping ( using stir bar sorptive extraction )/ GC-MS
Fungi
Tuber Borchii
na
SPME-GC/MS/O); GC-R
Yes
Fungi
Tuber Indicum
Yes
Fungi
Tuber Melanosporum
n/a
Headspace solid-phase microextraction (HS-SPME) combined with GC-MS
Bacteria
Bacillus Cereus B-569
MR-VP and MS
Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria
Burkholderia Graminis LMG 18924
MS
Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria
Burkholderia Tropica LMG 22274
MR-VP
Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria
Chromobacterium Violaceum CV0
MR-VP
Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria
Enterobacter Agglomerans
no
Bacteria
Limnobacter Thiooxidans LMG 19593
MR-VP and MS
Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria
Pandoraea Norimbergensis LMG 18379
MS
Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria
Pseudomonas Chlororaphis
MR-VP and MS
Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria
Serratia Entomophilia A1MO2
MR-VP and MS
Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria
Serratia Marcescens MG1
LB, MR-VP and MS
Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria
Serratia Plymuthica HRO-C48
MR-VP and MS
Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria
Serratia Plymuthica IC14
MR-VP and MS
Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria
Serratia Proteamaculans B5a
LB, MR-VP and MS
Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria
Stenotrophomonas Rhizophilla Ep10-p69
MR-VP and LB
Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Fungi
Candida Shehatae
yeast malt agar
SPME, GC-MS
yes
Bacteria
Azospirillum Brasilense Cd
TSA
SPME-GC
no
Bacteria
Bacillus Amyloliquefaciens IN937a
n/a
n/a
Bacteria
Bacillus Amyloliquefaciens UCMB5113
M9A
GC/MS
No
Bacteria
Bacillus Pumilus ES4
TSA
SPME-GC
no
Bacteria
Bacillus Spp.
n/a
n/a
Bacteria
Bacillus Subtilis GB03
n/a
n/a
Bacteria
Clostridium Sp.
n/a
n/a
Bacteria
Coagulase-negative Staphylococci
Milk
HS-SPME/GC-MS
Bacteria
Enterobacter Spp.
n/a
n/a
Bacteria
Escherichia Coli DH5a
TSA
SPME-GC
no
Bacteria
Klebsiella Sp.
n/a
n/a
Bacteria
Lactobacillus Casei NCIB 8010
n/a
n/a
Bacteria
Lactobacillus Plantarum NCIB 6376
n/a
n/a
Bacteria
Lactococcus Lactis DSM 20202
n/a
n/a
Bacteria
Leuconostoc Cremoris DSM 20346
n/a
n/a
Bacteria
Leuconostoc Dextranicum DSM 20484
n/a
n/a
Bacteria
Leuconostoc Mesenteroides DSM 20343
n/a
n/a
Bacteria
Leuconostoc Oenos B66
n/a
n/a
Bacteria
Leuconostoc Oenos 19
n/a
n/a
Bacteria
Leuconostoc Oenos 30
n/a
n/a
Bacteria
Leuconostoc Oenos 36
n/a
n/a
Bacteria
Leuconostoc Oenos 37D
n/a
n/a
Bacteria
Leuconostoc Oenos DSM 20255
n/a
n/a
Bacteria
Leuconostoc Oenos DSM 20257
n/a
n/a
Bacteria
Leuconostoc Paramesenteroides DSM 20288
n/a
n/a
Bacteria
Paenibacillus Polymyxa E681
Tryptic soy agar
SPME coupled with GC-MS
Bacteria
Pediococcus Damnosus DSM 20331
n/a
n/a
Bacteria
Serratia Sp.
n/a
n/a
Bacteria
Staphylococcus Aureus
Milk
HS-SPME/GC-MS
Bacteria
Staphylococcus Epidermidis DSM 3269
brain heart infusion medium
Porapak / GC/MS
no
Bacteria
Staphylococcus Haemolyticus CCM 2729
brain heart infusion medium
Porapak / GC/MS
no
Bacteria
Staphylococcus Saccharolyticus B5709
brain heart infusion medium
Porapak / GC/MS
no
Bacteria
Staphylococcus Schleiferi DSMZ 4807
brain heart infusion medium
Porapak / GC/MS
no
Bacteria
Staphylococcus Schleiferi H34
brain heart infusion medium
Porapak / GC/MS
no
Bacteria
Staphylococcus Sp.
n/a
n/a
Bacteria
Staphylococcus Warneri CCM 2730
brain heart infusion medium
Porapak / GC/MS
no
Bacteria
Streptococcus Dysgalactiae
GCMS DSQ
no
Bacteria
Streptococcus Uberis
Milk
HS-SPME/GC-MS
Bacteria
Streptomyces Spp.
n/a
n/a
Fungi
no
Fungi
Boletus Variegatus
n/a
n/a
Fungi
Saccharomyces Cerevisiae
synthetic minimal medium
GC-MS, EI
yes
Fungi
Trichoderma Viride
Malt extract agar
Headspace volatiles collected with colomn/TD-GC-MS
Fungi
Verticillium Longisporum
potato dextrose agar (PDA), Czapek Dox liquid culture
GC-MS / SPME
no
Butane-2,3-diol
Mass-Spectra
Compound Details
Synonymous names
Dimethylethylene glycol
Pseudobutylene glycol
Sym-dimethylethylene glycol
OWBTYPJTUOEWEK-UHFFFAOYSA-N
Dimethylene glycol
AC1Q2BQD
AC1L18UG
2,3-Dihydroxybutane
ACMC-1BUD7
KSC270E6J
ACMC-209euy
2,3-butanodiol
2,3-butanediol
7110AF
HMDB03156
2,3-Butandiol
B0681
CTK1H0264
ACMC-209gb6
2,3-butylene glycol
2,3-dihydroxy butane
2,3-dihydroxy-butane
RL03891
DL-2,3-Butanediol
A18844
CCRIS 5501
HSDB 1505
D-2,3-BUTANEDIOL
CHEMBL2312529
Butane-2,3-diol
OR035318
OR332866
OR094911
DL-2,3-BUTANDIOL
DTXSID8041321
2,3- butanediol
NSC249246
2,3-butane diol
Butan-2,3-diol
CHEBI:62064
SC-81338
LS-45795
levo-butane-2,3-diol
KB-67232
SC-08971
SC-08972
DSSTox_GSID_41321
ANW-41590
AN-23501
MFCD00004523
DSSTox_CID_21321
DSSTox_RID_79687
2D-PHARMALYTE (9CI)
TR-032024
NSC-249246
D-2,3-Butane diol
RTR-032024
DB-027533
AKOS009031391
FT-0696715
BRN 0969165
I14-19052
Z966690926
2,3-Butanediol (DL)
PROPOXY, 2-HYDROXY-1-METHYL-
Tox21_300789
2,3-Butanediol, 98%
2,3-BUTANEDIOL, 96%
513-85-9
NCGC00248169-01
NCGC00254693-01
CAS-513-85-9
EINECS 208-173-6
2,3-Butanediol, analytical standard, mixture of racemic and meso forms
35007-63-7
98923-25-2
123513-85-9
MolPort-003-927-421
2,3-Butanediol, Vetec(TM) reagent grade, 98%
4-01-00-02524 (Beilstein Handbook Reference)
2,3-Butanediol, [R-(R*,R*)]-
2,3-Butanediol, purum, mixture of racemic and meso forms, >=98.0% (GC)
2,3-Butanediol, puriss., mixture of racemic and meso forms, >=99.0% (GC)
2,3-Butanediol, (R*,R*)-(.+/-.)-
InChI=1/C4H10O2/c1-3(5)4(2)6/h3-6H,1-2H
Microorganism:
Yes
IUPAC name
butane-2,3-diol
SMILES
CC(C(C)O)O
Inchi
InChI=1S/C4H10O2/c1-3(5)4(2)6/h3-6H,1-2H3
Formula
C
4
H
1
0
O
2
PubChem ID
262
Molweight
90.122
LogP
-0.38
Atoms
16
Bonds
15
H-bond Acceptor
2
H-bond Donor
2
Chemical Classification
Alcohols
mVOC Specific Details
Boiling Point
Degree
Reference
182 deg C at 1 atm
Riddick, 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. 270
Volatilization
The Henry's Law constant for 2,3-butanediol is estimated as 2.9X10-8 atm-cu m/mole(SRC) derived from its vapor pressure, 0.24 mm Hg(1), and an assigned value for water solubility of 1.0X10+6 mg/L (miscible)(2). This Henry's Law constant indicates that 2,3-butanediol is expected to be essentially nonvolatile from water surfaces(3). 2,3-Butanediol is not expected to volatilize from dry soil surfaces(SRC) based upon its vapor pressure of 0.24 mm Hg(1).
Literature:
(1) NIST; Chemistry WebBook. National Institute of Standards and Technology Standard Reference Database Number 69 - March 2003 Release, Available from the query page at http://webbook.nist.gov/chemistry as of Mar 3, 2005. (2) Riddick JA et al; Techniques of Chemistry. 4th ed. Vol II. Organic Solvents. NY, NY: John Wiley and Sons p. 270 (1985) (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 2,3-butanediol is estimated as 7.5(SRC), using a log Kow of -0.92(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that 2,3-butanediol is expected to have very high mobility in soil.
Literature:
(1) Hansch C et al; Exploring QSAR. Hydrophobic, Electronic, and Steric Constants. ACS Prof Ref Book. Heller SR, consult. ed., Washington, DC: Amer Chem Soc p. 10 (1995) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 4-9 (1990) (3) Swann RL et al; Res Rev 85: 17-28 (1983)
Vapor Pressure
Pressure
Reference
0.243 mm Hg at 25 deg C
NIST; Chemistry WebBook. National Institute of Standards and Technology Standard Reference Database Number 69 - March 2003 Release, Available from the query page at http://webbook.nist.gov/chemistry
MS-Links
MS-MS Spectrum 182253
MS-MS Spectrum 2205 - Quattro_QQQ 40V Positive delivery=Flow_Injection analyzer=Triple_Quad
MS-MS Spectrum 179921
MS-MS Spectrum 179920
MS-MS Spectrum 179919
MS-MS Spectrum 182254
MS-MS Spectrum 5848 - EI-B (HITACHI M-80B) Positive
MS-MS Spectrum 2204 - Quattro_QQQ 25V Positive delivery=Flow_Injection analyzer=Triple_Quad
MS-MS Spectrum 2203 - Quattro_QQQ 10V Positive delivery=Flow_Injection analyzer=Triple_Quad
MS-MS Spectrum 5849 - EI-B (HITACHI M-80A) Positive
MS-MS Spectrum 182255
1D-NMR-Links
1D NMR Spectrum 4591
1D NMR Spectrum 1932 - Varian 500 MHz 1H NMR
Microorganisms emitting the compound
Kingdom
Species
Biological Function
Origin/Habitat
Reference
Bacteria
Bacillus Amyloliquefaciens IN937a
Induce growth promotion (leaf surface area), systemic resistance (ISR) and regulate auxin homeostasis in Arabidopsis thaliana.
Ryu et al., 2003
Bacteria
Bacillus Subtilis GB03
Induce growth promotion (leaf surface area), systemic resistance (ISR) and regulate auxin homeostasis in Arabidopsis thaliana.
Ryu et al., 2003
Bacteria
Azospirillum Brasilense Cd
promotion of performance of Chlorella sorokiniana Shih
culture collection DSMZ 1843
Amavizca et al. 2017
Bacteria
Bacillus Amyloliquefaciens IN937a
n/a
Lee et al., 2012
Bacteria
Bacillus Pumilus ES4
promotion of performance of Chlorella sorokiniana Shih
Amavizca et al. 2017
Bacteria
Bacillus Subtilis 168
triggers induced systemic resistance (ISR) in Arabidopsis
na
Ryu et al., 2004
Bacteria
Bacillus Subtilis GB03
n/a
Lee et al., 2012
Bacteria
Burkholderia Thailandensis LMG 20219
n/a
Blom et al., 2011
Bacteria
Chromobacterium Violaceum CV0
n/a
Blom et al., 2011
Bacteria
Clostridium Sp.
n/a
Stotzky and Schenk, 1976
Bacteria
Escherichia Coli DH5a
promotion of performance of Chlorella sorokiniana Shih
Amavizca et al. 2017
Bacteria
Paenibacillus Polymyxa E681
n/a
Lee et al., 2012
Bacteria
Serratia Proteamaculans B5a
n/a
Blom et al., 2011
Bacteria
Staphylococcus Saccharolyticus B5709
clinical isolate
Lemfack et al. 2016
Bacteria
Staphylococcus Warneri CCM 2730
clinical isolate,human skin
Lemfack et al. 2016
Bacteria
Stenotrophomonas Rhizophilla Ep10-p69
n/a
Blom et al., 2011
Fungi
Saccharomyces Cerevisiae
grape vine
Becher et al. 2012
Fungi
Tuber Aestivum
n/a
Fortywoodland of the Basilicata region
Mauriello et al., 2004
Fungi
Tuber Borchii
n/a
Splivallo et al., 2007
Fungi
Tuber Melanosporum
n/a
Splivallo et al., 2007
Fungi
Tuber Mesentericum
n/a
Fortywoodland of the Basilicata region
Mauriello et al., 2004
Fungi
Tuber
Splivllo et al. 2007
Bacteria
Streptomyces Spp.
n/a
Schulz and Dickschat, 2007
Method
Kingdom
Species
Growth Medium
Applied Method
Verification
Bacteria
Bacillus Amyloliquefaciens IN937a
n/a
n/a
Bacteria
Bacillus Subtilis GB03
n/a
n/a
Bacteria
Azospirillum Brasilense Cd
TSA
SPME-GC
no
Bacteria
Bacillus Amyloliquefaciens IN937a
Tryptic soy agar
SPME coupled with GC-MS
Bacteria
Bacillus Pumilus ES4
TSA
SPME-GC
no
Bacteria
Bacillus Subtilis 168
Murashige and Skoog medium
capillary GC;GC/MS
Yes
Bacteria
Bacillus Subtilis GB03
Tryptic soy agar
SPME coupled with GC-MS
Bacteria
Burkholderia Thailandensis LMG 20219
Angle
Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria
Chromobacterium Violaceum CV0
MR-VP
Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria
Clostridium Sp.
n/a
n/a
Bacteria
Escherichia Coli DH5a
TSA
SPME-GC
no
Bacteria
Paenibacillus Polymyxa E681
Tryptic soy agar
SPME coupled with GC-MS
Bacteria
Serratia Proteamaculans B5a
MR-VP
Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria
Staphylococcus Saccharolyticus B5709
brain heart infusion medium
Porapak / GC/MS
no
Bacteria
Staphylococcus Warneri CCM 2730
brain heart infusion medium
Porapak / GC/MS
no
Bacteria
Stenotrophomonas Rhizophilla Ep10-p69
MS
Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Fungi
Saccharomyces Cerevisiae
synthetic minimal medium
GC-MS, EI
yes
Fungi
Tuber Aestivum
n/a
microextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)
Fungi
Tuber Borchii
n/a
n/a
Fungi
Tuber Melanosporum
n/a
n/a
Fungi
Tuber Mesentericum
n/a
microextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)
Fungi
Tuber
no
Bacteria
Streptomyces Spp.
n/a
n/a
Octanoic Acid
Mass-Spectra
Compound Details
Synonymous names
Caprylsaeure
heptanecarboxylic acid
Kaprylsaeure
capryloate
Octansaeure
Zirconium octanoate
Acidum octanocium
acidum octanoicum
Kyselina kaprylova
octylate
WWZKQHOCKIZLMA-UHFFFAOYSA-N
1-heptanecarboxylate
Acide octanoique
Acido octanoico
n-heptanecarboxylic acid
caprylic acid
octanoic acid
Enantic acid
n-caprylate
n-octanoate
OCA
octoic acid
Octylic acid
1-heptanecarboxylic acid
7-carboxyheptyl
n-octoate
n-octylate
Octic acid
0ctanoic acid
AC1Q2VVU
Caprylic/Capric Acid Blend
Octanoic acid, analytical standard
ACMC-1BTHQ
n-caprylic acid
n-octanoic acid
n-octylic acid
n-Octoic acid
1-octanoic acid
Acid C8
Heptane-1-carboxylic acid
Kyselina kaprylova [Czech]
SCHEMBL3933
AC1L193V
Acide octanoique [French]
Acido octanoico [Spanish]
Acidum octanocium [Latin]
GTPL4585
KSC174S6D
M789
C8H16O2
Caprylic acid (natural)
Hexacid 898
neo-fat 8
Neo-Fat 8S
NSC5024
C-8 acid
C8:0
Caprylic Acid 657
CTK0H4961
Emery 657
HMDB00482
HSDB 821
Kortacid 0899
O0027
OBL58JN025
OCTANOIC ACID (CAPRYLIC ACID)
Octanoic acid (mixed isomers)
Octanoic acid (USAN)
QSPL 011
QSPL 184
WLN: QV7
Caprylic acid (NF)
CHEMBL324846
DB04519
LS-691
NE10316
Octanoic acid, >=98%
Octanoic acid, >=99%
Prifac 2901
bmse000502
C06423
Caprylic acid, European Pharmacopoeia (EP) Reference Standard
CCRIS 4689
D05220
HMS2270A23
UNII-OBL58JN025
AN-1411
DTXSID3021645
LP078155
LP097945
NSC 5024
NSC-5024
Octanoic acid (USAN/INN)
Octanoic acid [USAN:INN]
SBB060020
STL282742
UNII-DI775RT244 component WWZKQHOCKIZLMA-UHFFFAOYSA-N
Caprylic acid, United States Pharmacopeia (USP) Reference Standard
CHEBI:28837
DSSTox_CID_1645
Lunac 8-95
Lunac 8-98
Octanoic acid, certified reference material, TraceCERT(R)
ZINC1530416
ANW-18188
DSSTox_GSID_21645
DSSTox_RID_76259
Fatty acids, C6-1O
LMFA01010008
MFCD00004429
AI3-04162
NCIOpen2_002902
NCIOpen2_009358
Octanoic acid, >=96.0%
RTR-003747
ST51046283
TR-003747
AKOS000118802
I04-1204
J-005040
Octanoic acid, >=98%, FG
BRN 1747180
Fatty acids, C6-10
FEMA No. 2799
FT-0660765
MLS002415762
SMR001252279
C8:0 (Lipid numbers)
CH3-[CH2]6-COOH
Z955123584
Tox21_111045
Tox21_201279
Tox21_300345
124-07-2
Octanoic acid, natural, >=98%, FG
Octanoic acid, zirconium salt (1:?)
Caprylic Acid (Octanoic Acid), pharmaceutical secondary standard; traceable to USP and PhEur
MCULE-5193957469
NCGC00090957-01
NCGC00090957-02
NCGC00090957-03
NCGC00090957-04
NCGC00254446-01
NCGC00258831-01
Octanoic acid, for synthesis, 99.5%
CAS-124-07-2
EINECS 204-677-5
EINECS 242-197-8
EINECS 273-085-7
68937-74-6
597-EP2269988A2
597-EP2270008A1
597-EP2275413A1
597-EP2287156A1
597-EP2292617A1
597-EP2298780A1
597-EP2301940A1
597-EP2305689A1
597-EP2311807A1
597-EP2311824A1
597-EP2374787A1
SR-01000865607
MolPort-001-792-057
124-07-2 (Parent)
1984-06-1 (hydrochloride salt)
6535-19-9 (unspecified manganese salt)
764-71-6 (potassium salt)
146488-EP2280007A1
146488-EP2292597A1
SR-01000865607-2
18312-04-4 (unspecified zirconium salt)
557-09-5 (zinc salt)
5972-76-9 (ammonium salt)
6028-57-5 (aluminum salt)
20195-23-7 (unspecified chromium salt)
2191-10-8 (cadmium salt)
4696-54-2 (barium salt)
6107-56-8 (calcium salt)
6535-20-2 (unspecified iron salt)
6700-85-2 (cobalt salt)
20543-04-8 (unspecified copper salt)
7435-02-1 (unspecified Ce salt)
15696-43-2 (unspecified lead salt)
16577-52-9 (lithium salt)
4-02-00-00982 (Beilstein Handbook Reference)
5206-47-3 (zirconium(+4) salt)
6427-90-3 (chromium(+2) salt)
3890-89-9 (copper(+2) salt)
4995-91-9 (nickel(+2) salt)
3130-28-7 (iron(+3) salt)
7319-86-0 (lead(+2) salt)
1912-83-0 (tin(+2) salt)
60903-69-7 (La(+3) salt)
67816-08-4 (Ir(+3) salt)
68957-64-2 (Ru(+3) salt)
43FDA9D7-2300-41E7-A373-A34F25B81553
Microorganism:
Yes
IUPAC name
octanoic acid
SMILES
CCCCCCCC(=O)O
Inchi
InChI=1S/C8H16O2/c1-2-3-4-5-6-7-8(9)10/h2-7H2,1H3,(H,9,10)
Formula
C
8
H
1
6
O
2
PubChem ID
379
Molweight
144.214
LogP
2.7
Atoms
26
Bonds
25
H-bond Acceptor
2
H-bond Donor
1
Chemical Classification
Acids
carboxylic acids
mVOC Specific Details
Volatilization
A pKa of 4.89(1) indicates octanoic acid will exist almost entirely in the anion form at pH values of 5 to 9 and therefore volatilization from water surfaces and moist soil is not expected to be an important fate process(2). Octanoic acid is not expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 3.71X10-3 mm Hg(3).
Literature:
(1) Dean JA; Handbook of Organic Chemistry, NY, NY: McGraw-Hill, Inc p. 8-45 (1987) (2) Doucette WJ; pp. 141-188 in Handbook of Property Estimation Methods for Chemicals. Boethling RS, Mackay D, eds. Boca Raton, FL: Lewis Publ (2000) (3) Daubert TE, Danner RP; Physical and thermodynamic properties of pure chemicals: data compilation. Design Inst Phys Prop Data, Amer Inst Chem Eng., Washington, DC: Taylor & Francis, Vol 4 (1995)
Soil Adsorption
The Koc of undissociated octanoic acid is estimated as 1,100 for the free acid(SRC), using a log Kow of 3.05(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that undissociated octanoic acid is expected to have low mobility in soil. The pKa of octanoic acid is 4.89(4), indicating that this compound will exist almost entirely in the anion form in the environment and anions generally do not adsorb more strongly to soils containing organic carbon and clay than their neutral counterparts(5).
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. 49 (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) (4) Dean JA; Handbook of Organic Chemistry, NY, NY: McGraw-Hill, Inc p. 8-45 (1987) (5) Doucette WJ; pp. 141-188 in Handbook of Property Estimation Methods for Chemicals. Boethling RS, Mackay D, eds. Boca Raton, FL: Lewis Publ (2000)
Vapor Pressure
Pressure
Reference
3.71X10-3 mm Hg at 25 deg C
Daubert, T.E., R.P. Danner. Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, D.C.: Taylor and Francis, 1989.
MS-Links
MS-MS Spectrum 700 - Quattro_QQQ 40V Negative delivery=Flow_Injection analyzer=Triple_Quad
MS-MS Spectrum 699 - Quattro_QQQ 25V Negative delivery=Flow_Injection analyzer=Triple_Quad
MS-MS Spectrum 178293
MS-MS Spectrum 180609
MS-MS Spectrum 180610
MS-MS Spectrum 178295
MS-MS Spectrum 180611
MS-MS Spectrum 4097 - LC-ESI-QQ (API3000, Applied Biosystems) 10V Negative
MS-MS Spectrum 4098 - LC-ESI-QQ (API3000, Applied Biosystems) 20V Negative
MS-MS Spectrum 698 - Quattro_QQQ 10V Negative delivery=Flow_Injection analyzer=Triple_Quad
MS-MS Spectrum 201342
MS-MS Spectrum 178294
MS-MS Spectrum 4096 - EI-B (HITACHI M-80B) Positive
1D-NMR-Links
1D NMR Spectrum 4932
1D NMR Spectrum 1389 - Varian 500 MHz 1H NMR
1D NMR Spectrum 4933
1D NMR Spectrum 2900 - Varian 25.16 MHz 13C NMR
1D NMR Spectrum 2206 - JEOL 90 MHz 1H NMR
Microorganisms emitting the compound
Kingdom
Species
Biological Function
Origin/Habitat
Reference
Bacteria
Azospirillum Brasilense Cd
promotion of performance of Chlorella sorokiniana Shih
culture collection DSMZ 1843
Amavizca et al. 2017
Bacteria
Bacillus Pumilus ES4
promotion of performance of Chlorella sorokiniana Shih
Amavizca et al. 2017
Bacteria
Escherichia Coli DH5a
promotion of performance of Chlorella sorokiniana Shih
Amavizca et al. 2017
Fungi
Ganoderma Lucidum
na
saprophytic on deciduous trees
Ziegenbein et al., 2006
Fungi
Spongiporus Leucomallellus
na
saprophytic mostly on wet, old pines
Ziegenbein et al., 2006
Bacteria
Lactobacillus Casei NCIB 8010
n/a
Tracey and Britz, 1989
Bacteria
Lactobacillus Plantarum NCIB 6376
n/a
Tracey and Britz, 1989
Bacteria
Lactococcus Lactis DSM 20202
n/a
Tracey and Britz, 1989
Bacteria
Leuconostoc Cremoris DSM 20346
n/a
Tracey and Britz, 1989
Bacteria
Leuconostoc Dextranicum DSM 20484
n/a
Tracey and Britz, 1989
Bacteria
Leuconostoc Mesenteroides DSM 20343
n/a
Tracey and Britz, 1989
Bacteria
Leuconostoc Oenos B66
n/a
Tracey and Britz, 1989
Bacteria
Leuconostoc Oenos 19
n/a
Tracey and Britz, 1989
Bacteria
Leuconostoc Oenos 30
n/a
Tracey and Britz, 1989
Bacteria
Leuconostoc Oenos 36
n/a
Tracey and Britz, 1989
Bacteria
Leuconostoc Oenos 37D
n/a
Tracey and Britz, 1989
Bacteria
Leuconostoc Oenos 7B
n/a
Tracey and Britz, 1989
Bacteria
Leuconostoc Oenos DSM 20252
n/a
Tracey and Britz, 1989
Bacteria
Leuconostoc Oenos DSM 20255
n/a
Tracey and Britz, 1989
Bacteria
Leuconostoc Oenos DSM 20257
n/a
Tracey and Britz, 1989
Bacteria
Leuconostoc Oenos Lc5x
n/a
Tracey and Britz, 1989
Bacteria
Leuconostoc Paramesenteroides DSM 20288
n/a
Tracey and Britz, 1989
Bacteria
Pediococcus Damnosus DSM 20331
n/a
Tracey and Britz, 1989
Method
Kingdom
Species
Growth Medium
Applied Method
Verification
Bacteria
Azospirillum Brasilense Cd
TSA
SPME-GC
no
Bacteria
Bacillus Pumilus ES4
TSA
SPME-GC
no
Bacteria
Escherichia Coli DH5a
TSA
SPME-GC
no
Fungi
Ganoderma Lucidum
na
GC/MS
No
Fungi
Spongiporus Leucomallellus
na
GC/MS
No
Bacteria
Lactobacillus Casei NCIB 8010
n/a
n/a
Bacteria
Lactobacillus Plantarum NCIB 6376
n/a
n/a
Bacteria
Lactococcus Lactis DSM 20202
n/a
n/a
Bacteria
Leuconostoc Cremoris DSM 20346
n/a
n/a
Bacteria
Leuconostoc Dextranicum DSM 20484
n/a
n/a
Bacteria
Leuconostoc Mesenteroides DSM 20343
n/a
n/a
Bacteria
Leuconostoc Oenos B66
n/a
n/a
Bacteria
Leuconostoc Oenos 19
n/a
n/a
Bacteria
Leuconostoc Oenos 30
n/a
n/a
Bacteria
Leuconostoc Oenos 36
n/a
n/a
Bacteria
Leuconostoc Oenos 37D
n/a
n/a
Bacteria
Leuconostoc Oenos 7B
n/a
n/a
Bacteria
Leuconostoc Oenos DSM 20252
n/a
n/a
Bacteria
Leuconostoc Oenos DSM 20255
n/a
n/a
Bacteria
Leuconostoc Oenos DSM 20257
n/a
n/a
Bacteria
Leuconostoc Oenos Lc5x
n/a
n/a
Bacteria
Leuconostoc Paramesenteroides DSM 20288
n/a
n/a
Bacteria
Pediococcus Damnosus DSM 20331
n/a
n/a
1H-indole
Mass-Spectra
Compound Details
Synonymous names
Benzopyrrole
benzazole
SIKJAQJRHWYJAI-UHFFFAOYSA-N
indole
indolyl
Ketole
Indol
IND
Indole, analytical standard
1-Azaindene
1-Benzazole
Benzo[b]pyrrole
1H-Indole
SCHEMBL698
AC1L1A1Q
AC1Q4W0V
185l
2,3-Benzopyrrole
I908
Indole (natural)
KSC175K9T
1-H-indole
1H-Benzo[b]pyrrole
2,3-Benzopyrole
CHEMBL15844
Indol [German]
INDOLE BENZO-PYRROLE
Indole, 7
NSC1964
1-Benzo(b)pyrrole
CTK0H5599
HMDB00738
HSDB 599
I0021
Indole (white flake)
Indole, >=99%
BIDD:GT0304
DB04532
Indole, 98%
RP19282
SCHEMBL940818
STR01201
8724FJW4M5
bmse000097
C00463
CCRIS 4421
DSSTox_CID_737
Indole (8CI)
2,3-Benzopyrrole, ketole
AK105886
BBL011739
CG-0501
DTXSID0020737
HE009164
HE115567
HE299716
HE301357
LS-2832
NSC 1964
NSC-1964
SBB055980
SCHEMBL1921769
SCHEMBL9559244
STL163380
1H-indol-1-yl
ACMC-209a84
CHEBI:16881
I-0800
I-0810
UNII-8724FJW4M5
W-1785
AB1009465
AJ-64954
AN-22831
ANW-17522
BP-10563
Caswell No. 498B
CJ-14563
DSSTox_GSID_20737
KB-12260
LS-82069
SC-19025
ST2408915
TRA0047977
WLN: T56 BMJ
BB_NC-2223
BDBM50094702
DSSTox_RID_75761
MFCD00005607
ZINC14516984
AI3-01540
CS-W001132
Indole, >=99%, FG
RTR-003417
ST51046571
TR-003417
1H-Indole (9CI)
AKOS000119629
EPA Pesticide Chemical Code 025000
I14-3233
Z57833933
FEMA No. 2593
FT-0627211
FT-0627227
Tox21_112536
Tox21_201677
Tox21_302937
120-72-9
F2190-0647
Indole, 99% 50g
1H-Benzo[b]pyrrole; 2,3-Benzopyrrole
MCULE-9442796928
NCGC00167539-01
NCGC00167539-02
NCGC00167539-03
NCGC00256348-01
NCGC00259226-01
CAS-120-72-9
EINECS 204-420-7
SR-01000944736
Tox21_112536_1
5189-EP2269978A2
5189-EP2269985A2
5189-EP2269991A2
5189-EP2270006A1
5189-EP2270010A1
5189-EP2270011A1
5189-EP2270505A1
5189-EP2272491A1
5189-EP2272509A1
5189-EP2272517A1
5189-EP2272813A2
5189-EP2272832A1
5189-EP2272972A1
5189-EP2272973A1
5189-EP2275105A1
5189-EP2275395A2
5189-EP2275401A1
5189-EP2275412A1
5189-EP2275420A1
5189-EP2277858A1
5189-EP2277862A2
5189-EP2277872A1
5189-EP2277874A1
5189-EP2279183A1
5189-EP2279184A1
5189-EP2280000A1
5189-EP2280008A2
5189-EP2280012A2
5189-EP2281563A1
5189-EP2281815A1
5189-EP2281818A1
5189-EP2281824A1
5189-EP2284150A2
5189-EP2284151A2
5189-EP2284152A2
5189-EP2284153A2
5189-EP2284155A2
5189-EP2284156A2
5189-EP2284157A1
5189-EP2284158A1
5189-EP2284164A2
5189-EP2284920A1
5189-EP2287140A2
5189-EP2287148A2
5189-EP2287150A2
5189-EP2287155A1
5189-EP2287165A2
5189-EP2287166A2
5189-EP2289510A1
5189-EP2289871A1
5189-EP2289890A1
5189-EP2292586A2
5189-EP2292590A2
5189-EP2292592A1
5189-EP2292593A2
5189-EP2292604A2
5189-EP2292606A1
5189-EP2292611A1
5189-EP2292620A2
5189-EP2292630A1
5189-EP2295409A1
5189-EP2295419A2
5189-EP2295429A1
5189-EP2295432A1
5189-EP2295433A2
5189-EP2295503A1
5189-EP2298732A1
5189-EP2298737A1
5189-EP2298738A1
5189-EP2298740A1
5189-EP2298755A1
5189-EP2298764A1
5189-EP2298765A1
5189-EP2298766A1
5189-EP2298767A1
5189-EP2298770A1
5189-EP2298774A1
5189-EP2301536A1
5189-EP2301538A1
5189-EP2301912A2
5189-EP2301913A1
5189-EP2301914A1
5189-EP2301916A2
5189-EP2301918A1
5189-EP2301921A1
5189-EP2301923A1
5189-EP2301926A1
5189-EP2301931A1
5189-EP2301933A1
5189-EP2301937A1
5189-EP2305219A1
5189-EP2305250A1
5189-EP2305637A2
5189-EP2305640A2
5189-EP2305643A1
5189-EP2305644A1
5189-EP2305648A1
5189-EP2305651A1
5189-EP2305653A1
5189-EP2305657A2
5189-EP2305658A1
5189-EP2305695A2
5189-EP2305696A2
5189-EP2305697A2
5189-EP2305698A2
5189-EP2305808A1
5189-EP2308510A1
5189-EP2308562A2
5189-EP2308832A1
5189-EP2308839A1
5189-EP2308840A1
5189-EP2308848A1
5189-EP2308849A1
5189-EP2308850A1
5189-EP2308854A1
5189-EP2308863A1
5189-EP2308867A2
5189-EP2308870A2
5189-EP2308871A1
5189-EP2311455A1
5189-EP2311796A1
5189-EP2311797A1
5189-EP2311798A1
5189-EP2311799A1
5189-EP2311808A1
5189-EP2311825A1
5189-EP2311827A1
5189-EP2311829A1
5189-EP2311830A1
5189-EP2311831A1
5189-EP2311842A2
5189-EP2314575A1
5189-EP2314576A1
5189-EP2314587A1
5189-EP2314588A1
5189-EP2315303A1
5189-EP2316452A1
5189-EP2316459A1
5189-EP2316470A2
5189-EP2316824A1
5189-EP2316832A1
5189-EP2316833A1
5189-EP2316836A1
5189-EP2316974A1
5189-EP2371811A2
5189-EP2371831A1
5189-EP2372017A1
5189-EP2372804A1
5189-EP2374454A1
5189-EP2378585A1
MolPort-001-738-532
46560-EP2275412A1
46560-EP2287158A1
46560-EP2287159A1
46560-EP2308871A1
46560-EP2311826A2
56185-EP2289892A1
56185-EP2298738A1
56185-EP2308871A1
Indole, 9CI, 8CI; N-(4-Methylbenzenesulfonyl)
SR-01000944736-1
Indole, puriss., >=98.5% (GC)
InChI=1/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9
Microorganism:
Yes
IUPAC name
1H-indole
SMILES
C1=CC=C2C(=C1)C=CN2
Inchi
InChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H
Formula
C
8
H
7
N
PubChem ID
798
Molweight
117.151
LogP
2.07
Atoms
16
Bonds
17
H-bond Acceptor
0
H-bond Donor
1
Chemical Classification
Indole
indoles
nitrogen compounds
mVOC Specific Details
Boiling Point
Degree
Reference
254 °C
PhysProp
253 deg C @ 762 mm Hg; 128-133 deg C @ 28 mm Hg
Budavari, S. (ed.). The Merck Index - An Encyclopedia of Chemicals, Drugs, and Biologicals. Whitehouse Station, NJ: Merck and Co., Inc., 1996., p. 851
Volatilization
The Henry's Law constant for indole is estimated as 5.3X10-7 atm-cu m/mole(SRC) from its experimental values for vapor pressure, 0.0122 mm Hg(1), and water solubility, 3560 mg/l(2). This value indicates that indole will be essentially nonvolatile from water surfaces(3,SRC). Indole's Henry's Law constant(1,2,SRC) indicates that volatilization from moist soil surfaces should not occur(SRC).
Literature:
(1) Yaws CL; Handbook of Vapor Pressure. Volume 3. C8 to C28 Compounds. HOuston,TX: Gulf Publ Co (1994) (2) Yalkowsky SH, Dannenfelser RM; Aquasol Database of Aqueous Solubility. Ver 5. College of Pharmacy, University of Arizona - Tucson, AZ. PC Ver (1992) (3) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington DC: Amer Chem Soc pp. 15-1 to 15-29 (1990)
Soil Adsorption
A Koc of 187 was measured for indole on a synthetic soil consisting of 88-90% sand, 10% clay and 0-2% humic acid(1). The Koc of indole is estimated as approximately 350(SRC), using a measured log Kow of 2.14(2) and a regression-derived equation(3,SRC). According to a recommended classification scheme(4), these Koc values suggest that indole has moderate mobility in soil(SRC).
Literature:
(1) Rebhun M et al; Water Res 26: 79-84 (1992) (2) Hansch C et al; Exploring QSAR. Hydrophobic, Electronic, and Steric Constants. ACS Prof Ref Book. Amer Chem Soc, Washington, DC. p. 6 (1995) (3) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington DC: Amer Chem Soc pp. 4-9 (1990) (4) Swann RL et al; Res Rev 85: 23 (1983)
Vapor Pressure
Pressure
Reference
0.0122 mm Hg at 25 deg C
Yaws CL; Handbook of Vapor Pressure. Volume 3. C8 to C28 Compounds. Gulf Publishing Co.: Houston, TX (1994)
MS-Links
MS-MS Spectrum 225355
MS-MS Spectrum 225356
MS-MS Spectrum 183055
MS-MS Spectrum 225360
MS-MS Spectrum 182706
MS-MS Spectrum 225361
MS-MS Spectrum 225351
MS-MS Spectrum 183056
MS-MS Spectrum 225354
MS-MS Spectrum 182708
MS-MS Spectrum 225353
MS-MS Spectrum 182707
MS-MS Spectrum 1047 - Quattro_QQQ 10V Positive delivery=Flow_Injection analyzer=Triple_Quad
MS-MS Spectrum 4590 - EI-B (MX-1303) Positive
MS-MS Spectrum 1049 - Quattro_QQQ 40V Positive delivery=Flow_Injection analyzer=Triple_Quad
MS-MS Spectrum 225352
MS-MS Spectrum 225359
MS-MS Spectrum 225358
MS-MS Spectrum 225362
MS-MS Spectrum 1048 - Quattro_QQQ 25V Positive delivery=Flow_Injection analyzer=Triple_Quad
MS-MS Spectrum 4592 - EI-B (HITACHI M-68) Positive
MS-MS Spectrum 225357
MS-MS Spectrum 4593 - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) Positive
MS-MS Spectrum 4591 - EI-B (Unknown) Positive
MS-MS Spectrum 183054
1D-NMR-Links
1D NMR Spectrum 1511 - Varian 500 MHz 1H NMR
1D NMR Spectrum 5139
1D NMR Spectrum 5138
1D NMR Spectrum 2184 - JEOL 400 MHz 1H NMR
1D NMR Spectrum 2875 - Varian 25.16 MHz 13C NMR
Microorganisms emitting the compound
Kingdom
Species
Biological Function
Origin/Habitat
Reference
Bacteria
Azospirillum Brasilense Cd
promotion of performance of Chlorella sorokiniana Shih
culture collection DSMZ 1843
Amavizca et al. 2017
Bacteria
Bacillus Pumilus ES4
promotion of performance of Chlorella sorokiniana Shih
Amavizca et al. 2017
Bacteria
Burkholderia Andropogonis LMG 2129
n/a
Blom et al., 2011
Bacteria
Burkholderia Anthina LMG 20980
n/a
Blom et al., 2011
Bacteria
Burkholderia Caledonica LMG 19076
n/a
Blom et al., 2011
Bacteria
Burkholderia Caribensis LMG 18531
n/a
Blom et al., 2011
Bacteria
Burkholderia Fungorum LMG 16225
n/a
Blom et al., 2011
Bacteria
Burkholderia Gladioli LMG 2216
n/a
Blom et al., 2011
Bacteria
Burkholderia Glathei LMG 14190
n/a
Blom et al., 2011
Bacteria
Burkholderia Glumae LMG 2196
n/a
Blom et al., 2011
Bacteria
Burkholderia Graminis LMG 18924
n/a
Blom et al., 2011
Bacteria
Burkholderia Lata LMG 6993
n/a
Blom et al., 2011
Bacteria
Burkholderia Pyrrocinia LMG 21822
n/a
Blom et al., 2011
Bacteria
Cellulomonas Uda
n/a
Blom et al., 2011
Bacteria
Chromobacterium Violaceum CV0
n/a
Blom et al., 2011
Bacteria
Chryseobacterium Sp. AD48
na
na
Tyc et al., 2015
Bacteria
Enterobacter Spp.
It is able to regulate biofilm formation. It also induces the formation of myxospores in Stigmatella aurantiaca.
Schulz and Dickschat, 2007
Bacteria
Escherichia Coli
Regulation of expression of multi-drug exporter genes and inhibition of biofilm formation of Escherichia coli, Pseudomonas fluorescens and Pseudomonas aeruginosa.
Ryan and Dow JM, 2008
Bacteria
Escherichia Coli ATCC15547
American Type Culture Collection (ATCC), Rockville, MD or wild strains identified at the University of Kentucky Dept. of Animal Sciences Food Microbiology Laboratory
Elgaali et al. 2002
Bacteria
Escherichia Coli DH5a
promotion of performance of Chlorella sorokiniana Shih
Amavizca et al. 2017
Bacteria
Escherichia Coli O157:H7
China Center of Industrial culture Collection, China General Microbiological Culture Collection Center
Chen et Al. 2016
Bacteria
Escherichia Coli OP50
n/a
Blom et al., 2011
Bacteria
Escherichia Coli Strains
It is able to regulate biofilm formation. It also induces the formation of myxospores in Stigmatella aurantiaca.
Schulz and Dickschat, 2007
Bacteria
Haemophilus Influenzae
clinic
Preti., 2009
Bacteria
Klebsiella Pneumoniae
n/a
Tait et al., 2014
Bacteria
Klebsiella Sp.
It is able to regulate biofilm formation. It also induces the formation of myxospores in Stigmatella aurantiaca.
Schulz and Dickschat, 2007
Bacteria
Loktanella Sp. Bio-204
It is able to regulate biofilm formation. It also induces the formation of myxospores in Stigmatella aurantiaca.
Schulz and Dickschat, 2007
Bacteria
Pseudomonas Aeruginosa PUPa3
n/a
Blom et al., 2011
Bacteria
Pseudomonas Chlororaphis
n/a
Blom et al., 2011
Bacteria
Pseudomonas Putida ISOf
n/a
Blom et al., 2011
Bacteria
Serratia Odorifera DSM 4582
n/a
Weise et al., 2014
Bacteria
Serratia Proteamaculans B5a
n/a
Blom et al., 2011
Bacteria
Shigella Flexneri
n/a
Bunge et al., 2008
Bacteria
Shigella Flexneri CGCMCC 1.1868
China Center of Industrial culture Collection, China General Microbiological Culture Collection Center
Chen et Al. 2016
Bacteria
Staphylococcus Aureus
n/a
Tait et al., 2014
Bacteria
Stenotrophomonas Rhizophilla Ep10-p69
n/a
Blom et al., 2011
Fungi
Aspergillus Clavatus
Seifert and King 1982
Fungi
Pleurotus Cystidiosus
na
na
Usami et al., 2014
Fungi
Puccinia Punctiformis
Connick and French 1991
Method
Kingdom
Species
Growth Medium
Applied Method
Verification
Bacteria
Azospirillum Brasilense Cd
TSA
SPME-GC
no
Bacteria
Bacillus Pumilus ES4
TSA
SPME-GC
no
Bacteria
Burkholderia Andropogonis LMG 2129
MS
Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria
Burkholderia Anthina LMG 20980
MS
Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria
Burkholderia Caledonica LMG 19076
MS
Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria
Burkholderia Caribensis LMG 18531
MS
Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria
Burkholderia Fungorum LMG 16225
MS
Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria
Burkholderia Gladioli LMG 2216
MS
Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria
Burkholderia Glathei LMG 14190
MS
Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria
Burkholderia Glumae LMG 2196
MS
Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria
Burkholderia Graminis LMG 18924
MS
Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria
Burkholderia Lata LMG 6993
LB
Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria
Burkholderia Pyrrocinia LMG 21822
MS
Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria
Cellulomonas Uda
MS
Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria
Chromobacterium Violaceum CV0
MR-VP and Angle
Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria
Chryseobacterium Sp. AD48
Tryptic soy broth agar
GC/MS-Q-TOF
No
Bacteria
Enterobacter Spp.
n/a
n/a
Bacteria
Escherichia Coli
n/a
n/a
Bacteria
Escherichia Coli ATCC15547
TS broth
GC-MS Super Q
no
Bacteria
Escherichia Coli DH5a
TSA
SPME-GC
no
Bacteria
Escherichia Coli O157:H7
Trypticase Soy Broth (TSB)
HS-SPME/'GC-MS
no
Bacteria
Escherichia Coli OP50
LB, MS and Angle
Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria
Escherichia Coli Strains
n/a
n/a
Bacteria
Haemophilus Influenzae
Blood agar/chocolate blood aga
HS-SPME/GC-MS
no
Bacteria
Klebsiella Pneumoniae
BHI Broth/ TS Broth/Glucose EF base broth
GC-MS /Polar and non-polar GC Column
Bacteria
Klebsiella Sp.
n/a
n/a
Bacteria
Loktanella Sp. Bio-204
n/a
n/a
Bacteria
Pseudomonas Aeruginosa PUPa3
LB, MR-VP and MS
Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria
Pseudomonas Chlororaphis
LB and MS
Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria
Pseudomonas Putida ISOf
LB and MS
Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria
Serratia Odorifera DSM 4582
NBII
Headspace trapping/ GC-MS
Bacteria
Serratia Proteamaculans B5a
MS
Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria
Shigella Flexneri
n/a
n/a
Bacteria
Shigella Flexneri CGCMCC 1.1868
Trypticase Soy Broth (TSB)
HS-SPME/'GC-MS
no
Bacteria
Staphylococcus Aureus
BHI Broth/ TS Broth/Glucose EF base broth
GC-MS /Polar and non-polar GC Column
Bacteria
Stenotrophomonas Rhizophilla Ep10-p69
MS
Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Fungi
Aspergillus Clavatus
no
Fungi
Pleurotus Cystidiosus
na
GC/MS, GC-O, AEDA
No
Fungi
Puccinia Punctiformis
no
2-phenylethanol
Mass-Spectra
Compound Details
Synonymous names
Hydroxyethylbenzene
Phenethylalcohol
Benzeneethanol
Benzylcarbinol
Benzylmethanol
betaphenylethyl alcohol
Benzenethanol
Phenylethanol
beta-Fenethylalkohol
Phenethanol
Phenylethyl alcohol
beta-Fenylethanol
beta-Phenylethanol
Phenethyl alcohol
WRMNZCZEMHIOCP-UHFFFAOYSA-N
2-Hydroxyethylbenzene
benzene-ethanol
Benzyl carbinol
beta-Phenylethyl alcohol
Mellol
PEL
Phenyl ethyl alcohol
2-PHENYLETHANOL
.beta.-Hydroxyethylbenzene
2-Phenethanol
2-Phenylethyl alcohol
AC1Q7CJQ
AC1Q7CJR
beta-PEA
2-Phenethyl alcohol
ACMC-1AZIH
b-pea
Phenethyl Alcohol-d5
Phenyl Ethanol(Natural)
.beta.-Fenethylalkohol
.beta.-Fenylethanol
.beta.-Phenylethanol
2-phenyl ethanol
2-PHENYL-ETHANOL
AC1L1LP9
AC1Q1HG6
beta-Fenethylalkohol [Czech]
.beta.-Phenethanol
.beta.-Phenylethyl alcohol
2-PEA
Methanol, benzyl-
Phenethyl alcohol (natural)
Phenylethyl Alcohol, pharmaceutical secondary standard; traceable to USP
Phenylethyl, beta- alcohol
SCHEMBL1838
.beta.-Phenethyl alcohol
2-Phenylethanol, USP
beta-Fenylethanol [Czech]
KSC237A2B
Phenylethyl alcohol (USP)
S992
PHENYLETHYL, B- ALCOHOL
BDBM85807
ML9LGA7468
P0084
W6811
WLN: Q2R
.beta.-PEA
AS00558
CHEMBL448500
DB02192
NE10237
Phenylethyl alcohol, United States Pharmacopeia (USP) Reference Standard
RL04267
1-Phenyl-2-ethanol
2-phenyl-1-ethanol
2-Phenylethan-1-Ol
bmse000659
C05853
D00192
HMS2093H05
HMS2233H06
HMS3374P04
HSDB 5002
UNII-ML9LGA7468
ZINC895934
2-(2-Hydroxyethyl)benzene
2-Phenylethanol, 99%
BC213746
DTXSID9026342
FEMA Number 2858
LS-2335
NSC_6054
NSC406252
NSC759116
OR034298
OR213561
OR262447
OR279817
SBB040879
STL281950
ZB015067
A832606
CHEBI:49000
DSSTox_CID_6342
Ethanol, 2-phenyl-
AC-18484
AK-59815
AN-23631
ANW-13578
Caswell No. 655C
DSSTox_GSID_26342
EBD2219942
KB-59529
Rose oil (Salt/Mix)
SC-46713
STOCK1N-73254
DSSTox_RID_78104
MFCD00002886
ZINC00895934
AI3-00744
CCG-213419
NSC 406252
NSC-406252
NSC-759116
RTR-037232
ST50214476
TR-037232
AKOS000249688
EPA Pesticide Chemical Code 001503
I01-4509
Q-200318
BRN 1905732
FEMA No. 2858
MLS001066349
MLS001336026
SMR000059156
60-12-8
Z234896351
EN300-19347
ETHYL, 2-HYDROXY-1-PHENYL-
Tox21_113544
Tox21_201322
Tox21_303383
F0001-1575
Phenethyl alcohol, >=99%, FCC, FG
.beta.-P.E.A.
CAS_60-12-8
CAS-60-12-8
1321-27-3
MCULE-8439044075
NCGC00166215-01
NCGC00166215-02
NCGC00166215-03
NCGC00166215-05
NCGC00257347-01
NCGC00258874-01
AB00698274_05
EINECS 200-456-2
Pharmakon1600-01505398
2-Phenylethanol, 98% 250g
Phenethyl alcohol, natural, >=99%, FCC, FG
SR-01000763553
Tox21_113544_1
SBI-0206858.P001
2-Phenylethanol, >=99.0% (GC)
MolPort-000-872-041
12472-EP2287158A1
12472-EP2311801A1
12472-EP2316826A1
12472-EP2372017A1
37330-EP2284157A1
37330-EP2311802A1
37330-EP2311803A1
37330-EP2371814A1
47427-EP2295426A1
47427-EP2295427A1
47427-EP2305673A1
47427-EP2308877A1
47427-EP2311834A1
47427-EP2374783A1
66877-EP2270505A1
66877-EP2281823A2
66877-EP2292612A2
66877-EP2295406A1
66877-EP2298731A1
66877-EP2298772A1
66877-EP2308839A1
196135-EP2272972A1
196135-EP2272973A1
196135-EP2277872A1
SR-01000763553-2
4-06-00-03067 (Beilstein Handbook Reference)
0DE4CADC-AB8A-4038-BD6F-EBD009885652
InChI=1/C8H10O/c9-7-6-8-4-2-1-3-5-8/h1-5,9H,6-7H
Microorganism:
Yes
IUPAC name
2-phenylethanol
SMILES
C1=CC=C(C=C1)CCO
Inchi
InChI=1S/C8H10O/c9-7-6-8-4-2-1-3-5-8/h1-5,9H,6-7H2
Formula
C
8
H
1
0
O
PubChem ID
6054
Molweight
122.167
LogP
1.49
Atoms
19
Bonds
19
H-bond Acceptor
1
H-bond Donor
1
Chemical Classification
Benzenoids
Alcohols
Alcohol
mVOC Specific Details
Volatilization
The Henry's Law constant for 2-phenylethanol estimated from its vapor pressure, 0.0868 mm Hg at 25 deg C(1), and water solubility, 16,000 mg/L(2), is 1.5X10-7 atm-cu m/mol(SRC). Using this value for the Henry's Law constant, one can estimate a volatilization half-life of 2-phenylethanol in a model river 1 m deep flowing at 1 m/s with a wind speed of 3 m/s is 46.5 days(3,SRC). 2-Phenylethanol's relatively low Henry's Law constant and vapor pressure suggest that volatilization from moist and dry soil surfaces will be minimal(SRC).
Literature:
(1) Daubert TE, Danner RP; Data Compilation Tables of Properties of Pure Compounds NY, NY: Amer Inst for Phys Prop Data (1989) (2) Valvani SC et al; J Pharm Sci 70: 502-7 (1981) (3) Lyman WJ et al; Handbook of Chemical Property Estimation Methods, NY: McGraw-Hill Chapt 15 (1982)
Soil Adsorption
Using an estimation method based on molecular connectivity indices(1), the Koc for 2-phenylethanol is estimated to be 29(SRC). According to a suggested classification scheme(2), this Koc value suggests that 2-phenylethanol will have very high mobility in soil(SRC).
Literature:
(1) Meylan WM et al; Environ Sci Technol 28: 459-65 (1992) (2) Swann RL et al; Res Rev 85: 23 (1983)
Vapor Pressure
Pressure
Reference
8.68X10-2 mm Hg @ 25 deg C /from experimentally derived coefficients/
Daubert, T.E., R.P. Danner. Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, D.C.: Taylor and Francis, 1989.
MS-Links
MS-MS Spectrum 20855
MS-MS Spectrum 20856
MS-MS Spectrum 20857
MS-MS Spectrum 22407
MS-MS Spectrum 22406
MS-MS Spectrum 22408
1D-NMR-Links
1D NMR Spectrum 3923
1D NMR Spectrum 4202
1D NMR Spectrum 5008
1D NMR Spectrum 5009
Microorganisms emitting the compound
Kingdom
Species
Biological Function
Origin/Habitat
Reference
Bacteria
Staphylococcus Aureus
National collection of type cultures (NCTC) UK
Tait et al., 2014
Bacteria
Staphylococcus Aureus
n/a
Preti et. al., 2009
Fungi
Aspergillus Sp.
Seifert and Kling 1982
Fungi
Chaetomium Globosum
Kikuchi et al. 1983
Fungi
Fusarium Sp.
Takeuchi et al. 2012
Fungi
Hypoxylon Anthochroum
Ulloa-Benitez et al. 2016
Fungi
Lasiodiplodia Theobromae
Matsumoto and Nago 1994
Fungi
Penicillium Spp
Brock and Dickschat 2013
Fungi
Trichoderman Sp.
Stoppacher et al. 2010
Fungi
Tuber Spp
Splivallo et al. 2007
Bacteria
Arctic Bacterium
n/a
Schulz and Dickschat, 2007
Bacteria
Bacillus Cereus B-569
n/a
Blom et al., 2011
Bacteria
Burkholderia Andropogonis LMG 2129
n/a
Blom et al., 2011
Bacteria
Burkholderia Caledonica LMG 19076
n/a
Blom et al., 2011
Bacteria
Burkholderia Caribensis LMG 18531
n/a
Blom et al., 2011
Bacteria
Burkholderia Caryophylli LMG 2155
n/a
Blom et al., 2011
Bacteria
Burkholderia Cepacia LMG 1222
n/a
Blom et al., 2011
Bacteria
Burkholderia Cepacia LMG 1222 358
Rhizosphere
Blom et al., 2011
Bacteria
Burkholderia Fungorum LMG 16225
n/a
Blom et al., 2011
Bacteria
Burkholderia Gladioli LMG 2216
n/a
Blom et al., 2011
Bacteria
Burkholderia Glumae LMG 2196
n/a
Blom et al., 2011
Bacteria
Burkholderia Graminis LMG 18924
n/a
Blom et al., 2011
Bacteria
Burkholderia Hospita LMG 20598
n/a
Blom et al., 2011
Bacteria
Burkholderia Kururiensis LMG 19447
n/a
Blom et al., 2011
Bacteria
Burkholderia Lata LMG 6993
n/a
Blom et al., 2011
Bacteria
Burkholderia Phenazinium LMG 2247
n/a
Blom et al., 2011
Bacteria
Burkholderia Phenoliruptrix LMG 22037
n/a
Blom et al., 2011
Bacteria
Burkholderia Phytofirmans LMG 22487
n/a
Blom et al., 2011
Bacteria
Burkholderia Pyrrocinia LMG 21822
n/a
Blom et al., 2011
Bacteria
Burkholderia Sacchari LMG 19450
n/a
Blom et al., 2011
Bacteria
Burkholderia Sordidicola LMG 22029
n/a
Blom et al., 2011
Bacteria
Burkholderia Terricola LMG 20594
n/a
Blom et al., 2011
Bacteria
Burkholderia Thailandensis LMG 20219
n/a
Blom et al., 2011
Bacteria
Burkholderia Xenovorans LMG 21463
n/a
Blom et al., 2011
Bacteria
Cellulomonas Uda
n/a
Blom et al., 2011
Bacteria
Chondromyces Crocatus Cm C2
n/a
Schulz et al., 2004
Bacteria
Chondromyces Crocatus Cm C5
n/a
Schulz et al., 2004
Bacteria
Citrobacter Freundii
American Type Culture Collection
Robacker and Bartelt 1997
Bacteria
Citrobacter Sp.
n/a
Schulz and Dickschat, 2007
Bacteria
Corynebacterium Accolens V12028
clinical isolate
Lemfack et al. 2016
Bacteria
Corynebacterium Jeikeum V12131
clinical isolate
Lemfack et al. 2016
Bacteria
Corynebacterium Jeikeum V12209
clinical isolate
Lemfack et al. 2016
Bacteria
Corynebacterium Minutissimum ATCC 23348
clinical isolate,trunk of adult female
Lemfack et al. 2016
Bacteria
Corynebacterium Striatum RV2
clinical isolate
Lemfack et al. 2016
Bacteria
Corynebacterium Striatum V6894
clinical isolate
Lemfack et al. 2016
Bacteria
Cytophaga-Flavobacterium-Bacteroides Group Strain ARK 10267
n/a
Dickschat et al., 2005_3
Bacteria
Dinoroseobacter Shibae Strain DFL-27
n/a
Dickschat et al., 2005_4
Bacteria
Enterobacter Agglomerans
Robacker and Lauzon 2002
Bacteria
Enterobacter Spp.
n/a
Schulz and Dickschat, 2007
Bacteria
Escherichia Coli ATCC43895
American Type Culture Collection (ATCC), Rockville, MD or wild strains identified at the University of Kentucky Dept. of Animal Sciences Food Microbiology Laboratory
Elgaali et al. 2002
Bacteria
Escherichia Coli OP50
n/a
Blom et al., 2011
Bacteria
Escherichia Sp.
n/a
Schulz and Dickschat, 2007
Bacteria
Klebsiella Pneumoniae
American Type Culture Collection
Robacker and Bartelt 1997
Bacteria
Klebsiella Sp.
n/a
Schulz and Dickschat, 2007
Bacteria
Lactobacillus Casei NCIB 8010
n/a
Tracey and Britz, 1989
Bacteria
Lactobacillus Plantarum NCIB 6376
n/a
Tracey and Britz, 1989
Bacteria
Lactococcus Lactis DSM 20202
n/a
Tracey and Britz, 1989
Bacteria
Leuconostoc Cremoris DSM 20346
n/a
Tracey and Britz, 1989
Bacteria
Leuconostoc Dextranicum DSM 20484
n/a
Tracey and Britz, 1989
Bacteria
Leuconostoc Mesenteroides DSM 20343
n/a
Tracey and Britz, 1989
Bacteria
Leuconostoc Oenos B66
n/a
Tracey and Britz, 1989
Bacteria
Leuconostoc Oenos 19
n/a
Tracey and Britz, 1989
Bacteria
Leuconostoc Oenos 30
n/a
Tracey and Britz, 1989
Bacteria
Leuconostoc Oenos 36
n/a
Tracey and Britz, 1989
Bacteria
Leuconostoc Oenos 37D
n/a
Tracey and Britz, 1989
Bacteria
Leuconostoc Oenos 7B
n/a
Tracey and Britz, 1989
Bacteria
Leuconostoc Oenos DSM 20252
n/a
Tracey and Britz, 1989
Bacteria
Leuconostoc Oenos DSM 20255
n/a
Tracey and Britz, 1989
Bacteria
Leuconostoc Oenos DSM 20257
n/a
Tracey and Britz, 1989
Bacteria
Leuconostoc Oenos Lc5x
n/a
Tracey and Britz, 1989
Bacteria
Leuconostoc Paramesenteroides DSM 20288
n/a
Tracey and Britz, 1989
Bacteria
Loktanella Sp. Bio-204
n/a
Dickschat et al., 2005_4
Bacteria
Marine Streptomycete (isolate B6007)
n/a
Stritzke et al., 2004
Bacteria
Mycobacterium Bovis
n/a
MCNerney et al., 2016
Bacteria
Myxobacterium Spp.
n/a
Schulz and Dickschat, 2007
Bacteria
Nannocystis Exedens Na EB37
n/a
Dickschat et al., 2007
Bacteria
Nannocystis Exedens Subsp. Cinnabarina Na C29
n/a
Dickschat et al., 2007
Bacteria
Pediococcus Damnosus DSM 20331
n/a
Tracey and Britz, 1989
Bacteria
Pseudomonas Fluorescens WCS 417r
n/a
Blom et al., 2011
Bacteria
Roseobacter Clade
n/a
Schulz and Dickschat, 2007
Bacteria
Salinispora Tropica CNB-440
na
marine sediment
Groenhagen et al., 2016
Bacteria
Serratia Entomophilia A1MO2
n/a
Blom et al., 2011
Bacteria
Serratia Marcescens Db11
n/a
Weise et al., 2014
Bacteria
Serratia Marcescens MG1
n/a
Blom et al., 2011
Bacteria
Serratia Odorifera DSM 4582
n/a
Weise et al., 2014
Bacteria
Serratia Plymuthica 4Rx13
n/a
Weise et al., 2014
Bacteria
Serratia Plymuthica HRO-C48
n/a
Blom et al., 2011
Bacteria
Serratia Plymuthica IC14
n/a
Blom et al., 2011
Bacteria
Serratia Proteamaculans 568
n/a
Weise et al., 2014
Bacteria
Serratia Proteamaculans B5a
n/a
Blom et al., 2011
Bacteria
Staphylococcus Schleiferi DSMZ 4807
clinical isolate
Lemfack et al. 2016
Bacteria
Staphylococcus Schleiferi H34
clinical isolate
Lemfack et al. 2016
Bacteria
Staphylococcus Sciuri ATCC 29061
Southernflying squirrel skin
Lemfack et al. 2016
Bacteria
Staphylococcus Sciuri H4286
clinical isolate
Lemfack et al. 2016
Bacteria
Staphylococcus Sciuri OR
clinical isolate
Lemfack et al. 2016
Bacteria
Staphylococcus Sciuri V405
clinical isolate
Lemfack et al. 2016
Bacteria
Staphylococcus Sciuri Y
clinical isolate
Lemfack et al. 2016
Bacteria
Staphylococcus Xylosus
n/a
Schulz and Dickschat, 2007
Bacteria
Stenotrophomonas Rhizophilla Ep10-p69
n/a
Blom et al., 2011
Bacteria
Stigmatella Aurantiaca DW4/3-1
n/a
Dickschat et al., 2005_5
Bacteria
Stigmatella Aurantiaca Sg A15
n/a
Dickschat et al., 2005_5
Bacteria
Streptomyces Albidoflavus AMI 246
n/a
Schoeller et al., 2002
Bacteria
Streptomyces Antibioticus CBS 659.68
n/a
Schoeller et al., 2002
Bacteria
Streptomyces Diastatochromogenes ETH 18822
n/a
Schoeller et al., 2002
Bacteria
Streptomyces Griseus ATCC 23345
n/a
Schoeller et al., 2002
Bacteria
Streptomyces Griseus IFO 13849
n/a
Schoeller et al., 2002
Bacteria
Streptomyces Hirsutus ATCC 19773
n/a
Schoeller et al., 2002
Bacteria
Streptomyces Hirsutus ETH 1666
n/a
Schoeller et al., 2002
Bacteria
Streptomyces Hygroscopicus ATCC 27438
n/a
Schoeller et al., 2002
Bacteria
Streptomyces Hygroscopicus IFO 13255
n/a
Schoeller et al., 2002
Bacteria
Streptomyces Murinus DSM 40091
n/a
Schoeller et al., 2002
Bacteria
Streptomyces Olivaceus ETH 6445
n/a
Schoeller et al., 2002
Bacteria
Streptomyces Olivaceus ETH 7437
n/a
Schoeller et al., 2002
Bacteria
Streptomyces Sp. GWS-BW-H5.
n/a
Dickschat et al., 2005_2
Bacteria
Streptomyces Spp.
n/a
Schulz and Dickschat, 2007
Bacteria
Streptomyces Spp. AMI 240
n/a
Schoeller et al., 2002
Bacteria
Streptomyces Thermoviolaceus CBS 111.62
n/a
Schoeller et al., 2002
Bacteria
Urkholderia Kururiensis LMG 19447
Rhizosphere
Blom et al., 2011
Bacteria
Xanthomonas Campestris Pv. Vesicatoria 85-10
n/a
Weise et al., 2012
Fungi
Aspergillus Ustus
na
water damaged buildings, Belgium
Polizzi et al., 2012
Fungi
Aureobasidium Pullulans FN868849
apples
Davis et al. 2012
Fungi
Aureobasidium Pullulans FN868851
attracts wasps
isolated from apples (with lepidopteran orchard pests)
Davis et al., 2012
Fungi
Fusarium Sp
Pierce et al. 1991
Fungi
Penicillium Corymbiferum
Pierce et al. 1991
Fungi
Penicillium Polonicum
na
water damaged buildings, Belgium
Polizzi et al., 2012
Fungi
Periconia Britannica
na
water damaged buildings, Belgium
Polizzi et al., 2012
Fungi
Saccharomyces Cerevisiae
grape vine
Becher et al. 2012
Fungi
Saccharomyces Cerevisiae CR1
control citrus black spot disease
fermentation processes
Toffano et al. 2017
Fungi
Scolulariopsis Brevicaulis
Pierce et al. 1991
Fungi
Trichoderma Atroviride
na
water damaged buildings, Belgium
Polizzi et al., 2012
Fungi
Tuber Aestivum
n/a
Fortywoodland of the Basilicata region
Mauriello et al., 2004
Fungi
Tuber Borchii
Inhibit the development of Arabidopsis thaliana and modify its oxidative metabolism
Splivallo et al., 2007
Fungi
Tuber Indicum
Inhibit the development of Arabidopsis thaliana and modify its oxidative metabolism
Splivallo et al., 2007
Fungi
Tuber Melanosporum
Inhibit the development of Arabidopsis thaliana and modify its oxidative metabolism
Splivallo et al., 2007
Fungi
Tuber Mesentericum
n/a
Fortywoodland of the Basilicata region
Mauriello et al., 2004
Fungi
Verticillium Longisporum
collection TU Graz
Rybakova et al. 2017
Bacteria
Branhamella Catatthalis
clinic
Preti., 2009
Bacteria
Stenotrophomonas Maltophilia
clinic
Preti., 2009
Bacteria
Streptococcus Pneumoniae
clinic
Preti., 2009
Fungi
Hansenula Holstii
whole beetles, beetle guts, loblolly pine
Brand et al. 1977
Bacteria
Bacillus Simplex
n/a
Gu et al., 2007
Bacteria
Bacillus Subtilis
n/a
Gu et al., 2007
Bacteria
Bacillus Weihenstephanensis
n/a
Gu et al., 2007
Bacteria
Microbacterium Oxydans
n/a
Gu et al., 2007
Bacteria
Serratia Marcescens
n/a
Gu et al., 2007
Bacteria
Stenotrophomonas Maltophilia
n/a
Gu et al., 2007
Bacteria
Streptomyces Lateritius
n/a
Gu et al., 2007
Bacteria
Pseudomonas Simiae AU
na
rhizosphere of a soybean field in the province of Rajasthan, India
Vaishnav et al., 2016
Bacteria
Staphylococcus Sciuri
na
from the gut flora of pea aphid Acyrthosiphon pisum honeydew
Leroy et al., 2011
Fungi
Phoma Sp.
n/a
Strobel et al., 2014
Fungi
Phomopsis Sp.
na
endophyte of Odontoglossum sp.
Singh et al., 2011
Bacteria
Serratia Plymuthica 3Re4-18
n/a
Kai et al., 2007
Bacteria
Serratia Plymuthica HRO-C48
n/a
Kai et al., 2007
Bacteria
Staphylococcus Epidermidis 2P3-18
n/a
Kai et al., 2007
Bacteria
Stenotrophomonas Rhizophila P69
n/a
Kai et al., 2007
Fungi
Tuber Aestivum
n/a
T. melanosporum was from the cultivated truffle zones in the province and T. aestivum from the natural truffle zones in the same region
Cullere et al., 2010
Fungi
Tuber Melanosporum
n/a
T. melanosporum was from the cultivated truffle zones in the province and T. aestivum from the natural truffle zones in the same region
Cullere et al., 2010
Bacteria
Enterobacter Cloacae
n/a
Arnold and Senter, 1998
Bacteria
Proteus Hauseri JN092591
Nematicidal activity
cow dung
XU et al., 2015
Bacteria
Pseudomonas Aeruginosa
n/a
Arnold and Senter, 1998
Bacteria
Wautersiella Falsenii AM238687
Nematicidal activity
cow dung
XU et al., 2015
Fungi
Phellinus Sp.
n/a
Stotzky and Schenk, 1976
Fungi
Tuber Aestivum
n/a
Agricultural Centre of Castilla and León Community (Monasterio de la Santa Espina, Valladolid, Spain) and Navaleno (Soria, Spain).
Diaz et al., 2003
Fungi
Tuber Melanosporum
n/a
Agricultural Centre of Castilla and León Community (Monasterio de la Santa Espina, Valladolid, Spain) and Navaleno (Soria, Spain).
Diaz et al., 2003
Bacteria
Azospirillum Brasilense Cd
promotion of performance of Chlorella sorokiniana Shih
culture collection DSMZ 1843
Amavizca et al. 2017
Bacteria
Bacillus Pumilus ES4
promotion of performance of Chlorella sorokiniana Shih
Amavizca et al. 2017
Bacteria
Escherichia Coli DH5a
promotion of performance of Chlorella sorokiniana Shih
Amavizca et al. 2017
Fungi
Ampelomyces Sp. F-a-3
na
na
Naznin et al., 2014
Fungi
Ascocoryne Sarcoides NRRL 50072
n/a
Mallette et al. 2012
Fungi
Candida Sake
King George Island, South Shetland Islands, Antarctica
Arrarte et al. 2017
Fungi
Hypoxylon Antochroum Blaci
na
endophytic in Bursera lancifolia
Ulloa-BenÃtez et al., 2016
Fungi
Muscodor Albus CZ-620
n/a
Corcuff et al., 2011
Fungi
Phoma Sp. GS8-3
na
na
Naznin et al., 2014
Fungi
Saccharomyces Cerevisiae Y1001
n/a
Bruce et al., 2004
Fungi
Trichoderma Atroviride
Crutcher et al., 2013
Fungi
Trichoderma Atroviride ATCC 74058
n/a
Stoppacher et al., 2010
Fungi
Trichoderma Reesei
Crutcher et al., 2013
Fungi
Trichoderma Virens
Crutcher et al., 2013
Fungi
Xylaria Sp.
na
Haematoxylon brasiletto, Morelos, Mexico
Sánchez-Ortiz et al., 2016
Method
Kingdom
Species
Growth Medium
Applied Method
Verification
Bacteria
Staphylococcus Aureus
blood/choclate agar
GC-Ms flame photometric detector
no
Bacteria
Staphylococcus Aureus
Blood agar/chocolate blood aga
HS-SPME/GC-MS
Fungi
Aspergillus Sp.
no
Fungi
Chaetomium Globosum
no
Fungi
Fusarium Sp.
no
Fungi
Hypoxylon Anthochroum
no
Fungi
Lasiodiplodia Theobromae
no
Fungi
Penicillium Spp
no
Fungi
Trichoderman Sp.
no
Fungi
Tuber Spp
no
Bacteria
Arctic Bacterium
n/a
n/a
Bacteria
Bacillus Cereus B-569
LB and MR-VP
Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria
Burkholderia Andropogonis LMG 2129
LB and MR-VP
Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria
Burkholderia Caledonica LMG 19076
LB and MR-VP
Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria
Burkholderia Caribensis LMG 18531
LB and MR-VP
Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria
Burkholderia Caryophylli LMG 2155
LB and MR-VP
Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria
Burkholderia Cepacia LMG 1222
MR-VP
Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria
Burkholderia Cepacia LMG 1222 358
MR-VP
Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Yes
Bacteria
Burkholderia Fungorum LMG 16225
MR-VP
Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria
Burkholderia Gladioli LMG 2216
MR-VP
Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria
Burkholderia Glumae LMG 2196
LB and MR-VP
Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria
Burkholderia Graminis LMG 18924
LB and MR-VP
Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria
Burkholderia Hospita LMG 20598
MR-VP
Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria
Burkholderia Kururiensis LMG 19447
LB and MR-VP
Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria
Burkholderia Lata LMG 6993
MR-VP
Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria
Burkholderia Phenazinium LMG 2247
LB and MR-VP
Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria
Burkholderia Phenoliruptrix LMG 22037
LB and MR-VP
Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria
Burkholderia Phytofirmans LMG 22487
LB
Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria
Burkholderia Pyrrocinia LMG 21822
MR-VP
Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria
Burkholderia Sacchari LMG 19450
LB and MR-VP
Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria
Burkholderia Sordidicola LMG 22029
Angle
Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria
Burkholderia Terricola LMG 20594
LB and MR-VP
Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria
Burkholderia Thailandensis LMG 20219
MR-VP
Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria
Burkholderia Xenovorans LMG 21463
MS
Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria
Cellulomonas Uda
LB and MR-VP
Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria
Chondromyces Crocatus Cm C2
n/a
n/a
Bacteria
Chondromyces Crocatus Cm C5
n/a
n/a
Bacteria
Citrobacter Freundii
tryptic soy broth
SPME, GC-MS
yes
Bacteria
Citrobacter Sp.
n/a
n/a
Bacteria
Corynebacterium Accolens V12028
brain heart infusion medium
Porapak / GC/MS
no
Bacteria
Corynebacterium Jeikeum V12131
brain heart infusion medium
Porapak / GC/MS
no
Bacteria
Corynebacterium Jeikeum V12209
brain heart infusion medium
Porapak / GC/MS
no
Bacteria
Corynebacterium Minutissimum ATCC 23348
brain heart infusion medium
Porapak / GC/MS
no
Bacteria
Corynebacterium Striatum RV2
brain heart infusion medium
Porapak / GC/MS
no
Bacteria
Corynebacterium Striatum V6894
brain heart infusion medium
Porapak / GC/MS
no
Bacteria
Cytophaga-Flavobacterium-Bacteroides Group Strain ARK 10267
n/a
n/a
Bacteria
Dinoroseobacter Shibae Strain DFL-27
n/a
n/a
Bacteria
Enterobacter Agglomerans
no
Bacteria
Enterobacter Spp.
n/a
n/a
Bacteria
Escherichia Coli ATCC43895
TS broth
GC-MS Super Q
no
Bacteria
Escherichia Coli OP50
LB and MR-VP
Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria
Escherichia Sp.
n/a
n/a
Bacteria
Klebsiella Pneumoniae
tryptic soy broth
SPME, GC-MS
yes
Bacteria
Klebsiella Sp.
n/a
n/a
Bacteria
Lactobacillus Casei NCIB 8010
n/a
n/a
Bacteria
Lactobacillus Plantarum NCIB 6376
n/a
n/a
Bacteria
Lactococcus Lactis DSM 20202
n/a
n/a
Bacteria
Leuconostoc Cremoris DSM 20346
n/a
n/a
Bacteria
Leuconostoc Dextranicum DSM 20484
n/a
n/a
Bacteria
Leuconostoc Mesenteroides DSM 20343
n/a
n/a
Bacteria
Leuconostoc Oenos B66
n/a
n/a
Bacteria
Leuconostoc Oenos 19
n/a
n/a
Bacteria
Leuconostoc Oenos 30
n/a
n/a
Bacteria
Leuconostoc Oenos 36
n/a
n/a
Bacteria
Leuconostoc Oenos 37D
n/a
n/a
Bacteria
Leuconostoc Oenos 7B
n/a
n/a
Bacteria
Leuconostoc Oenos DSM 20252
n/a
n/a
Bacteria
Leuconostoc Oenos DSM 20255
n/a
n/a
Bacteria
Leuconostoc Oenos DSM 20257
n/a
n/a
Bacteria
Leuconostoc Oenos Lc5x
n/a
n/a
Bacteria
Leuconostoc Paramesenteroides DSM 20288
n/a
n/a
Bacteria
Loktanella Sp. Bio-204
n/a
n/a
Bacteria
Marine Streptomycete (isolate B6007)
n/a
n/a
Bacteria
Mycobacterium Bovis
Loewenstein-Jensen media
Headspace analyze / SIFT-MS and TD-GC-MS.
Bacteria
Myxobacterium Spp.
n/a
n/a
Bacteria
Nannocystis Exedens Na EB37
n/a
n/a
Bacteria
Nannocystis Exedens Subsp. Cinnabarina Na C29
n/a
n/a
Bacteria
Pediococcus Damnosus DSM 20331
n/a
n/a
Bacteria
Pseudomonas Fluorescens WCS 417r
MR-VP
Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria
Roseobacter Clade
n/a
n/a
Bacteria
Salinispora Tropica CNB-440
seawater-based A1
GC/MS
Bacteria
Serratia Entomophilia A1MO2
LB, MR-VP and Angle
Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria
Serratia Marcescens Db11
NBII
Headspace trapping/ GC-MS
Bacteria
Serratia Marcescens MG1
LB, MR-VP and MS
Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria
Serratia Odorifera DSM 4582
NBII
Headspace trapping/ GC-MS
Bacteria
Serratia Plymuthica 4Rx13
NBII
Headspace trapping/ GC-MS
Bacteria
Serratia Plymuthica HRO-C48
MR-VP and MS
Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria
Serratia Plymuthica IC14
LB and MR-VP
Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria
Serratia Proteamaculans 568
NBII
Headspace trapping/ GC-MS
Bacteria
Serratia Proteamaculans B5a
LB, MR-VP and MS
Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria
Staphylococcus Schleiferi DSMZ 4807
brain heart infusion medium
Porapak / GC/MS
no
Bacteria
Staphylococcus Schleiferi H34
brain heart infusion medium
Porapak / GC/MS
no
Bacteria
Staphylococcus Sciuri ATCC 29061
brain heart infusion medium
Porapak / GC/MS
no
Bacteria
Staphylococcus Sciuri H4286
brain heart infusion medium
Porapak / GC/MS
no
Bacteria
Staphylococcus Sciuri OR
brain heart infusion medium
Porapak / GC/MS
no
Bacteria
Staphylococcus Sciuri V405
brain heart infusion medium
Porapak / GC/MS
no
Bacteria
Staphylococcus Sciuri Y
brain heart infusion medium
Porapak / GC/MS
no
Bacteria
Staphylococcus Xylosus
n/a
n/a
Bacteria
Stenotrophomonas Rhizophilla Ep10-p69
LB, MR-VP and Angle
Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria
Stigmatella Aurantiaca DW4/3-1
n/a
n/a
Bacteria
Stigmatella Aurantiaca Sg A15
n/a
n/a
Bacteria
Streptomyces Albidoflavus AMI 246
n/a
n/a
Bacteria
Streptomyces Antibioticus CBS 659.68
n/a
n/a
Bacteria
Streptomyces Diastatochromogenes ETH 18822
n/a
n/a
Bacteria
Streptomyces Griseus ATCC 23345
n/a
n/a
Bacteria
Streptomyces Griseus IFO 13849
n/a
n/a
Bacteria
Streptomyces Hirsutus ATCC 19773
n/a
n/a
Bacteria
Streptomyces Hirsutus ETH 1666
n/a
n/a
Bacteria
Streptomyces Hygroscopicus ATCC 27438
n/a
n/a
Bacteria
Streptomyces Hygroscopicus IFO 13255
n/a
n/a
Bacteria
Streptomyces Murinus DSM 40091
n/a
n/a
Bacteria
Streptomyces Olivaceus ETH 6445
n/a
n/a
Bacteria
Streptomyces Olivaceus ETH 7437
n/a
n/a
Bacteria
Streptomyces Sp. GWS-BW-H5.
n/a
n/a
Bacteria
Streptomyces Spp.
n/a
n/a
Bacteria
Streptomyces Spp. AMI 240
n/a
n/a
Bacteria
Streptomyces Thermoviolaceus CBS 111.62
n/a
n/a
Bacteria
Urkholderia Kururiensis LMG 19447
LB and MR-VP
Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Yes
Bacteria
Xanthomonas Campestris Pv. Vesicatoria 85-10
NBII
Closed airflow-system/GC-MS and PTR-MS
Fungi
Aspergillus Ustus
malt extract agar; potato dextrose agar; water agar; yeast extract agar; Czapek agar
SPME-GC/MS
No
Fungi
Aureobasidium Pullulans FN868849
Sabouraud dextrose agar
GC-MS
yes
Fungi
Aureobasidium Pullulans FN868851
Sabouraud Dextrose Agar
GC/FID
Yes
Fungi
Fusarium Sp
GC-FID
yes
Fungi
Penicillium Corymbiferum
GC-FID
yes
Fungi
Penicillium Polonicum
malt extract agar; potato dextrose agar; water agar; yeast extract agar; Czapek agar
SPME-GC/MS
No
Fungi
Periconia Britannica
malt extract agar; potato dextrose agar; water agar; yeast extract agar; Czapek agar
SPME-GC/MS
No
Fungi
Saccharomyces Cerevisiae
synthetic minimal medium
GC-MS, EI
yes
Fungi
Saccharomyces Cerevisiae CR1
YEPDA
GC/MS
no
Fungi
Scolulariopsis Brevicaulis
GC-FID
yes
Fungi
Trichoderma Atroviride
malt extract agar; potato dextrose agar; water agar; yeast extract agar; Czapek agar
SPME-GC/MS
No
Fungi
Tuber Aestivum
n/a
microextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)
Fungi
Tuber Borchii
n/a
n/a
Fungi
Tuber Indicum
n/a
n/a
Fungi
Tuber Melanosporum
n/a
n/a
Fungi
Tuber Mesentericum
n/a
microextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)
Fungi
Verticillium Longisporum
potato dextrose agar (PDA), Czapek Dox liquid culture
GC-MS / SPME
no
Bacteria
Branhamella Catatthalis
Blood agar/chocolate blood aga
HS-SPME/GC-MS
no
Bacteria
Stenotrophomonas Maltophilia
Blood agar/chocolate blood aga
HS-SPME/GC-MS
no
Bacteria
Streptococcus Pneumoniae
Blood agar/chocolate blood aga
HS-SPME/GC-MS
no
Fungi
Hansenula Holstii
PYG
GC-MS
no
Bacteria
Bacillus Simplex
n/a
n/a
Bacteria
Bacillus Subtilis
n/a
n/a
Bacteria
Bacillus Weihenstephanensis
n/a
n/a
Bacteria
Microbacterium Oxydans
n/a
n/a
Bacteria
Serratia Marcescens
n/a
n/a
Bacteria
Stenotrophomonas Maltophilia
n/a
n/a
Bacteria
Streptomyces Lateritius
n/a
n/a
Bacteria
Pseudomonas Simiae AU
Nutrient broth; King's B agar
GC/MS
No
Bacteria
Staphylococcus Sciuri
877 liquid medium
SPME-GC/MS
Fungi
Phoma Sp.
n/a
Solid phase microextraction (SPME)
Fungi
Phomopsis Sp.
PDA medium
SPME-GC/MS
Yes
Bacteria
Serratia Plymuthica 3Re4-18
n/a
n/a
Bacteria
Serratia Plymuthica HRO-C48
n/a
n/a
Bacteria
Staphylococcus Epidermidis 2P3-18
n/a
n/a
Bacteria
Stenotrophomonas Rhizophila P69
n/a
n/a
Fungi
Tuber Aestivum
n/a
Gas chromatography-olfactometry (GC-O)
Fungi
Tuber Melanosporum
n/a
Gas chromatography-olfactometry (GC-O)
Bacteria
Enterobacter Cloacae
HS-SPME/GC-MS
Bacteria
Proteus Hauseri JN092591
LB liquid
SPME-GC/MS
Bacteria
Pseudomonas Aeruginosa
HS-SPME/GC-MS
Bacteria
Wautersiella Falsenii AM238687
LB liquid
SPME-GC/MS
Fungi
Phellinus Sp.
n/a
n/a
Fungi
Tuber Aestivum
n/a
n/a
Bacteria
Azospirillum Brasilense Cd
TSA
SPME-GC
no
Bacteria
Bacillus Pumilus ES4
TSA
SPME-GC
no
Bacteria
Escherichia Coli DH5a
TSA
SPME-GC
no
Fungi
Ampelomyces Sp. F-a-3
na
SPME-GC/MS
No
Fungi
Ascocoryne Sarcoides NRRL 50072
Minimal medium
PTR-MS and SPME GC-MS
Fungi
Candida Sake
Yeast Nitrogen base with 1% pectin
SPME / GCMS
no
Fungi
Hypoxylon Antochroum Blaci
PDA/WA + 500 mg l^-1 Chloramphenicol
SPME-GC/MS
Yes
Fungi
Muscodor Albus CZ-620
n/a
Headspace sampler/GC-MS
Fungi
Phoma Sp. GS8-3
na
SPME-GC/MS
No
Fungi
Saccharomyces Cerevisiae Y1001
n/a
n/a
Fungi
Trichoderma Atroviride
Potato dextrose agar
HS-SPME/GC-MS
no
Fungi
Trichoderma Atroviride ATCC 74058
Potato dextrose agar
HS-SPME/GC-MS
Fungi
Trichoderma Reesei
Potato dextrose agar
HS-SPME/GC-MS
no
Fungi
Trichoderma Virens
Potato dextrose agar
HS-SPME/GC-MS
no
Fungi
Xylaria Sp.
PDA medium
SPME-GC/MS
Yes
2-ethylhexan-1-ol
Mass-Spectra
Compound Details
Synonymous names
Ethylhexanol
YIWUKEYIRIRTPP-UHFFFAOYSA-N
2-ethylhexylalcohol
2 Ethylhexanol
2-Aethylhexanol
2-Ethylhexanol
AC1L1PEC
2-Ethylhexyl alcohol
Exxal 8N
2-ETHYL HEXANOL
2-ethyl-hexanol
AC1Q2V9L
AC1Q7BK8
2-ethyl hexyl alcohol
Alcohol, 2-ethylhexyl
KSC175S7B
L260
ACMC-1B65F
ACMC-20msz8
CHEMBL31637
NSC9300
SCHEMBL16324
CTK0H5970
E0122
Ethylhexanol, 2-
2-Aethylhexanol [German]
LS-380
2-ethyl 1-hexanol
2-ETHYL-1-HEXANOL
2-Ethylhexan-1-ol
C02498
CCRIS 2292
DSSTox_CID_605
HMS2268N10
HSDB 1118
AK114196
DTXSID5020605
LP121394
NSC 9300
NSC-9300
OR025415
SBB059906
STL453673
CHEBI:16011
2-Ethyl-1-hexanol, analytical standard
ANW-15107
DSSTox_GSID_20605
TRA0052020
xi-2-Ethyl-1-hexanol
2-Ethyl-hexan-1-ol
DSSTox_RID_75686
LMFA05000703
MFCD00004746
AI3-00940
KB-170355
RTR-001032
ST24040552
ST51046173
TR-001032
AKOS000120105
AKOS016843836
W-109057
BRN 1719280
FEMA No. 3151
FT-0612231
FT-0627437
MLS002415694
SMR000112222
1-Hexanol, 2-ethyl-
I14-17807
Tox21_202071
Tox21_300019
WLN: Q1Y4 & 2
104-76-7
3B1-005666
2-Ethyl-1-hexanol, >=99%
MCULE-1768780358
NCGC00091294-01
NCGC00091294-02
NCGC00091294-03
NCGC00254215-01
NCGC00259620-01
Alcohols, C7-9-branched, C8-rich
CAS-104-76-7
EINECS 203-234-3
EINECS 295-250-2
2-Ethylhexan-1-ol, United States Pharmacopeia (USP) Reference Standard
91994-92-2
111675-57-1
128821-84-1
Alcohols, C7-9-iso-,C8-rich
2-Ethyl-1-hexanol, >=99.6%
MolPort-001-787-201
2-Ethyl-1-hexanol, >=99%, FG
33017-EP2305033A1
33017-EP2311815A1
33017-EP2371805A1
33017-EP2377844A2
2-Ethyl-1-hexanol, 99% 500ml
2-Ethyl-1-hexanol, SAJ first grade, >=99.0%
1-Hexanol, 2-ethyl-, (S)-
4-01-00-01783 (Beilstein Handbook Reference)
1070-10-6 (titanium(4+) salt)
2-Ethyl-1-hexanol, puriss., >=99.0% (GC)
InChI=1/C8H18O/c1-3-5-6-8(4-2)7-9/h8-9H,3-7H2,1-2H
Microorganism:
Yes
IUPAC name
2-ethylhexan-1-ol
SMILES
CCCCC(CC)CO
Inchi
InChI=1S/C8H18O/c1-3-5-6-8(4-2)7-9/h8-9H,3-7H2,1-2H3
Formula
C
8
H
1
8
O
PubChem ID
7720
Molweight
130.231
LogP
2.5
Atoms
27
Bonds
26
H-bond Acceptor
1
H-bond Donor
1
Chemical Classification
Alcohols
mVOC Specific Details
Volatilization
The Henry's Law constant for 2-ethylhexanol is estimated as 2.6X10-5 atm-cu m/mole(SRC) derived from its vapor pressure, 0.136 mm Hg(1), and water solubility, 880 mg/L(2). This Henry's Law constant indicates that 2-ethylhexanol 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 41 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 16 days(SRC). 2-Ethylhexanol's estimated Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). 2-Ethylhexanol is not expected to volatilize from dry soil surfaces(SRC) based upon its vapor pressure(1).
Literature:
(1) Daubert TE, Danner RP; Data Compilation Tables of Properties of Pure Compounds. New York, NY: Amer Inst for Phys Prop Data (1989) (2) Amidon GL et al; J Pharm Sci 63: 1858-66 (1974) (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
Using a structure estimation method based on molecular connectivity indices(1), the Koc of 2-ethylhexanol can be estimated to be 35(SRC). According to a classification scheme(2), this estimated Koc value suggests that 2-ethylhexanol 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 Feb 5, 2014: http://www.epa.gov/oppt/exposure/pubs/episuitedl.htm (2) Swann RL et al; Res Rev 85: 17-28 (1983)
Vapor Pressure
Pressure
Reference
0.136 mm Hg at 25 deg C
Daubert TE, Danner RP; Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, DC: Taylor and Francis, 1985
MS-Links
MS-MS Spectrum 45283
MS-MS Spectrum 45284
MS-MS Spectrum 166698
MS-MS Spectrum 166700
MS-MS Spectrum 166699
MS-MS Spectrum 45282
1D-NMR-Links
1D NMR Spectrum 4028
1D NMR Spectrum 3770
Microorganisms emitting the compound
Kingdom
Species
Biological Function
Origin/Habitat
Reference
Bacteria
Carnobacterium Divergens 9P
n/a
Ercolini et al., 2009
Bacteria
Carnobacterium Maltaromaticum
n/a
Ercolini et al., 2009
Bacteria
Pseudomonas Aurantiaca
n/a
Fernando et al., 2005
Bacteria
Pseudomonas Chlororaphis
n/a
Fernando et al., 2005
Bacteria
Pseudomonas Corrugate
n/a
Fernando et al., 2005
Bacteria
Pseudomonas Fluorescens
n/a
Fernando et al., 2005
Bacteria
Serratia Spp. B2675
n/a
Bruce et al., 2004
Bacteria
Serratia Spp. B675
n/a
Bruce et al., 2004
Fungi
Aspergillus Versicolor
Schleibinger et al.,2005
Fungi
Chaetomium Globosum
Schleibinger et al.,2005
Fungi
Eurotium Amstelodami
Schleibinger et al.,2005
Fungi
Fusarium Graminearum 15AcDON
n/a
Busko et al., 2014
Fungi
Fusarium Graminearum 15AcDON 1001ta
n/a
Busko et al., 2014
Fungi
Fusarium Graminearum 15AcDON ZFR 29
n/a
Busko et al., 2014
Fungi
Fusarium Graminearum 15AcDON_4
n/a
Busko et al., 2014
Fungi
Fusarium Graminearum 15AcDON_5
n/a
Busko et al., 2014
Fungi
Fusarium Graminearum 15AcDON_6
n/a
Busko et al., 2014
Fungi
Fusarium Graminearum 15AcDON_7
n/a
Busko et al., 2014
Fungi
Fusarium Graminearum 15AcDON_8
n/a
Busko et al., 2014
Fungi
Fusarium Graminearum 15AcDON_9
n/a
Busko et al., 2014
Fungi
Fusarium Graminearum 3AcDON 1002t
n/a
Busko et al., 2014
Fungi
Fusarium Graminearum 3AcDON 11791
n/a
Busko et al., 2014
Fungi
Fusarium Graminearum 3AcDON 1509
n/a
Busko et al., 2014
Fungi
Fusarium Graminearum 3AcDON 8046
n/a
Busko et al., 2014
Fungi
Fusarium Graminearum 3AcDON NRRL38369
n/a
Busko et al., 2014
Fungi
Fusarium Graminearum 3AcDON NRRL6394
n/a
Busko et al., 2014
Fungi
Fusarium Graminearum 3AcDON ZFR 15
n/a
Busko et al., 2014
Fungi
Fusarium Graminearum 3AcDON ZFR 37
n/a
Busko et al., 2014
Fungi
Fusarium Graminearum 3AcDON ZFR 51
n/a
Busko et al., 2014
Fungi
Fusarium Graminearum NIV
n/a
Busko et al., 2014
Fungi
Fusarium Graminearum NIV 357
n/a
Busko et al., 2014
Fungi
Fusarium Graminearum NIV ZFR 119
n/a
Busko et al., 2014
Fungi
Fusarium Graminearum NIV ZFR 23
n/a
Busko et al., 2014
Fungi
Fusarium Graminearum NIV ZFR 48
n/a
Busko et al., 2014
Fungi
Fusarium Graminearum NIV_5
n/a
Busko et al., 2014
Fungi
Fusarium Graminearum NIV_6
n/a
Busko et al., 2014
Fungi
Fusarium Graminearum NIV_7
n/a
Busko et al., 2014
Fungi
Fusarium Graminearum NIV_8
n/a
Busko et al., 2014
Fungi
Penicillium Brevicompactum
Schleibinger et al.,2005
Fungi
Pleurotus Cystidiosus
na
na
Usami et al., 2014
Fungi
Pleurotus Eryngii Var. Tuoliensis
na
na
Usami et al., 2014
Fungi
Rhizoctonia Solani AG2-2 IIIB
collection of the Sugar Beet Research Institute, Bergen op Zoom, The Netherlands
Cordovez et al. 2017
Fungi
Saccharomyces Cerevisiae Y1001
n/a
Bruce et al., 2004
Fungi
Tuber Aestivum
n/a
Agricultural Centre of Castilla and León Community (Monasterio de la Santa Espina, Valladolid, Spain) and Navaleno (Soria, Spain).
Diaz et al., 2003
Fungi
Tuber Borchii
n/a
Splivallo et al., 2007
Fungi
Tuber Melanosporum
n/a
Agricultural Centre of Castilla and León Community (Monasterio de la Santa Espina, Valladolid, Spain) and Navaleno (Soria, Spain).
Diaz et al., 2003
Bacteria
Azospirillum Brasilense Cd
promotion of performance of Chlorella sorokiniana Shih
culture collection DSMZ 1843
Amavizca et al. 2017
Bacteria
Bacillus Pumilus ES4
promotion of performance of Chlorella sorokiniana Shih
Amavizca et al. 2017
Bacteria
Citrobacter Freundii
American Type Culture Collection
Robacker and Bartelt 1997
Bacteria
Escherichia Coli DH5a
promotion of performance of Chlorella sorokiniana Shih
Amavizca et al. 2017
Bacteria
Klebsiella Pneumoniae
American Type Culture Collection
Robacker and Bartelt 1997
Fungi
Aspergillus Versicolor Tiraboschi
na
damp indoor environments, food products
Sunesson et al., 1995
Method
Kingdom
Species
Growth Medium
Applied Method
Verification
Bacteria
Carnobacterium Divergens 9P
n/a
n/a
Bacteria
Carnobacterium Maltaromaticum
n/a
n/a
Bacteria
Pseudomonas Aurantiaca
n/a
n/a
Bacteria
Pseudomonas Chlororaphis
n/a
n/a
Bacteria
Pseudomonas Corrugate
n/a
n/a
Bacteria
Pseudomonas Fluorescens
n/a
n/a
Bacteria
Serratia Spp. B2675
n/a
n/a
Bacteria
Serratia Spp. B675
n/a
n/a
Fungi
Aspergillus Versicolor
ingrain wallpaper
GC/MS-SIM
Yes
Fungi
Chaetomium Globosum
ingrain wallpaper
GC/MS-SIM
Yes
Fungi
Eurotium Amstelodami
ingrain wallpaper
GC/MS-SIM
Yes
Fungi
Fusarium Graminearum 15AcDON
yeast extract sucrose agar
SPME/GC-MS
Fungi
Fusarium Graminearum 15AcDON 1001ta
yeast extract sucrose agar
SPME/GC-MS
Fungi
Fusarium Graminearum 15AcDON ZFR 29
yeast extract sucrose agar
SPME/GC-MS
Fungi
Fusarium Graminearum 15AcDON_4
yeast extract sucrose agar
SPME/GC-MS
Fungi
Fusarium Graminearum 15AcDON_5
yeast extract sucrose agar
SPME/GC-MS
Fungi
Fusarium Graminearum 15AcDON_6
yeast extract sucrose agar
SPME/GC-MS
Fungi
Fusarium Graminearum 15AcDON_7
yeast extract sucrose agar
SPME/GC-MS
Fungi
Fusarium Graminearum 15AcDON_8
yeast extract sucrose agar
SPME/GC-MS
Fungi
Fusarium Graminearum 15AcDON_9
yeast extract sucrose agar
SPME/GC-MS
Fungi
Fusarium Graminearum 3AcDON 1002t
yeast extract sucrose agar
SPME/GC-MS
Fungi
Fusarium Graminearum 3AcDON 11791
yeast extract sucrose agar
SPME/GC-MS
Fungi
Fusarium Graminearum 3AcDON 1509
yeast extract sucrose agar
SPME/GC-MS
Fungi
Fusarium Graminearum 3AcDON 8046
yeast extract sucrose agar
SPME/GC-MS
Fungi
Fusarium Graminearum 3AcDON NRRL38369
yeast extract sucrose agar
SPME/GC-MS
Fungi
Fusarium Graminearum 3AcDON NRRL6394
yeast extract sucrose agar
SPME/GC-MS
Fungi
Fusarium Graminearum 3AcDON ZFR 15
yeast extract sucrose agar
SPME/GC-MS
Fungi
Fusarium Graminearum 3AcDON ZFR 37
yeast extract sucrose agar
SPME/GC-MS
Fungi
Fusarium Graminearum 3AcDON ZFR 51
yeast extract sucrose agar
SPME/GC-MS
Fungi
Fusarium Graminearum NIV
yeast extract sucrose agar
SPME/GC-MS
Fungi
Fusarium Graminearum NIV 357
yeast extract sucrose agar
SPME/GC-MS
Fungi
Fusarium Graminearum NIV ZFR 119
yeast extract sucrose agar
SPME/GC-MS
Fungi
Fusarium Graminearum NIV ZFR 23
yeast extract sucrose agar
SPME/GC-MS
Fungi
Fusarium Graminearum NIV ZFR 48
yeast extract sucrose agar
SPME/GC-MS
Fungi
Fusarium Graminearum NIV_5
yeast extract sucrose agar
SPME/GC-MS
Fungi
Fusarium Graminearum NIV_6
yeast extract sucrose agar
SPME/GC-MS
Fungi
Fusarium Graminearum NIV_7
yeast extract sucrose agar
SPME/GC-MS
Fungi
Fusarium Graminearum NIV_8
yeast extract sucrose agar
SPME/GC-MS
Fungi
Penicillium Brevicompactum
ingrain wallpaper
GC/MS-SIM
Yes
Fungi
Pleurotus Cystidiosus
na
GC/MS, GC-O, AEDA
No
Fungi
Pleurotus Eryngii Var. Tuoliensis
na
GC/MS, GC-O, AEDA
No
Fungi
Rhizoctonia Solani AG2-2 IIIB
Potato Dextrose Agar9
Tenax TA / TDGC-MS
no
Fungi
Saccharomyces Cerevisiae Y1001
n/a
n/a
Fungi
Tuber Aestivum
n/a
n/a
Fungi
Tuber Borchii
n/a
n/a
Fungi
Tuber Melanosporum
n/a
n/a
Bacteria
Azospirillum Brasilense Cd
TSA
SPME-GC
no
Bacteria
Bacillus Pumilus ES4
TSA
SPME-GC
no
Bacteria
Citrobacter Freundii
tryptic soy broth
SPME, GC-MS
yes
Bacteria
Escherichia Coli DH5a
TSA
SPME-GC
no
Bacteria
Klebsiella Pneumoniae
tryptic soy broth
SPME, GC-MS
yes
Fungi
Aspergillus Versicolor Tiraboschi
MEA
GC/MS
Ethyl Octanoate
Mass-Spectra
Compound Details
Synonymous names
Ethylcaprylate
YYZUSRORWSJGET-UHFFFAOYSA-N
Ethyl caprylate
ETHYL OCTANOATE
Caprylic acid ethylester
Ethyl octoate
Ethyl octylate
Ethyl octanoate, analytical reference material
octanoic acid ethyl
Caprylic acid ethyl ester
Ethyl n-octanoate
octanoic acid ethyl ester
AC1L1PKR
SCHEMBL454
Ethyl ester of octanoic acid
octanoic acid ethyl ester;
Octanoic acid, ethyl ester
n-Octanoic Acid Ethyl Ester
n-Caprylic acid ethyl ester
Ethyl octanoate (natural)
KSC175O5J
NSC8898
CTK0H5754
O0030
NE10664
ACMC-2098ja
C12292
WLN: 7VO2
81C5MOP582
LP001581
Jsp000577
LS-2744
NSC 8898
NSC-8898
DTXSID8051542
SBB061059
UNII-81C5MOP582
ZINC1648316
A801420
CHEBI:87426
DSSTox_GSID_51542
EBD2205436
ANW-15332
AN-22425
TRA0002297
MFCD00009552
LMFA07010447
DSSTox_CID_30094
TR-001246
ST51047128
RTR-001246
DB-040685
AI3-01977
AKOS000120258
J-001572
I14-2586
FT-0631592
BRN 1754470
FEMA No. 2449
Z794499482
Ethyl octanoate, ReagentPlus(R), >=99%
Tox21_303730
106-32-1
Ethyl octanoate, >=98%, FCC, FG
MCULE-2970505348
NCGC00357039-01
Ethyl caprylate, 99% 100g
Ethyl octanoate, Vetec(TM) reagent grade, 98%
CAS-106-32-1
EINECS 203-385-5
Ethyl octanoate, natural, >=98%, FCC, FG
MolPort-003-925-938
WE(2:0/8:0)
Microorganism:
Yes
IUPAC name
ethyl octanoate
SMILES
CCCCCCCC(=O)OCC
Inchi
InChI=1S/C10H20O2/c1-3-5-6-7-8-9-10(11)12-4-2/h3-9H2,1-2H3
Formula
C
1
0
H
2
0
O
2
PubChem ID
7799
Molweight
172.268
LogP
3.2
Atoms
32
Bonds
31
H-bond Acceptor
1
H-bond Donor
0
Chemical Classification
Esters
mVOC Specific Details
MS-Links
MS-MS Spectrum 60081
MS-MS Spectrum 60082
MS-MS Spectrum 116347
MS-MS Spectrum 116348
MS-MS Spectrum 60083
MS-MS Spectrum 116346
1D-NMR-Links
1D NMR Spectrum 4544
1D NMR Spectrum 4426
Microorganisms emitting the compound
Kingdom
Species
Biological Function
Origin/Habitat
Reference
Bacteria
Azospirillum Brasilense Cd
promotion of performance of Chlorella sorokiniana Shih
culture collection DSMZ 1843
Amavizca et al. 2017
Bacteria
Bacillus Pumilus ES4
promotion of performance of Chlorella sorokiniana Shih
Amavizca et al. 2017
Bacteria
Escherichia Coli DH5a
promotion of performance of Chlorella sorokiniana Shih
Amavizca et al. 2017
Bacteria
Carnobacterium Divergens 9P
n/a
Ercolini et al., 2009
Bacteria
Escherichia Coli ATCC15547
American Type Culture Collection (ATCC), Rockville, MD or wild strains identified at the University of Kentucky Dept. of Animal Sciences Food Microbiology Laboratory
Elgaali et al. 2002
Bacteria
Escherichia Sp.
n/a
Schulz and Dickschat, 2007
Bacteria
Lactobacillus Fermentum LSL 205
na
na
PogaÄić et al., 2016
Bacteria
Serratia Proteamaculans 42M
n/a
Ercolini et al., 2009
Fungi
Saccharomyces Cerevisiae
grape vine
Becher et al. 2012
Fungi
Saccharomyces Cerevisiae CR1
control citrus black spot disease
fermentation processes
Toffano et al. 2017
Method
Kingdom
Species
Growth Medium
Applied Method
Verification
Bacteria
Azospirillum Brasilense Cd
TSA
SPME-GC
no
Bacteria
Bacillus Pumilus ES4
TSA
SPME-GC
no
Bacteria
Escherichia Coli DH5a
TSA
SPME-GC
no
Bacteria
Carnobacterium Divergens 9P
n/a
n/a
Bacteria
Escherichia Coli ATCC15547
TS broth
GC-MS Super Q
no
Bacteria
Escherichia Sp.
n/a
n/a
Bacteria
Lactobacillus Fermentum LSL 205
curd-based broth medium
GC/MS
Yes
Bacteria
Serratia Proteamaculans 42M
n/a
n/a
Fungi
Saccharomyces Cerevisiae
synthetic minimal medium
GC-MS, EI
yes
Fungi
Saccharomyces Cerevisiae CR1
YEPDA
GC/MS
no
1,4-xylene
Mass-Spectra
Compound Details
Synonymous names
paraxylene
Scintillar
p-Dimethylbenzene
URLKBWYHVLBVBO-UHFFFAOYSA-N
Chromar
Dimethylbenzene,coking by-products
p-Methyltoluene
Solvent xylene
Para-Xylene
PXY
4-Methyltoluene
p-Xylenes
AC1L1PLL
AC1Q2QRE
P-XYLENE
p-Xylol
ACMC-1BROJ
Xylene,coking b
4-Xylene
p-Xylene, analytical standard
ScintiLene Cocktail
1,4-Dimethylbenzene
1,4-Dimethylbenzol
187l
KSC175S8L
Xylene, p-isomer
CHEMBL31561
6WAC1O477V
Benzene, p-dimethyl-
CCRIS 910
CTK0H5985
HSDB 136
S0649
1,4-dimethyl benzene
1,4-Xylene
AS00254
BENZENE,1,4-DIMETHYL
LS-397
NSC72419
RL01514
RP18866
Xylene, p-
A18069
bmse000834
C06756
LTBB002309
p-Xylene-13C8
p-Xylene, pharmaceutical secondary standard; traceable to USP
UNII-6WAC1O477V
ZINC968254
DTXSID2021868
OR000302
OR198617
OR198618
OR245569
OR271024
STL264212
ZB015532
CHEBI:27417
DSSTox_CID_1868
p-XYLENE- D10
AN-22433
ANW-15345
CJ-04643
DSSTox_GSID_21868
LABOTEST-BB LTBB002309
METHYL,(4-METHYLPHENYL)-
NSC 72419
NSC-72419
SC-65191
SC-79143
TRA0007876
Aromatic hydrocarbons, C8, o-xylene-lean
BDBM50008567
DSSTox_RID_76374
MFCD00008556
WLN: 1R D1
ZINC00968254
AI3-52255
p-Xylene, anhydrous, >=99%
TC-104090
TR-001252
AKOS000121124
I01-9720
J-001588
J-524068
1,4-Dimethylcyclohexane, mixture of cis and trans
Benzene, 1,4-dimethyl-
FT-0689271
p-Xylene, for synthesis, 99%
Tox21_201113
106-42-3
F0001-0120
p-Xylene, for HPLC, >=99%
Benzene, 1,4-dimethyl-, oxidized
MCULE-3769448716
NCGC00091661-01
NCGC00091661-02
NCGC00258665-01
p-Xylene, ReagentPlus(R), 99%
CAS-106-42-3
EINECS 203-396-5
68411-39-2
68650-36-2
p-Xylene, 99% 100ml
p-Xylene, SAJ special grade, >=99.0%
MolPort-001-783-900
p-Xylene, SAJ first grade, >=99.0%
p-Xylene [UN1307] [Flammable liquid]
28306-EP2270003A1
28306-EP2277867A2
28306-EP2280003A2
28306-EP2289896A1
28306-EP2301918A1
28306-EP2305825A1
28306-EP2309584A1
28306-EP2314577A1
28306-EP2380568A1
p-Xylene [UN1307] [Flammable liquid]
p-Xylene, purum, >=98.0% (GC)
p-Xylene, puriss. p.a., >=99.0% (GC)
InChI=1/C8H10/c1-7-3-5-8(2)6-4-7/h3-6H,1-2H
Microorganism:
Yes
IUPAC name
1,4-xylene
SMILES
CC1=CC=C(C=C1)C
Inchi
InChI=1S/C8H10/c1-7-3-5-8(2)6-4-7/h3-6H,1-2H3
Formula
C
6
H
4
(CH
3
)
2
PubChem ID
7809
Molweight
106.168
LogP
3
Atoms
18
Bonds
18
H-bond Acceptor
0
H-bond Donor
0
Chemical Classification
Benzenoids
alkylbenzenes
mVOC Specific Details
Volatilization
The Henry's Law constant for 4-xylene is measured as 6.90X10-3 atm-cu m/mole(1). This Henry's Law constant indicates that 4-xylene is expected to volatilize rapidly from water surfaces(2). Based on this Henry's Law constant, the volatilization half-life from a model river (1 m deep, flowing 1 m/sec, wind velocity of 3 m/sec)(2) is estimated as 3.1 hours(SRC). The volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec)(2) is estimated as 4.1 days(SRC). 4-Xylene's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). 4-Xylene is expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 8.84 mm Hg(3).
Literature:
(1) Foster P et al; Fresen Environ Bull 3: 318-323 (1994) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (3) Chao J et al; J Phys Chem Ref Data 12: 1033-63 (1983)
Soil Adsorption
Koc values of 246 and 540 have been measured for 4-xylene in silt and sandy loam soils respectively(1). A Koc value of 204 was measured for 4-xylene using sandy aquifer materials(2). A median experimental Koc value of 295 has also been reported(3). According to a classification scheme(4), these Koc values suggest that 4-xylene is expected to have moderate to low mobility in soil. A soil leaching column study estimated a 4-xylene Koc of 331 using a chromatographic methodology(5). Another soil column leaching study estimated a Koc range of 118-298 based on HPLC measurement(6).
Literature:
(1) Walton BT et al; J Environ Qual 21: 552-558 (1992) (2) Abdul AS et al; Hazard Waste & Hazard Mater 4: 211-22 (1987) (3) Schuurmann G et al; Environ Sci Technol 40: 7005-7011 (Supporting information) (2006) (4) Swann RL et al; Res Rev 85: 17-28 (1983) (5) Xu F et al; J Environ Qual 30: 1618-1623 (2001) (6) ECHA; Search for Chemicals. p-Xylene (CAS 106-42-3) Registered Substances Dossier. European Chemical Agency; Available from, as of June 27, 2016: http://echa.europa.eu/
Vapor Pressure
Pressure
Reference
8.84 mm Hg at 25 deg C
Chao J et al; J Phys Chem Ref Data 12: 1033-66 (1983)
MS-Links
MS-MS Spectrum 118341
MS-MS Spectrum 61751
MS-MS Spectrum 118343
MS-MS Spectrum 118342
MS-MS Spectrum 61750
MS-MS Spectrum 61749
1D-NMR-Links
1D NMR Spectrum 2088 - JEOL 300 MHz 1H NMR
1D NMR Spectrum 2782 - Varian 25.16 MHz 13C NMR
Microorganisms emitting the compound
Kingdom
Species
Biological Function
Origin/Habitat
Reference
Fungi
Tuber Aestivum
n/a
Agricultural Centre of Castilla and León Community (Monasterio de la Santa Espina, Valladolid, Spain) and Navaleno (Soria, Spain).
Diaz et al., 2003
Bacteria
Azospirillum Brasilense Cd
promotion of performance of Chlorella sorokiniana Shih
culture collection DSMZ 1843
Amavizca et al. 2017
Bacteria
Bacillus Pumilus ES4
promotion of performance of Chlorella sorokiniana Shih
Amavizca et al. 2017
Bacteria
Escherichia Coli DH5a
promotion of performance of Chlorella sorokiniana Shih
Amavizca et al. 2017
Bacteria
Burkholderia Tropica MTo431
n/a
Tenorio-Salgado et al., 2013
Fungi
Fusarium Graminearum 15AcDON
n/a
Busko et al., 2014
Fungi
Fusarium Graminearum 15AcDON 1001ta
n/a
Busko et al., 2014
Fungi
Fusarium Graminearum 15AcDON ZFR 29
n/a
Busko et al., 2014
Fungi
Fusarium Graminearum 15AcDON_4
n/a
Busko et al., 2014
Fungi
Fusarium Graminearum 15AcDON_5
n/a
Busko et al., 2014
Fungi
Fusarium Graminearum 15AcDON_6
n/a
Busko et al., 2014
Fungi
Fusarium Graminearum 15AcDON_7
n/a
Busko et al., 2014
Fungi
Fusarium Graminearum 15AcDON_8
n/a
Busko et al., 2014
Fungi
Fusarium Graminearum 15AcDON_9
n/a
Busko et al., 2014
Fungi
Fusarium Graminearum 3AcDON 1002t
n/a
Busko et al., 2014
Fungi
Fusarium Graminearum 3AcDON 11791
n/a
Busko et al., 2014
Fungi
Fusarium Graminearum 3AcDON 1509
n/a
Busko et al., 2014
Fungi
Fusarium Graminearum 3AcDON 8046
n/a
Busko et al., 2014
Fungi
Fusarium Graminearum 3AcDON NRRL38369
n/a
Busko et al., 2014
Fungi
Fusarium Graminearum 3AcDON NRRL6394
n/a
Busko et al., 2014
Fungi
Fusarium Graminearum 3AcDON ZFR 15
n/a
Busko et al., 2014
Fungi
Fusarium Graminearum 3AcDON ZFR 37
n/a
Busko et al., 2014
Fungi
Fusarium Graminearum 3AcDON ZFR 51
n/a
Busko et al., 2014
Fungi
Fusarium Graminearum NIV
n/a
Busko et al., 2014
Fungi
Fusarium Graminearum NIV ZFR 119
n/a
Busko et al., 2014
Fungi
Fusarium Graminearum NIV ZFR 23
n/a
Busko et al., 2014
Fungi
Fusarium Graminearum NIV ZFR 48
n/a
Busko et al., 2014
Fungi
Fusarium Graminearum NIV_5
n/a
Busko et al., 2014
Fungi
Fusarium Graminearum NIV_6
n/a
Busko et al., 2014
Fungi
Fusarium Graminearum NIV_7
n/a
Busko et al., 2014
Fungi
Fusarium Graminearum NIV_8
n/a
Busko et al., 2014
Fungi
Fusarium Graminearum NIV_9
n/a
Busko et al., 2014
Fungi
Paecilomyces Variotii Bain
na
compost, soils, food products
Sunesson et al., 1995
Fungi
Trichodema Pseudokoningii
n/a
Wheatley et al., 1997
Bacteria
Carnobacterium Divergens 9P
n/a
Ercolini et al., 2009
Bacteria
Pseudomonas Fragi 25P
n/a
Ercolini et al., 2009
Bacteria
Serratia Proteamaculans 42M
n/a
Ercolini et al., 2009
Method
Kingdom
Species
Growth Medium
Applied Method
Verification
Fungi
Tuber Aestivum
n/a
Headspace solid-phase microextraction (HS-SPME) combined with GC-MS
Bacteria
Azospirillum Brasilense Cd
TSA
SPME-GC
no
Bacteria
Bacillus Pumilus ES4
TSA
SPME-GC
no
Bacteria
Escherichia Coli DH5a
TSA
SPME-GC
no
Bacteria
Burkholderia Tropica MTo431
Potato dextrose agar
Headspace trapping/ GC-MS
Fungi
Fusarium Graminearum 15AcDON
yeast extract sucrose agar
SPME/GC-MS
Fungi
Fusarium Graminearum 15AcDON 1001ta
yeast extract sucrose agar
SPME/GC-MS
Fungi
Fusarium Graminearum 15AcDON ZFR 29
yeast extract sucrose agar
SPME/GC-MS
Fungi
Fusarium Graminearum 15AcDON_4
yeast extract sucrose agar
SPME/GC-MS
Fungi
Fusarium Graminearum 15AcDON_5
yeast extract sucrose agar
SPME/GC-MS
Fungi
Fusarium Graminearum 15AcDON_6
yeast extract sucrose agar
SPME/GC-MS
Fungi
Fusarium Graminearum 15AcDON_7
yeast extract sucrose agar
SPME/GC-MS
Fungi
Fusarium Graminearum 15AcDON_8
yeast extract sucrose agar
SPME/GC-MS
Fungi
Fusarium Graminearum 15AcDON_9
yeast extract sucrose agar
SPME/GC-MS
Fungi
Fusarium Graminearum 3AcDON 1002t
yeast extract sucrose agar
SPME/GC-MS
Fungi
Fusarium Graminearum 3AcDON 11791
yeast extract sucrose agar
SPME/GC-MS
Fungi
Fusarium Graminearum 3AcDON 1509
yeast extract sucrose agar
SPME/GC-MS
Fungi
Fusarium Graminearum 3AcDON 8046
yeast extract sucrose agar
SPME/GC-MS
Fungi
Fusarium Graminearum 3AcDON NRRL38369
yeast extract sucrose agar
SPME/GC-MS
Fungi
Fusarium Graminearum 3AcDON NRRL6394
yeast extract sucrose agar
SPME/GC-MS
Fungi
Fusarium Graminearum 3AcDON ZFR 15
yeast extract sucrose agar
SPME/GC-MS
Fungi
Fusarium Graminearum 3AcDON ZFR 37
yeast extract sucrose agar
SPME/GC-MS
Fungi
Fusarium Graminearum 3AcDON ZFR 51
yeast extract sucrose agar
SPME/GC-MS
Fungi
Fusarium Graminearum NIV
yeast extract sucrose agar
SPME/GC-MS
Fungi
Fusarium Graminearum NIV ZFR 119
yeast extract sucrose agar
SPME/GC-MS
Fungi
Fusarium Graminearum NIV ZFR 23
yeast extract sucrose agar
SPME/GC-MS
Fungi
Fusarium Graminearum NIV ZFR 48
yeast extract sucrose agar
SPME/GC-MS
Fungi
Fusarium Graminearum NIV_5
yeast extract sucrose agar
SPME/GC-MS
Fungi
Fusarium Graminearum NIV_6
yeast extract sucrose agar
SPME/GC-MS
Fungi
Fusarium Graminearum NIV_7
yeast extract sucrose agar
SPME/GC-MS
Fungi
Fusarium Graminearum NIV_8
yeast extract sucrose agar
SPME/GC-MS
Fungi
Fusarium Graminearum NIV_9
yeast extract sucrose agar
SPME/GC-MS
Fungi
Paecilomyces Variotii Bain
DG18,MEA
GC/MS
Fungi
Trichodema Pseudokoningii
Malt extract
GC/MS
Bacteria
Carnobacterium Divergens 9P
n/a
n/a
Bacteria
Pseudomonas Fragi 25P
n/a
n/a
Bacteria
Serratia Proteamaculans 42M
n/a
n/a
Nonanoic Acid
Mass-Spectra
Compound Details
Synonymous names
Pelargonsaeure
NoEthaCoEa
Nonansaeure
FBUKVWPVBMHYJY-UHFFFAOYSA-N
Nonanoate
Pelargon
pergonate
nonans
Pelargonic acid
1-octanecarboxylate
n-Pelargonate
NONANOIC ACID
Pelargic acid
pergonic acid
Caprylic-Capric Acid
IioA inverted question markuEa
KNA
Nonoic acid
Nonylic acid
1-Octanecarboxylic acid
8-carboxyoctyl
n-Nonoate
n-Nonylate
Nonanoic Acid Anion
1-Octanecarboxyic acid
n-pelargonic acid
Nonanoic acid, analytical standard
1-nonanoate
n-Nonanoic acid
n-Nonylic acid
3sz1
n-Nonoic acid
1-nonanoic acid
AC1L1QE7
AC1Q2VX7
AC1Q5W5X
Acid C9
octan-1 carboxylic acid
Pelargon [Russian]
Cirrasol 185A
Hexacid C-9
KSC175A3N
C9H18O2
SCHEMBL21966
C9:0
CTK0H5036
HMDB00847
N0288
P0952
QSPL 030
WLN: QV8
ACMC-2099ce
Caprylic-Capric Acid 658
CHEMBL108436
Nonanoic acid, >=97%
NSC62787
Pelargonic Acid 1202
97SEH7577T
bmse000499
C01601
Emery 1202
Emery 1203
Emery's L-114
Emfac 1202
HMS2269L08
HSDB 5554
Nonanoic acid, 96%
BBL027459
DTXSID3021641
Jsp000917
LP067835
LP097946
LS-2986
SBB058693
STL372710
A802476
CHEBI:29019
DSSTox_CID_1641
UNII-97SEH7577T
ZINC1529234
AN-43106
ANW-16380
DSSTox_GSID_21641
KB-58725
NSC 62787
NSC-62787
BB_SC-7262
DSSTox_RID_76255
Fatty acids, C8-1O
LMFA01010009
MFCD00004433
AI3-04164
CCG-231471
NCIOpen2_000142
NCIOpen2_000179
NCIOpen2_001763
NCIOpen2_002882
NCIOpen2_003483
RTR-002359
ST51037369
TR-002359
AKOS000118981
BB_SC-07262
EPA Pesticide Chemical Code 217500
Nonanoic acid, >=96%, FG
Q-201488
S04-0163
BRN 1752351
Fatty acids, C6-12
Fatty acids, C8-10
FEMA No. 2784
FT-0660055
FT-0695195
MLS001066339
SMR000112203
CH3-[CH2]7-COOH
Tox21_202426
Tox21_300022
112-05-0
NONANOIC ACID MFC9 H18 O2
Z1258948135
Nonanoic acid, natural, 98%, FG
Emery 1202 (Salt/Mix)
MCULE-4736597375
NCGC00164328-01
NCGC00164328-02
NCGC00164328-03
NCGC00253958-01
NCGC00259975-01
CAS-112-05-0
EINECS 203-931-2
EINECS 273-086-2
58253-02-4
68937-75-7
MolPort-000-881-522
83478-EP2305655A2
14047-60-0 (hydrochloride salt)
5112-16-3 (cadmium salt)
23282-34-0 (potassium salt)
7640-78-0 (zinc salt)
29813-38-5 (calcium salt)
4-02-00-01018 (Beilstein Handbook Reference)
F57B4D17-8824-403B-AE1B-FA425608BB39
InChI=1/C9H18O2/c1-2-3-4-5-6-7-8-9(10)11/h2-8H2,1H3,(H,10,11
Microorganism:
Yes
IUPAC name
nonanoic acid
SMILES
CCCCCCCCC(=O)O
Inchi
InChI=1S/C9H18O2/c1-2-3-4-5-6-7-8-9(10)11/h2-8H2,1H3,(H,10,11)
Formula
C
9
H
1
8
O
2
PubChem ID
8158
Molweight
158.241
LogP
3.14
Atoms
29
Bonds
28
H-bond Acceptor
2
H-bond Donor
1
Chemical Classification
Acids
carboxylic acids
mVOC Specific Details
Boiling Point
Degree
Reference
254.5 deg C
Lide, D.R. CRC Handbook of Chemistry and Physics 86TH Edition 2005-2006. CRC Press, Taylor & Francis, Boca Raton, FL 2005, p. 3-398
Volatilization
A pKa of 4.95(1) indicates nonanoic acid will exist almost entirely in the anion form at pH values of 5 to 9 and therefore volatilization from water surfaces and moist soil is not expected to be an important fate process(2). Nonanoic acid is not expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 1.65X10-3 mm Hg(3).
Literature:
(1) Dean JA; Handbook of Organic Chemistry, NY, NY: McGraw-Hill, Inc p. 8-45 (1987) (2) Doucette WJ; pp. 141-188 in Handbook of Property Estimation Methods for Chemicals. Boethling RS, Mackay D, eds. Boca Raton, FL: Lewis Publ (2000) (3) Daubert TE, Danner RP; Physical and Thermodynamic Properties of Pure Chemicals: Data Compilation. Design Inst Phys Prop Data, Amer Inst Chem Eng., Washington, DC: Taylor & Francis, Vol 4 (1995)
Soil Adsorption
The Koc of undissociated nonanoic acid is estimated as 1,700 for the free acid(SRC), using a log Kow of 3.42(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that undissociated nonanoic acid is expected to have low mobility in soil. The pKa of nonanoic acid is 4.95(4), indicating that this compound will exist almost entirely in anion form in the environment and anions generally do not adsorb more strongly to soils containing organic carbon and clay than their neutral counterparts(5).
Literature:
(1) Sangster J; LOGKOW Databank, Sangster Res Lab, Montreal Quebec, Canada (1994) (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) (4) Dean JA; Handbook of Organic Chemistry, NY, NY: McGraw-Hill, Inc p. 8-45 (1987) (5) Doucette WJ; pp. 141-188 in Handbook of Property Estimation Methods for Chemicals. Boethling RS, Mackay D, eds. Boca Raton, FL: Lewis Publ (2000)
Vapor Pressure
Pressure
Reference
1.65X10-3 mm Hg at 25 deg C
Daubert, T.E., R.P. Danner. Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, D.C.: Taylor and Francis, 1989.
MS-Links
MS-MS Spectrum 4715 - EI-B (HITACHI M-80) Positive
MS-MS Spectrum 4721 - LC-ESI-QQ (API3000, Applied Biosystems) 50V Negative
MS-MS Spectrum 14196
MS-MS Spectrum 201705
MS-MS Spectrum 14197
MS-MS Spectrum 4716 - EI-B (HITACHI M-80B) Positive
MS-MS Spectrum 1194 - Quattro_QQQ 25V Positive delivery=Flow_Injection analyzer=Triple_Quad
MS-MS Spectrum 4720 - LC-ESI-QQ (API3000, Applied Biosystems) 40V Negative
MS-MS Spectrum 4719 - LC-ESI-QQ (API3000, Applied Biosystems) 30V Negative
MS-MS Spectrum 7525
MS-MS Spectrum 14195
MS-MS Spectrum 4718 - LC-ESI-QQ (API3000, Applied Biosystems) 20V Negative
MS-MS Spectrum 1193 - Quattro_QQQ 10V Positive delivery=Flow_Injection analyzer=Triple_Quad
MS-MS Spectrum 7524
MS-MS Spectrum 4717 - LC-ESI-QQ (API3000, Applied Biosystems) 10V Negative
MS-MS Spectrum 7523
MS-MS Spectrum 1195 - Quattro_QQQ 40V Positive delivery=Flow_Injection analyzer=Triple_Quad
1D-NMR-Links
1D NMR Spectrum 1565 - Varian 500 MHz 1H NMR
1D NMR Spectrum 5080
1D NMR Spectrum 5079
1D NMR Spectrum 2845 - Varian 25.16 MHz 13C NMR
1D NMR Spectrum 2158 - JEOL 90 MHz 1H NMR
Microorganisms emitting the compound
Kingdom
Species
Biological Function
Origin/Habitat
Reference
Bacteria
Azospirillum Brasilense Cd
promotion of performance of Chlorella sorokiniana Shih
culture collection DSMZ 1843
Amavizca et al. 2017
Bacteria
Bacillus Pumilus ES4
promotion of performance of Chlorella sorokiniana Shih
Amavizca et al. 2017
Bacteria
Escherichia Coli DH5a
promotion of performance of Chlorella sorokiniana Shih
Amavizca et al. 2017
Fungi
Ganoderma Lucidum
na
saprophytic on deciduous trees
Ziegenbein et al., 2006
Bacteria
Alpha Proteobacteria Group
Stimulation of oviposition, directing egg laying to favorable habitat of Aedes aegypti.
Ponnusamy et al., 2008
Bacteria
Clostridium Difficile
outbreak 2006 UK
Rees et al 2016
Bacteria
Gamma Proteobacteria
Stimulation of oviposition, directing egg laying to favorable habitat of Aedes aegypti.
Ponnusamy et al., 2008
Bacteria
Lactobacillus Casei NCIB 8010
n/a
Tracey and Britz, 1989
Bacteria
Lactococcus Lactis DSM 20202
n/a
Tracey and Britz, 1989
Bacteria
Leuconostoc Cremoris DSM 20346
n/a
Tracey and Britz, 1989
Bacteria
Leuconostoc Dextranicum DSM 20484
n/a
Tracey and Britz, 1989
Bacteria
Leuconostoc Mesenteroides DSM 20343
n/a
Tracey and Britz, 1989
Bacteria
Leuconostoc Oenos B66
n/a
Tracey and Britz, 1989
Bacteria
Leuconostoc Oenos 19
n/a
Tracey and Britz, 1989
Bacteria
Leuconostoc Oenos 30
n/a
Tracey and Britz, 1989
Bacteria
Leuconostoc Oenos 36
n/a
Tracey and Britz, 1989
Bacteria
Leuconostoc Oenos 37D
n/a
Tracey and Britz, 1989
Bacteria
Leuconostoc Oenos 7B
n/a
Tracey and Britz, 1989
Bacteria
Leuconostoc Oenos DSM 20252
n/a
Tracey and Britz, 1989
Bacteria
Leuconostoc Oenos DSM 20255
n/a
Tracey and Britz, 1989
Bacteria
Leuconostoc Oenos DSM 20257
n/a
Tracey and Britz, 1989
Bacteria
Leuconostoc Oenos Lc5x
n/a
Tracey and Britz, 1989
Bacteria
Leuconostoc Paramesenteroides DSM 20288
n/a
Tracey and Britz, 1989
Bacteria
Pediococcus Damnosus DSM 20331
n/a
Tracey and Britz, 1989
Method
Kingdom
Species
Growth Medium
Applied Method
Verification
Bacteria
Azospirillum Brasilense Cd
TSA
SPME-GC
no
Bacteria
Bacillus Pumilus ES4
TSA
SPME-GC
no
Bacteria
Escherichia Coli DH5a
TSA
SPME-GC
no
Fungi
Ganoderma Lucidum
na
GC/MS
No
Bacteria
Alpha Proteobacteria Group
n/a
n/a
Bacteria
Clostridium Difficile
brain heart infusion
GCxGC-TOF-MS
yes
Bacteria
Gamma Proteobacteria
n/a
n/a
Bacteria
Lactobacillus Casei NCIB 8010
n/a
n/a
Bacteria
Lactococcus Lactis DSM 20202
n/a
n/a
Bacteria
Leuconostoc Cremoris DSM 20346
n/a
n/a
Bacteria
Leuconostoc Dextranicum DSM 20484
n/a
n/a
Bacteria
Leuconostoc Mesenteroides DSM 20343
n/a
n/a
Bacteria
Leuconostoc Oenos B66
n/a
n/a
Bacteria
Leuconostoc Oenos 19
n/a
n/a
Bacteria
Leuconostoc Oenos 30
n/a
n/a
Bacteria
Leuconostoc Oenos 36
n/a
n/a
Bacteria
Leuconostoc Oenos 37D
n/a
n/a
Bacteria
Leuconostoc Oenos 7B
n/a
n/a
Bacteria
Leuconostoc Oenos DSM 20252
n/a
n/a
Bacteria
Leuconostoc Oenos DSM 20255
n/a
n/a
Bacteria
Leuconostoc Oenos DSM 20257
n/a
n/a
Bacteria
Leuconostoc Oenos Lc5x
n/a
n/a
Bacteria
Leuconostoc Paramesenteroides DSM 20288
n/a
n/a
Bacteria
Pediococcus Damnosus DSM 20331
n/a
n/a
Dodecane
Mass-Spectra
Compound Details
Synonymous names
Duodecane
DODECANE
SNRUBQQJIBEYMU-UHFFFAOYSA-N
Dihexyl
lauryl
dodecan
Bihexyl
Dodekan
Dodecane, analytical standard
N-Dodecan
n-Dodecane
Normal Paraffin M
D12
AC1L1QG7
Adakane 12
Undecane, methyl-
Norpar 13
U215
KSC175C3D
NSC8714
CHEMBL30959
Dodecane, 99%
CCRIS 661
S0284
CTK0H5131
D0968
n-Dodecan [German]
HSDB 5133
Dodecane, certified reference material, TraceCERT(R)
Dodecane, anhydrous, >=99%
11A386X1QH
C08374
WLN: 12H
LP003955
LP086061
NSC 8714
NSC-8714
STL280320
Jsp000956
DTXSID0026913
UNII-11A386X1QH
ZINC1531085
C12-14-alkanes
DSSTox_CID_6913
C12-n-alkane;
CHEBI:28817
DSSTox_GSID_26913
ANW-16463
AN-22698
LS-63438
DA-16704
SC-78851
EBD2203394
TRA0025406
DSSTox_RID_78250
UNII-FW7807707B component SNRUBQQJIBEYMU-UHFFFAOYSA-N
MFCD00008969
LMFA11000004
ACN-034829
RTR-002427
TR-002427
CH3(CH2)10CH3
AKOS015904160
Alkanes, C10-14
J-002767
FT-0625568
Dodecane, ReagentPlus(R), >=99%
BRN 1697175
I14-17881
Tox21_303615
112-40-3
I14-107531
Dodecane, technical, >=90% (GC)
NCGC00257481-01
MCULE-3947157412
NCGC00166012-01
CH3-[CH2]10-CH3
EINECS 203-967-9
EINECS 297-629-8
EINECS 300-199-7
CAS-112-40-3
Ba 51-090453
n-Dodecane, 99% 100ml
93924-07-3
93685-81-5
EC 300-199-7
MolPort-001-783-725
Density Standard 749 kg/m3, H&D Fitzgerald Ltd. Quality
Hydrocarbons, C4, 1,3-butadiene-free, polymd., triisobutylene fraction, hydrogenated
1310FACD-F2BF-4FD7-BC20-B21DF06EDE79
4-01-00-00498 (Beilstein Handbook Reference)
InChI=1/C12H26/c1-3-5-7-9-11-12-10-8-6-4-2/h3-12H2,1-2H
Microorganism:
Yes
IUPAC name
dodecane
SMILES
CCCCCCCCCCCC
Inchi
InChI=1S/C12H26/c1-3-5-7-9-11-12-10-8-6-4-2/h3-12H2,1-2H3
Formula
C
1
2
H
2
6
PubChem ID
8182
Molweight
170.34
LogP
5.8
Atoms
38
Bonds
37
H-bond Acceptor
0
H-bond Donor
0
Chemical Classification
Alkanes
mVOC Specific Details
Volatilization
The Henry's Law constant for dodecane is estimated as 8.2 atm-cu m/mole(SRC) derived from its vapor pressure, 0.135 mm Hg(1), and water solubility, 3.7X10-3 mg/L(2). This Henry's Law constant indicates that dodecane is expected to volatilize rapidly from water surfaces(3). Based on this Henry's Law constant, the volatilization half-life from a model river (1 m deep, flowing 1 m/sec, wind velocity of 3 m/sec)(3) is estimated as 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)(3) is estimated as 5 days(SRC). However, volatilization from water surfaces is expected to be attenuated by adsorption to suspended solids and sediment in the water column. The estimated volatilization half-life from a model pond is 32 days if adsorption is considered(4). Dodecane's estimated Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). Dodecane is not expected to volatilize from dry soil surfaces(SRC) based upon its vapor pressure(1).
Literature:
(1) Kertes AS; Hydrocarbons with Water and Seawater Part II. Hydrocarbons C8 to C31. Solubility Data Series Vol 38. Shaw PC, ed., London, UK: Pergamon Press, 553 pp (1989) (2) Daubert TE, Danner RP; Physical and Thermodynamic Properties of Pure Chemicals: Data Compilation. Design Inst Phys Prop Data, Amer Inst Chem Eng. New York, NY: Hemisphere Pub Corp 5 Vol (1994) (3) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (4) US EPA; EXAMS II Computer Simulation (1987)
Soil Adsorption
Using a structure estimation method based on molecular connectivity indices(1), the Koc of dodecane can be estimated to be 4800(SRC). According to a classification scheme(2), this estimated Koc value suggests that dodecane is expected to have slight mobility in soil. In a study conducted to mimic a spill of 1.27 L/sq m, dodecane (present in JP-4 jet fuel) was transported to a depth of 10 cm; at the end of the study (134 days), it was no longer detected(3). In another study, it was determined that dodecane is slowly intercalated into well dried montmorillonite clay(4).
Literature:
(1) US EPA; Estimation Program Interface (EPI) Suite. Ver. 4.1. Nov, 2012. Available from, as of Aug 25, 2016: http://www2.epa.gov/tsca-screening-tools (2) Swann RL et al; Res Rev 85: 17-28 (1983) (3) Ross WD et al; Environmental Fate and Biological Consequences of Chemicals Related to Air Force Activities. NTIS AD-A121 288/5. Dayton, OH: Monsanto Res Corp. pp. 173 (1982) (4) Eltantawy IM, Arnold PW; Nature (London) Phys Sci 237: 123-25 (1972)
Vapor Pressure
Pressure
Reference
0.135 mm Hg at 25 deg C
Daubert, T.E., R.P. Danner. Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, D.C.: Taylor and Francis, 1989.
MS-Links
MS-MS Spectrum 78646
MS-MS Spectrum 139045
MS-MS Spectrum 78647
MS-MS Spectrum 139044
MS-MS Spectrum 78645
MS-MS Spectrum 139046
Microorganisms emitting the compound
Kingdom
Species
Biological Function
Origin/Habitat
Reference
Bacteria
Stenotrophomonas Maltophilia
clinic
Preti., 2009
Bacteria
Alcaligenes Faecalis
n/a
Zou et al., 2007
Bacteria
Arthrobacter Nitroguajacolius
n/a
Zou et al., 2007
Bacteria
Azospirillum Brasilense Cd
promotion of performance of Chlorella sorokiniana Shih
culture collection DSMZ 1843
Amavizca et al. 2017
Bacteria
Bacillus Amyloliquefaciens FZB42
Agriculture University of Nanjing, China
Tahir et al. 2021
Bacteria
Bacillus Amyloliquefaciens IN937a
n/a
Lee et al., 2012
Bacteria
Bacillus Artrophaeus LSSC22
Agriculture University of Nanjing, China
Tahir et al. 2034
Bacteria
Bacillus Pumilus ES4
promotion of performance of Chlorella sorokiniana Shih
Amavizca et al. 2017
Bacteria
Bacillus Simplex
n/a
Gu et al., 2007
Bacteria
Bacillus Spp.
n/a
Zou et al., 2007
Bacteria
Bacillus Subtilis
n/a
Gu et al., 2007
Bacteria
Bacillus Subtilis GB03
n/a
Lee et al., 2012
Bacteria
Bacillus Weihenstephanensis
n/a
Gu et al., 2007
Bacteria
Escherichia Coli DH5a
promotion of performance of Chlorella sorokiniana Shih
Amavizca et al. 2017
Bacteria
Lysobacter Gummosus
n/a
Zou et al., 2007
Bacteria
Microbacterium Oxydans
n/a
Gu et al., 2007
Bacteria
Paenibacillus Polymyxa E681
n/a
Lee et al., 2012
Bacteria
Pseudomonas Aurantiaca
n/a
Fernando et al., 2005
Bacteria
Pseudomonas Chlororaphis
n/a
Fernando et al., 2005
Bacteria
Pseudomonas Corrugate
n/a
Fernando et al., 2005
Bacteria
Pseudomonas Fluorescens
n/a
Fernando et al., 2005
Bacteria
Pseudomonas Simiae AU
na
rhizosphere of a soybean field in the province of Rajasthan, India
Vaishnav et al., 2016
Bacteria
Serratia Marcescens
n/a
Gu et al., 2007
Bacteria
Sporosarcina Ginsengisoli
n/a
Zou et al., 2007
Bacteria
Stenotrophomonas Maltophilia
n/a
Zou et al., 2007
Bacteria
Streptomyces Lateritius
n/a
Gu et al., 2007
Fungi
Fusarium Graminearum 15AcDON
n/a
Busko et al., 2014
Fungi
Fusarium Graminearum 15AcDON 1001ta
n/a
Busko et al., 2014
Fungi
Fusarium Graminearum 15AcDON ZFR 29
n/a
Busko et al., 2014
Fungi
Fusarium Graminearum 15AcDON_4
n/a
Busko et al., 2014
Fungi
Fusarium Graminearum 15AcDON_5
n/a
Busko et al., 2014
Fungi
Fusarium Graminearum 15AcDON_6
n/a
Busko et al., 2014
Fungi
Fusarium Graminearum 15AcDON_7
n/a
Busko et al., 2014
Fungi
Fusarium Graminearum 15AcDON_8
n/a
Busko et al., 2014
Fungi
Fusarium Graminearum 15AcDON_9
n/a
Busko et al., 2014
Fungi
Fusarium Graminearum 3AcDON 1002t
n/a
Busko et al., 2014
Fungi
Fusarium Graminearum 3AcDON 11791
n/a
Busko et al., 2014
Fungi
Fusarium Graminearum 3AcDON 1509
n/a
Busko et al., 2014
Fungi
Fusarium Graminearum 3AcDON 8046
n/a
Busko et al., 2014
Fungi
Fusarium Graminearum 3AcDON NRRL38369
n/a
Busko et al., 2014
Fungi
Fusarium Graminearum 3AcDON NRRL6394
n/a
Busko et al., 2014
Fungi
Fusarium Graminearum 3AcDON ZFR 15
n/a
Busko et al., 2014
Fungi
Fusarium Graminearum 3AcDON ZFR 37
n/a
Busko et al., 2014
Fungi
Fusarium Graminearum 3AcDON ZFR 51
n/a
Busko et al., 2014
Fungi
Fusarium Graminearum NIV
n/a
Busko et al., 2014
Fungi
Fusarium Graminearum NIV ZFR 119
n/a
Busko et al., 2014
Fungi
Fusarium Graminearum NIV ZFR 23
n/a
Busko et al., 2014
Fungi
Fusarium Graminearum NIV ZFR 48
n/a
Busko et al., 2014
Fungi
Fusarium Graminearum NIV_5
n/a
Busko et al., 2014
Fungi
Fusarium Graminearum NIV_6
n/a
Busko et al., 2014
Fungi
Fusarium Graminearum NIV_7
n/a
Busko et al., 2014
Fungi
Fusarium Graminearum NIV_8
n/a
Busko et al., 2014
Fungi
Fusarium Graminearum NIV_9
n/a
Busko et al., 2014
Fungi
Penicillium Crustosum
compost
Fischer et al. 2058
Method
Kingdom
Species
Growth Medium
Applied Method
Verification
Bacteria
Stenotrophomonas Maltophilia
Blood agar/chocolate blood aga
HS-SPME/GC-MS
no
Bacteria
Alcaligenes Faecalis
n/a
n/a
Bacteria
Arthrobacter Nitroguajacolius
n/a
n/a
Bacteria
Azospirillum Brasilense Cd
TSA
SPME-GC
no
Bacteria
Bacillus Amyloliquefaciens FZB42
LB
SPME-GC-MS
no
Bacteria
Bacillus Amyloliquefaciens IN937a
Tryptic soy agar
SPME coupled with GC-MS
Bacteria
Bacillus Artrophaeus LSSC22
LB
SPME-GC-MS
no
Bacteria
Bacillus Pumilus ES4
TSA
SPME-GC
no
Bacteria
Bacillus Simplex
n/a
n/a
Bacteria
Bacillus Spp.
n/a
n/a
Bacteria
Bacillus Subtilis
n/a
n/a
Bacteria
Bacillus Subtilis GB03
Tryptic soy agar
SPME coupled with GC-MS
Bacteria
Bacillus Weihenstephanensis
n/a
n/a
Bacteria
Escherichia Coli DH5a
TSA
SPME-GC
no
Bacteria
Lysobacter Gummosus
n/a
n/a
Bacteria
Microbacterium Oxydans
n/a
n/a
Bacteria
Paenibacillus Polymyxa E681
Tryptic soy agar
SPME coupled with GC-MS
Bacteria
Pseudomonas Aurantiaca
n/a
n/a
Bacteria
Pseudomonas Chlororaphis
n/a
n/a
Bacteria
Pseudomonas Corrugate
n/a
n/a
Bacteria
Pseudomonas Fluorescens
n/a
n/a
Bacteria
Pseudomonas Simiae AU
Nutrient broth; King's B agar
GC/MS
No
Bacteria
Serratia Marcescens
n/a
n/a
Bacteria
Sporosarcina Ginsengisoli
n/a
n/a
Bacteria
Stenotrophomonas Maltophilia
n/a
n/a
Bacteria
Streptomyces Lateritius
n/a
n/a
Fungi
Fusarium Graminearum 15AcDON
yeast extract sucrose agar
SPME/GC-MS
Fungi
Fusarium Graminearum 15AcDON 1001ta
yeast extract sucrose agar
SPME/GC-MS
Fungi
Fusarium Graminearum 15AcDON ZFR 29
yeast extract sucrose agar
SPME/GC-MS
Fungi
Fusarium Graminearum 15AcDON_4
yeast extract sucrose agar
SPME/GC-MS
Fungi
Fusarium Graminearum 15AcDON_5
yeast extract sucrose agar
SPME/GC-MS
Fungi
Fusarium Graminearum 15AcDON_6
yeast extract sucrose agar
SPME/GC-MS
Fungi
Fusarium Graminearum 15AcDON_7
yeast extract sucrose agar
SPME/GC-MS
Fungi
Fusarium Graminearum 15AcDON_8
yeast extract sucrose agar
SPME/GC-MS
Fungi
Fusarium Graminearum 15AcDON_9
yeast extract sucrose agar
SPME/GC-MS
Fungi
Fusarium Graminearum 3AcDON 1002t
yeast extract sucrose agar
SPME/GC-MS
Fungi
Fusarium Graminearum 3AcDON 11791
yeast extract sucrose agar
SPME/GC-MS
Fungi
Fusarium Graminearum 3AcDON 1509
yeast extract sucrose agar
SPME/GC-MS
Fungi
Fusarium Graminearum 3AcDON 8046
yeast extract sucrose agar
SPME/GC-MS
Fungi
Fusarium Graminearum 3AcDON NRRL38369
yeast extract sucrose agar
SPME/GC-MS
Fungi
Fusarium Graminearum 3AcDON NRRL6394
yeast extract sucrose agar
SPME/GC-MS
Fungi
Fusarium Graminearum 3AcDON ZFR 15
yeast extract sucrose agar
SPME/GC-MS
Fungi
Fusarium Graminearum 3AcDON ZFR 37
yeast extract sucrose agar
SPME/GC-MS
Fungi
Fusarium Graminearum 3AcDON ZFR 51
yeast extract sucrose agar
SPME/GC-MS
Fungi
Fusarium Graminearum NIV
yeast extract sucrose agar
SPME/GC-MS
Fungi
Fusarium Graminearum NIV ZFR 119
yeast extract sucrose agar
SPME/GC-MS
Fungi
Fusarium Graminearum NIV ZFR 23
yeast extract sucrose agar
SPME/GC-MS
Fungi
Fusarium Graminearum NIV ZFR 48
yeast extract sucrose agar
SPME/GC-MS
Fungi
Fusarium Graminearum NIV_5
yeast extract sucrose agar
SPME/GC-MS
Fungi
Fusarium Graminearum NIV_6
yeast extract sucrose agar
SPME/GC-MS
Fungi
Fusarium Graminearum NIV_7
yeast extract sucrose agar
SPME/GC-MS
Fungi
Fusarium Graminearum NIV_8
yeast extract sucrose agar
SPME/GC-MS
Fungi
Fusarium Graminearum NIV_9
yeast extract sucrose agar
SPME/GC-MS
Fungi
Penicillium Crustosum
yest extract sucrose
Tenax/GC-MS
no
Dodecanal
Mass-Spectra
Compound Details
Synonymous names
Laurylaldehyde
Laurinaldehyde
Dodecylaldehyde
Dodecanaldehyde
Lauraldehyde
Duodecylic aldehyde
HFJRKMMYBMWEAD-UHFFFAOYSA-N
DODECANAL
Lauryl aldehyde
Lauric aldehyde
Dodecyl aldehyde
n-Lauraldehyde
n-Dodecanal
n-Dodecylic aldehyde
n-Dodecyl aldehyde
Lauric aldehyde, analytical standard
1-Dodecanal
1-Dodecyl aldehyde
C12 aldehyde
Aldehyde C12
AC1L1QH7
AC1Q2W09
KSC490K9P
U222
Lauric aldehyde (natural)
OR6024
Lauraldehyde (8CI)
SCHEMBL75196
D0979
CTK3J0597
Dodecyl aldehyde, 92%
C42O120SEF
NSC46128
NSC52196
NSC55212
C-12 lauric aldehyde
RP24485
UNII-C42O120SEF
C02278
WLN: VH11
DTXSID6021589
LS-2876
LP002398
SBB059874
CHEMBL2228373
ZINC1529404
CHEBI:27836
Aldehyde C-12, lauric
C-12 aldehyde, lauric
TRA0075485
CC-27342
NSC 46128
NSC-46128
API0002468
ANW-42100
NSC-52196
NSC-55212
AN-22707
ZX-AT010639
MFCD00007017
LMFA06000071
C-30890
dodecylaldehyde, dodecanal, lauric aldehyde, lauraldehyde, aldehyde C12
AI3-02459
TR-002448
ST51046139
CS-W004301
DB-041098
RTR-002448
J-002791
J-520425
AKOS009158429
FEMA No. 2615
BRN 1703917
I14-13648
Lauric aldehyde, natural, >=95%, FG
112-54-9
MCULE-3814557174
EINECS 203-983-6
Lauric aldehyde, >=95%, stabilized, FCC, FG
MolPort-001-784-297
4-01-00-03380 (Beilstein Handbook Reference)
InChI=1/C12H24O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h12H,2-11H2,1H
Microorganism:
Yes
IUPAC name
dodecanal
SMILES
CCCCCCCCCCCC=O
Inchi
InChI=1S/C12H24O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h12H,2-11H2,1H3
Formula
C
1
2
H
2
4
O
PubChem ID
8194
Molweight
184.323
LogP
4.32
Atoms
37
Bonds
36
H-bond Acceptor
1
H-bond Donor
0
Chemical Classification
Aldehydes
mVOC Specific Details
MS-Links
MS-MS Spectrum 150208
MS-MS Spectrum 45868
MS-MS Spectrum 150207
MS-MS Spectrum 150209
MS-MS Spectrum 45869
MS-MS Spectrum 45867
Microorganisms emitting the compound
Kingdom
Species
Biological Function
Origin/Habitat
Reference
Fungi
Pleurotus Ostreatus
na
na
Çağlarırmak et al., 2007
Bacteria
Dinoroseobacter Shibae Strain DFL-27
n/a
Dickschat et al., 2005_4
Bacteria
Staphylococcus Epidermidis 2P3-18
n/a
Kai et al., 2007
Bacteria
Stenotrophomonas Rhizophila P69
n/a
Kai et al., 2007
Fungi
Tuber Aestivum
n/a
Agricultural Centre of Castilla and León Community (Monasterio de la Santa Espina, Valladolid, Spain) and Navaleno (Soria, Spain).
Diaz et al., 2003
Bacteria
Azospirillum Brasilense Cd
promotion of performance of Chlorella sorokiniana Shih
culture collection DSMZ 1843
Amavizca et al. 2017
Bacteria
Bacillus Pumilus ES4
promotion of performance of Chlorella sorokiniana Shih
Amavizca et al. 2017
Bacteria
Escherichia Coli DH5a
promotion of performance of Chlorella sorokiniana Shih
Amavizca et al. 2017
Method
Kingdom
Species
Growth Medium
Applied Method
Verification
Fungi
Pleurotus Ostreatus
na
GC/MS
No
Bacteria
Dinoroseobacter Shibae Strain DFL-27
n/a
n/a
Bacteria
Staphylococcus Epidermidis 2P3-18
n/a
n/a
Bacteria
Stenotrophomonas Rhizophila P69
n/a
n/a
Fungi
Tuber Aestivum
n/a
n/a
Bacteria
Azospirillum Brasilense Cd
TSA
SPME-GC
no
Bacteria
Bacillus Pumilus ES4
TSA
SPME-GC
no
Bacteria
Escherichia Coli DH5a
TSA
SPME-GC
no
Hexanoic Acid
Mass-Spectra
Compound Details
Synonymous names
Pentanecarboxylic acid
pentylformate
capronate
FUZZWVXGSFPDMH-UHFFFAOYSA-N
hexylate
Kyselina kapronova
Pentylformic acid
1-pentanecarboxylate
Butylacetic acid
Pentiformic acid
Capronic acid
HEXANOIC ACID
Caproic acid
Hexoic acid
Hexylic acid
1-Pentanecarboxylic acid
5-carboxypentyl
hexansäure
n-caproate
n-hexoate
n-hexylate
AC1Q2VOK
Hexanoic acid Caproic acid
Hexanoic acid, analytical standard
Nat.Hexanoic Acid
1-hexanoate
ACMC-1BTHO
n-Caproic acid
n-Hexanoic acid
n-Hexylic acid
n-Hexoic acid
1-Hexanoic acid
AC1L1RW7
Acid C6
Pentane-1-carboxylic acid
Kyselina kapronova [Czech]
methyl 5-pentanoic acid
SCHEMBL3867
ethyl 4-butanoic acid
KSC177A6N
M557
CHEMBL14184
Hexacid 698
Hexanoic acid (natural)
NSC8266
UN2829
1F8SN134MX
BDBM16433
C6:0
CTK0H7066
HMDB00535
WLN: QV5
hexanoic acid (caproic acid)
Hexanoic acid, >=99%
RP19238
5-Carboxypentyl-Sepharose® 4B N-succinimidyl ester
bmse000351
C01585
CCRIS 1347
CH3(CH2)4COOH
Hexanoic acid, 99%
HSDB 6813
UNII-1F8SN134MX
AN-1410
DTXSID7021607
LP071647
LP097943
LS-2796
NSC 8266
NSC-8266
SBB053586
(C6-C12)Alkylcarboxylic acid
CHEBI:30776
DSSTox_CID_1607
Fatty Acid 1210
ZINC1529230
ANW-20709
DSSTox_GSID_21607
HEXANOIC ACID (CAPROIC ACID)
TRA0069554
DSSTox_RID_76233
LMFA01010006
MFCD00004421
AI3-07701
NCIOpen2_005355
RTR-035704
ST51046281
TR-035704
(C5-C9) Monobasic acids
(C6-C12) Alkylcarboxylic acid
AKOS000119844
I04-1053
J-007673
BRN 0773837
FEMA No. 2559
FT-0659402
C6:0 (Lipid numbers)
CH3-[CH2]4-COOH
Z955123566
Tox21_201517
Tox21_300406
142-62-1
Hexanoic acid, natural, >=98%, FCC
8040-17-3
Hexanoic acid, >=98%, FCC, FG
MCULE-1671810139
NCGC00248020-01
NCGC00248020-02
NCGC00254504-01
NCGC00259067-01
CAS-142-62-1
EINECS 205-550-7
EINECS 267-013-3
EINECS 271-676-4
EINECS 274-509-3
51109-46-7
53896-26-7
68603-84-9
70248-25-8
Caproic acid [UN2829] [Corrosive]
Hexanoic acid, natural, >=98%, FCC, FG
MolPort-001-769-761
11034-EP2269610A2
11034-EP2270002A1
11034-EP2277848A1
11034-EP2284146A2
11034-EP2284147A2
11034-EP2289510A1
11034-EP2298313A1
11034-EP2316457A1
11034-EP2316458A1
11034-EP2316825A1
11034-EP2316826A1
11034-EP2316827A1
11034-EP2316828A1
16407-EP2275401A1
16407-EP2281563A1
16407-EP2284160A1
16407-EP2289890A1
16407-EP2305646A1
16407-EP2305687A1
16407-EP2311824A1
16407-EP2311842A2
16407-EP2316459A1
16407-EP2374787A1
16420-EP2275401A1
16420-EP2281563A1
16420-EP2289890A1
16420-EP2305646A1
16420-EP2311842A2
16420-EP2316459A1
Caproic acid [UN2829] [Corrosive]
Hexanoic acid, purum, >=98.0% (GC)
19455-00-6 (potassium salt)
10051-44-2 (sodium salt)
38708-95-1 (calcium salt)
4-02-00-00917 (Beilstein Handbook Reference)
25401AB4-1ECB-481F-AC91-EAAFC9329BDD
16571-42-9 (manganese(2+) salt)
13476-79-4 (copper(2+) salt)
Carboxylic acids, C6-18 and C6-18-unsatd. mono- and C8-15-di-
InChI=1/C6H12O2/c1-2-3-4-5-6(7)8/h2-5H2,1H3,(H,7,8
Microorganism:
Yes
IUPAC name
hexanoic acid
SMILES
CCCCCC(=O)O
Inchi
InChI=1S/C6H12O2/c1-2-3-4-5-6(7)8/h2-5H2,1H3,(H,7,8)
Formula
C
6
H
1
2
O
2
PubChem ID
8892
Molweight
116.16
LogP
1.81
Atoms
20
Bonds
19
H-bond Acceptor
2
H-bond Donor
1
Chemical Classification
Acids
carboxylic acids
mVOC Specific Details
Volatilization
The pKa of hexanoic acid is 4.88(1), indicating that this compound will exist predominantly as an anion under environmental conditions. Volatilization will not occur from water and moist soils since anions do not volatilize(SRC). Hexanoic acid is not expected to volatilize from dry soil surfaces(SRC), based upon an extrapolated vapor pressure of 0.0435 mm Hg at 25 deg C(2).
Literature:
(1) Riddick, JA et al;. Techniques of Chemistry 4th ed Volume II. Organic Solvents. New York, NY: John Wiley and Sons, pp 372 (1985)(2) Daubert TE, Danner RP; Physical & Thermodynamic Properties of Pure Chemicals: Data Compilation, NY: Hemisphere Pub Corp (1989)
Soil Adsorption
Koc values of 26, 24 and 37 have been experimentally measured, for an acidic forest soil (pH 2.8, 4.85% organic carbon), agricultural soil (pH 6.7, 1.25% organic carbon), and a lake sediment (pH 7.1, 1.58% organic carbon), respectively(1). According to a classification scheme(2), these measured Koc values suggest that hexanoic acid is very highly mobile in soil(SRC). In addition, the pKa of hexanoic acid is 4.88(3), indicating that this compound will primarily exist as an anion in the environment, and anions generally possess high mobility in soil(4).
Literature:
(1) Von Oepen B et al; Chemosphere 22: 285-304 (1991) (2) Swann RL et al; Res Rev 85: 23 (1983) (3) Riddick, JA et al;. Techniques of Chemistry 4th ed Volume II. Organic Solvents. New York, NY: John Wiley and Sons, pp 372 (1985) (4) Doucette WJ; pp. 141-188 in Handbook of Property Estimation Methods for Chemicals. Boethling RS, Mackay D, eds. Boca Raton, FL: Lewis Publ (2000)
Vapor Pressure
Pressure
Reference
0.0435 mm 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
MS-MS Spectrum 181910
MS-MS Spectrum 755 - Quattro_QQQ 10V Negative delivery=Flow_Injection analyzer=Triple_Quad
MS-MS Spectrum 756 - Quattro_QQQ 25V Negative delivery=Flow_Injection analyzer=Triple_Quad
MS-MS Spectrum 179577
MS-MS Spectrum 4183 - LC-ESI-QQ (API3000, Applied Biosystems) 10V Negative
MS-MS Spectrum 757 - Quattro_QQQ 40V Negative delivery=Flow_Injection analyzer=Triple_Quad
MS-MS Spectrum 4184 - LC-ESI-QQ (API3000, Applied Biosystems) 20V Negative
MS-MS Spectrum 181908
MS-MS Spectrum 4182 - EI-B (HITACHI M-80B) Positive
MS-MS Spectrum 179578
MS-MS Spectrum 4186 - LC-ESI-QQ (API3000, Applied Biosystems) 40V Negative
MS-MS Spectrum 179579
MS-MS Spectrum 4185 - LC-ESI-QQ (API3000, Applied Biosystems) 30V Negative
MS-MS Spectrum 181909
MS-MS Spectrum 201354
1D-NMR-Links
1D NMR Spectrum 5038
1D NMR Spectrum 2940 - Varian 25.16 MHz 13C NMR
1D NMR Spectrum 5037
1D NMR Spectrum 1409 - Varian 500 MHz 1H NMR
1D NMR Spectrum 2245 - JEOL 400 MHz 1H NMR
Microorganisms emitting the compound
Kingdom
Species
Biological Function
Origin/Habitat
Reference
Bacteria
Azospirillum Brasilense Cd
promotion of performance of Chlorella sorokiniana Shih
culture collection DSMZ 1843
Amavizca et al. 2017
Bacteria
Bacillus Pumilus ES4
promotion of performance of Chlorella sorokiniana Shih
Amavizca et al. 2017
Bacteria
Clostridium Sp.
n/a
Stotzky and Schenk, 1976
Bacteria
Escherichia Coli DH5a
promotion of performance of Chlorella sorokiniana Shih
Amavizca et al. 2017
Bacteria
Peptococcus Niger
clinical exudates
Julak et al. 2003
Bacteria
Peptostreptococcus Anaerobicus
clinical exudates
Julak et al. 2003
Bacteria
Peptostreptococcus Asaccharolyticus
clinical exudates
Julak et al. 2003
Bacteria
Peptostreptococcus Prevotii
clinical exudates
Julak et al. 2003
Fungi
Candida Albicans
clinical exudates
Julak et al. 2003
Bacteria
Lactobacillus Casei NCIB 8010
n/a
Tracey and Britz, 1989
Bacteria
Lactobacillus Paracasei CIRM849
na
Majorero cheese
PogaÄić et al., 2016
Bacteria
Lactobacillus Plantarum NCIB 6376
n/a
Tracey and Britz, 1989
Bacteria
Lactococcus Lactis DSM 20202
n/a
Tracey and Britz, 1989
Bacteria
Leuconostoc Cremoris DSM 20346
n/a
Tracey and Britz, 1989
Bacteria
Leuconostoc Dextranicum DSM 20484
n/a
Tracey and Britz, 1989
Bacteria
Leuconostoc Mesenteroides DSM 20343
n/a
Tracey and Britz, 1989
Bacteria
Leuconostoc Oenos B66
n/a
Tracey and Britz, 1989
Bacteria
Leuconostoc Oenos 19
n/a
Tracey and Britz, 1989
Bacteria
Leuconostoc Oenos 30
n/a
Tracey and Britz, 1989
Bacteria
Leuconostoc Oenos 36
n/a
Tracey and Britz, 1989
Bacteria
Leuconostoc Oenos 37D
n/a
Tracey and Britz, 1989
Bacteria
Leuconostoc Oenos 7B
n/a
Tracey and Britz, 1989
Bacteria
Leuconostoc Oenos DSM 20252
n/a
Tracey and Britz, 1989
Bacteria
Leuconostoc Oenos DSM 20255
n/a
Tracey and Britz, 1989
Bacteria
Leuconostoc Oenos DSM 20257
n/a
Tracey and Britz, 1989
Bacteria
Leuconostoc Oenos Lc5x
n/a
Tracey and Britz, 1989
Bacteria
Leuconostoc Paramesenteroides DSM 20288
n/a
Tracey and Britz, 1989
Bacteria
Pediococcus Damnosus DSM 20331
n/a
Tracey and Britz, 1989
Bacteria
Streptomyces Spp.
n/a
Schulz and Dickschat, 2007
Bacteria
Clostridium Difficile
outbreak 2006 UK
Rees et al 2016
Bacteria
Paenibacillus Sp. P4
na
rhizosphere of Marram grass in sandy dune soils, Netherlands
Garbeva et al., 2014
Bacteria
Pedobacter Sp. V48
na
rhizosphere of Marram grass in sandy dune soils, Netherlands
Garbeva et al., 2014
Fungi
Ganoderma Lucidum
na
saprophytic on deciduous trees
Ziegenbein et al., 2006
Fungi
Spongiporus Leucomallellus
na
saprophytic mostly on wet, old pines
Ziegenbein et al., 2006
Method
Kingdom
Species
Growth Medium
Applied Method
Verification
Bacteria
Azospirillum Brasilense Cd
TSA
SPME-GC
no
Bacteria
Bacillus Pumilus ES4
TSA
SPME-GC
no
Bacteria
Clostridium Sp.
n/a
n/a
Bacteria
Escherichia Coli DH5a
TSA
SPME-GC
no
Bacteria
Peptococcus Niger
peptone/casein hydrolysate, yeast extract, beef extract, glucose
GC-FID FSOT NUKOL
yes
Bacteria
Peptostreptococcus Anaerobicus
peptone/casein hydrolysate, yeast extract, beef extract, glucose
GC-FID FSOT NUKOL
yes
Bacteria
Peptostreptococcus Asaccharolyticus
peptone/casein hydrolysate, yeast extract, beef extract, glucose
GC-FID FSOT NUKOL
yes
Bacteria
Peptostreptococcus Prevotii
peptone/casein hydrolysate, yeast extract, beef extract, glucose
GC-FID FSOT NUKOL
yes
Fungi
Candida Albicans
peptone/casein hydrolysate, yeast extract, beef extract, glucose
GC-FID FSOT NUKOL
yes
Bacteria
Lactobacillus Casei NCIB 8010
n/a
n/a
Bacteria
Lactobacillus Paracasei CIRM849
curd-based broth medium
GC/MS
Yes
Bacteria
Lactobacillus Plantarum NCIB 6376
n/a
n/a
Bacteria
Lactococcus Lactis DSM 20202
n/a
n/a
Bacteria
Leuconostoc Cremoris DSM 20346
n/a
n/a
Bacteria
Leuconostoc Dextranicum DSM 20484
n/a
n/a
Bacteria
Leuconostoc Mesenteroides DSM 20343
n/a
n/a
Bacteria
Leuconostoc Oenos B66
n/a
n/a
Bacteria
Leuconostoc Oenos 19
n/a
n/a
Bacteria
Leuconostoc Oenos 30
n/a
n/a
Bacteria
Leuconostoc Oenos 36
n/a
n/a
Bacteria
Leuconostoc Oenos 37D
n/a
n/a
Bacteria
Leuconostoc Oenos 7B
n/a
n/a
Bacteria
Leuconostoc Oenos DSM 20252
n/a
n/a
Bacteria
Leuconostoc Oenos DSM 20255
n/a
n/a
Bacteria
Leuconostoc Oenos DSM 20257
n/a
n/a
Bacteria
Leuconostoc Oenos Lc5x
n/a
n/a
Bacteria
Leuconostoc Paramesenteroides DSM 20288
n/a
n/a
Bacteria
Pediococcus Damnosus DSM 20331
n/a
n/a
Bacteria
Streptomyces Spp.
n/a
n/a
Bacteria
Clostridium Difficile
brain heart infusion
GCxGC-TOF-MS
yes
Bacteria
Paenibacillus Sp. P4
sand containing artificial root exudates
GC/MS
No
Bacteria
Pedobacter Sp. V48
sand containing artificial root exudates
GC/MS
No
Fungi
Ganoderma Lucidum
na
GC/MS
No
Fungi
Spongiporus Leucomallellus
na
GC/MS
No
Tridecane
Mass-Spectra
Compound Details
Synonymous names
Tridecane_GurudeebanSatyavani
IIYFAKIEWZDVMP-UHFFFAOYSA-N
tridecan
Tridekan
Tridecane
tridecyl group
N-TRIDECANE
TRD
Tridecane, analytical standard
AC1L1ZHL
AC1Q28TY
Dodecane, methyl-
KSC353S8D
U393
Tridecane, >=99%
TRIDECANE, N-
C13H28
CTK2F3981
A3LZF0L939
S0285
CHEMBL135694
ACMC-209t6w
NSC66205
UNII-A3LZF0L939
HSDB 5727
LTBB002872
C13834
DTXSID6027266
STL301147
UNII-114P5I43UJ component IIYFAKIEWZDVMP-UHFFFAOYSA-N
AK115985
LP067635
LP001425
ZINC1693738
CHEBI:35998
DSSTox_CID_7266
ANW-42102
CC-33178
Tridecane, 99.0%
DSSTox_GSID_27266
TRA0008560
TL8004327
SC-74775
NSC-66205
NSC 66205
AN-22061
LMFA11000001
DSSTox_RID_78377
C-28190
MFCD00008979
UNII-FW7807707B component IIYFAKIEWZDVMP-UHFFFAOYSA-N
RT-000404
ST24031950
LS-157141
DB-054344
AKOS016011009
FT-0082500
FT-0632663
I14-59696
Tox21_303043
629-50-5
NCGC00257175-01
MCULE-7749861366
CAS-629-50-5
CH3-[CH2]11-CH3
EINECS 211-093-4
MolPort-003-933-018
757DB156-6441-49B0-A824-1532074AC0F6
InChI=1/C13H28/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3-13H2,1-2H
Microorganism:
Yes
IUPAC name
tridecane
SMILES
CCCCCCCCCCCCC
Inchi
InChI=1S/C13H28/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3-13H2,1-2H3
Formula
C
1
3
H
2
8
PubChem ID
12388
Molweight
184.367
LogP
6.24
Atoms
41
Bonds
40
H-bond Acceptor
0
H-bond Donor
0
Chemical Classification
Alkanes
mVOC Specific Details
Volatilization
The Henry's Law constant for n-tridecane is estimated as 1.94 atm-cu m/mole(SRC) derived from its vapor pressure, 0.0375 mm Hg(1), and water solubility, 0.0047 mg/L(2). This Henry's Law constant indicates that n-tridecane is expected to volatilize rapidly from water surfaces(3). Based on this Henry's Law constant, the volatilization half-life from a model river (1 m deep, flowing 1 m/sec, wind velocity of 3 m/sec)(3) is estimated as 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)(3) is estimated as 5.4 days(SRC). However, volatilization from water surfaces is expected to be attenuated by adsorption to suspended solids and sediment in the water column. The estimated volatilization half-life from a model pond is 18 months if adsorption is considered(4). n-Tridecane's estimated Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). n-Tridecane is not expected to volatilize from dry soil surfaces based upon its vapor pressure(SRC).
Literature:
(1) Haynes WM, ed; CRC Handbook of Chemistry and Physics. 95th ed., Boca Raton, FL: CRC Press LLC, p. 15-21 (2014) (2) Coates M et al; Environ Sci Technol 19: 628-32 (1985) (3) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (4) US EPA; EXAMS II Computer Simulation (1987)
Soil Adsorption
Using a structure estimation method based on molecular connectivity indices(1), the Koc of n-tridecane can be estimated to be 8800(SRC). According to a classification scheme(2), this estimated Koc value suggests that n-tridecane is expected to be immobile in soil. In a study conducted to mimic a spill of 1.27 L/sq-m, n-tridecane (present in JP-4 jet fuel) was transported to a depth of 10 cm; at the end of the study (134 days), it was no longer detected(3).
Literature:
(1) US EPA; Estimation Program Interface (EPI) Suite. Ver. 4.11. Nov, 2012. Available from, as of Nov 11, 2015: http://www2.epa.gov/tsca-screening-tools (2) Swann RL et al; Res Rev 85: 23 (1983) (3) Ross WD et al; Environmental Fate and Biological Consequences of Chemicals Related to Air Force Activities. NTIS AD-A121 288/5. Dayton,OH: Monsanto Research Corp. pp. 173 (1982)
Vapor Pressure
Pressure
Reference
0.0375 mm Hg at 25 deg C
Haynes, W.M. (ed.). CRC Handbook of Chemistry and Physics. 95th Edition. CRC Press LLC, Boca Raton: FL 2014-2015, p. 15-21
MS-Links
MS-MS Spectrum 8253
MS-MS Spectrum 14925
MS-MS Spectrum 8254
MS-MS Spectrum 8252
MS-MS Spectrum 14924
MS-MS Spectrum 14926
1D-NMR-Links
1D NMR Spectrum 4220
1D NMR Spectrum 3940
Microorganisms emitting the compound
Kingdom
Species
Biological Function
Origin/Habitat
Reference
Bacteria
Azospirillum Brasilense Cd
promotion of performance of Chlorella sorokiniana Shih
culture collection DSMZ 1843
Amavizca et al. 2017
Bacteria
Bacillus Pumilus ES4
promotion of performance of Chlorella sorokiniana Shih
Amavizca et al. 2017
Bacteria
Escherichia Coli DH5a
promotion of performance of Chlorella sorokiniana Shih
Amavizca et al. 2017
Bacteria
Myxobacterium Spp.
n/a
Dickschat et al., 2004
Bacteria
Paenibacillus Polymyxa E681
n/a
Lee et al., 2012
Bacteria
Paenibacillus Sp. P4
na
rhizosphere of Marram grass in sandy dune soils, Netherlands
Garbeva et al., 2014
Bacteria
Pseudomonas Simiae AU
na
rhizosphere of a soybean field in the province of Rajasthan, India
Vaishnav et al., 2016
Method
Kingdom
Species
Growth Medium
Applied Method
Verification
Bacteria
Azospirillum Brasilense Cd
TSA
SPME-GC
no
Bacteria
Bacillus Pumilus ES4
TSA
SPME-GC
no
Bacteria
Escherichia Coli DH5a
TSA
SPME-GC
no
Bacteria
Myxobacterium Spp.
n/a
n/a
Bacteria
Paenibacillus Polymyxa E681
Tryptic soy agar
SPME coupled with GC-MS
Bacteria
Paenibacillus Sp. P4
sand containing artificial root exudates
GC/MS
No
Bacteria
Pseudomonas Simiae AU
Nutrient broth; King's B agar
GC/MS
No
Pentadecane
Mass-Spectra
Compound Details
Synonymous names
Pentadecane_Ramanathan &Gurudeeban
Pentadekan
Pentadecane
pentadecan
YCOZIPAWZNQLMR-UHFFFAOYSA-N
pentadecyl group
Medicinal Plant
N-PENTADECANE
Pentadecane, analytical standard
MYS
AC1L1ZHU
ACMC-1AVXR
AC1Q2W1H
Pentadecane, >=99%
Pentadecane, n-
C15H32
V0208
S0287
CTK2F3650
P0606
UNII-J3N6X3YK96 component YCOZIPAWZNQLMR-UHFFFAOYSA-N
UNII-CI87N1IM01 component YCOZIPAWZNQLMR-UHFFFAOYSA-N
16H6K2S8M2
HSDB 5729
LTBB002322
C08388
LP082233
LP001445
DTXSID6027268
NSC172781
STL280516
CHEMBL1234557
UNII-114P5I43UJ component YCOZIPAWZNQLMR-UHFFFAOYSA-N
DSSTox_CID_7268
CHEBI:28897
UNII-16H6K2S8M2
ZINC1531089
SC-73247
TL8004333
TRA0009260
DSSTox_GSID_27268
ANW-34476
AN-22063
MFCD00008990
UNII-FW7807707B component YCOZIPAWZNQLMR-UHFFFAOYSA-N
DSSTox_RID_78379
ghl.PD_Mitscher_leg0.43
LMFA11000006
NSC 172781
CH3(CH2)13CH3
TR-021671
RTR-021671
LS-101397
NSC-172781
AKOS015902386
BRN 1698194
FT-0637675
I14-19380
Tox21_300535
629-62-9
I14-100418
NCGC00164185-01
NCGC00164185-02
NCGC00254392-01
Pentadecane, >=98.0% (GC)
MCULE-1292711626
EINECS 211-098-1
CH3-[CH2]13-CH3
CAS-629-62-9
MolPort-003-933-014
4-01-00-00529 (Beilstein Handbook Reference)
896D4B7E-BF33-4D54-82CE-7360D88E8DC8
Microorganism:
Yes
IUPAC name
pentadecane
SMILES
CCCCCCCCCCCCCCC
Inchi
InChI=1S/C15H32/c1-3-5-7-9-11-13-15-14-12-10-8-6-4-2/h3-15H2,1-2H3
Formula
C
1
5
H
3
2
PubChem ID
12391
Molweight
212.421
LogP
7.13
Atoms
47
Bonds
46
H-bond Acceptor
0
H-bond Donor
0
Chemical Classification
Alkanes
mVOC Specific Details
Volatilization
The Henry's Law constant for n-pentadecane is estimated as 34.4 atm-cu m/mole(SRC) derived from its vapor pressure, 0.00492 mm Hg(1), and water solubility, 4X10-5 mg/L(2). This Henry's Law constant indicates that n-pentadecane is expected to volatilize rapidly from water surfaces(3). Based on this Henry's Law constant, the volatilization half-life from a model river (1 m deep, flowing 1 m/sec, wind velocity of 3 m/sec)(3) is estimated as 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)(3) is estimated as 5.8 days(SRC). However, volatilization from water surfaces is expected to be attenuated by adsorption to suspended solids and sediment in the water column. The estimated volatilization half-life from a model pond is 30 months if adsorption is considered(4). n-Pentadecane's estimated Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). n-Pentadecane is not expected to volatilize from dry soil surfaces based upon its vapor pressure(SRC).
Literature:
(1) Daubert TE, Danner RP; Physical and Thermodynamic Properties of Pure Dhemicals: Data Compilation. Design Institute for Physical Property Data, American Institute of Chemical Engineers. Washington, DC: Taylor & Francis, (1994) (2) Yalkowsky SH et al; Handbook of Aqueous Solubility Data. 2nd ed., Boca Raton, FL: CRC Press, p. 1081 (2010) (3) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (4) US EPA; EXAMS II Computer Simulation (1987)
Solubility
In water, 4.0X10-5 mg/L at 25 deg C
Literature:
Yalkowsky, S.H., He, Yan, Jain, P. Handbook of Aqueous Solubility Data Second Edition. CRC Press, Boca Raton, FL 2010, p. 806
Literature:
#Very soluble in ethyl ether, ethanol
Literature:
Haynes, W.M. (ed.). CRC Handbook of Chemistry and Physics. 95th Edition. CRC Press LLC, Boca Raton: FL 2014-2015, p. 3-436
Soil Adsorption
Using a structure estimation method based on molecular connectivity indices(1), the Koc of n-pentadecane can be estimated to be 29,200(SRC). According to a classification scheme(2), this estimated Koc value suggests that n-pentadecane is expected to be immobile in soil. In a study conducted to mimic a spill of 1.27 L/sq-m, n-pentadecane (present in JP-4 jet fuel) was transported to a depth of 50 cm; at the end of the study (134 days), it was still detected(3).
Literature:
(1) US EPA; Estimation Program Interface (EPI) Suite. Ver. 4.11. Nov, 2012. Available from, as of Nov 11, 2015: http://www2.epa.gov/tsca-screening-tools (2) Swann RL et al; Res Rev 85: 23 (1983) (3) Ross WD et al; Environmental Fate and Biological Consequences of Chemicals Related to Air Force Activities. NTIS AD-A121 288/5. Dayton,OH: Monsanto Research Corp. pp. 173 (1982)
Vapor Pressure
Pressure
Reference
4.92X10-3 mm Hg at 25 deg C
Daubert TE, Danner RP; Physical and Thermodynamic Properties of Pure Dhemicals: Data Compilation. Design Institute for Physical Property Data, American Institute of Chemical Engineers. Washington, DC: Taylor & Francis (1994)
MS-Links
MS-MS Spectrum 143044
MS-MS Spectrum 81836
MS-MS Spectrum 143045
MS-MS Spectrum 81834
MS-MS Spectrum 143043
MS-MS Spectrum 81835
1D-NMR-Links
1D NMR Spectrum 3558 - JEOL 90 MHz 1H NMR
1D NMR Spectrum 3693 - Varian 25.16 MHz 13C NMR
Microorganisms emitting the compound
Kingdom
Species
Biological Function
Origin/Habitat
Reference
Bacteria
Azospirillum Brasilense Cd
promotion of performance of Chlorella sorokiniana Shih
culture collection DSMZ 1843
Amavizca et al. 2017
Bacteria
Bacillus Pumilus ES4
promotion of performance of Chlorella sorokiniana Shih
Amavizca et al. 2017
Bacteria
Burkholderia Sacchari LMG 19450
n/a
Blom et al., 2011
Bacteria
Escherichia Coli DH5a
promotion of performance of Chlorella sorokiniana Shih
Amavizca et al. 2017
Bacteria
Pseudomonas Aurantiaca
n/a
Fernando et al., 2005
Bacteria
Pseudomonas Brassicacearum USB2104
na
rhizosphere of bean plants, southern Italy
Giorgio et al., 2015
Bacteria
Pseudomonas Chlororaphis
n/a
Fernando et al., 2005
Bacteria
Pseudomonas Corrugate
n/a
Fernando et al., 2005
Bacteria
Pseudomonas Fluorescens
n/a
Fernando et al., 2005
Bacteria
Pseudomonas Putida USB2105
na
rhizosphere of bean plants, southern Italy
Giorgio et al., 2015
Bacteria
Pseudomonas Simiae AU
na
rhizosphere of a soybean field in the province of Rajasthan, India
Vaishnav et al., 2016
Bacteria
Serratia Entomophilia A1MO2
n/a
Blom et al., 2011
Fungi
Fusarium Graminearum 15AcDON
n/a
Busko et al., 2014
Fungi
Fusarium Graminearum 15AcDON 1001ta
n/a
Busko et al., 2014
Fungi
Fusarium Graminearum 15AcDON ZFR 29
n/a
Busko et al., 2014
Fungi
Fusarium Graminearum 15AcDON_4
n/a
Busko et al., 2014
Fungi
Fusarium Graminearum 15AcDON_5
n/a
Busko et al., 2014
Fungi
Fusarium Graminearum 15AcDON_6
n/a
Busko et al., 2014
Fungi
Fusarium Graminearum 15AcDON_7
n/a
Busko et al., 2014
Fungi
Fusarium Graminearum 15AcDON_8
n/a
Busko et al., 2014
Fungi
Fusarium Graminearum 15AcDON_9
n/a
Busko et al., 2014
Fungi
Fusarium Graminearum 3AcDON 1002t
n/a
Busko et al., 2014
Fungi
Fusarium Graminearum 3AcDON 11791
n/a
Busko et al., 2014
Fungi
Fusarium Graminearum 3AcDON 1509
n/a
Busko et al., 2014
Fungi
Fusarium Graminearum 3AcDON 8046
n/a
Busko et al., 2014
Fungi
Fusarium Graminearum 3AcDON NRRL38369
n/a
Busko et al., 2014
Fungi
Fusarium Graminearum 3AcDON NRRL6394
n/a
Busko et al., 2014
Fungi
Fusarium Graminearum 3AcDON ZFR 15
n/a
Busko et al., 2014
Fungi
Fusarium Graminearum 3AcDON ZFR 37
n/a
Busko et al., 2014
Fungi
Fusarium Graminearum 3AcDON ZFR 51
n/a
Busko et al., 2014
Fungi
Fusarium Graminearum NIV
n/a
Busko et al., 2014
Fungi
Fusarium Graminearum NIV 357
n/a
Busko et al., 2014
Fungi
Fusarium Graminearum NIV ZFR 119
n/a
Busko et al., 2014
Fungi
Fusarium Graminearum NIV ZFR 23
n/a
Busko et al., 2014
Fungi
Fusarium Graminearum NIV ZFR 48
n/a
Busko et al., 2014
Fungi
Fusarium Graminearum NIV_5
n/a
Busko et al., 2014
Fungi
Fusarium Graminearum NIV_6
n/a
Busko et al., 2014
Fungi
Fusarium Graminearum NIV_7
n/a
Busko et al., 2014
Fungi
Fusarium Graminearum NIV_8
n/a
Busko et al., 2014
Fungi
Trichoderma Harzianum T-E5 CCTCC AF2012011
n/a
Zhang et al., 2014
Method
Kingdom
Species
Growth Medium
Applied Method
Verification
Bacteria
Azospirillum Brasilense Cd
TSA
SPME-GC
no
Bacteria
Bacillus Pumilus ES4
TSA
SPME-GC
no
Bacteria
Burkholderia Sacchari LMG 19450
LB, MS
Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria
Escherichia Coli DH5a
TSA
SPME-GC
no
Bacteria
Pseudomonas Aurantiaca
n/a
n/a
Bacteria
Pseudomonas Brassicacearum USB2104
King's B Agar
SPME-GC/MS
No
Bacteria
Pseudomonas Chlororaphis
n/a
n/a
Bacteria
Pseudomonas Corrugate
n/a
n/a
Bacteria
Pseudomonas Fluorescens
n/a
n/a
Bacteria
Pseudomonas Putida USB2105
King's B Agar
SPME-GC/MS
No
Bacteria
Pseudomonas Simiae AU
Nutrient broth; King's B agar
GC/MS
No
Bacteria
Serratia Entomophilia A1MO2
n/a
Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Fungi
Fusarium Graminearum 15AcDON
yeast extract sucrose agar
SPME/GC-MS
Fungi
Fusarium Graminearum 15AcDON 1001ta
yeast extract sucrose agar
SPME/GC-MS
Fungi
Fusarium Graminearum 15AcDON ZFR 29
yeast extract sucrose agar
SPME/GC-MS
Fungi
Fusarium Graminearum 15AcDON_4
yeast extract sucrose agar
SPME/GC-MS
Fungi
Fusarium Graminearum 15AcDON_5
yeast extract sucrose agar
SPME/GC-MS
Fungi
Fusarium Graminearum 15AcDON_6
yeast extract sucrose agar
SPME/GC-MS
Fungi
Fusarium Graminearum 15AcDON_7
yeast extract sucrose agar
SPME/GC-MS
Fungi
Fusarium Graminearum 15AcDON_8
yeast extract sucrose agar
SPME/GC-MS
Fungi
Fusarium Graminearum 15AcDON_9
yeast extract sucrose agar
SPME/GC-MS
Fungi
Fusarium Graminearum 3AcDON 1002t
yeast extract sucrose agar
SPME/GC-MS
Fungi
Fusarium Graminearum 3AcDON 11791
yeast extract sucrose agar
SPME/GC-MS
Fungi
Fusarium Graminearum 3AcDON 1509
yeast extract sucrose agar
SPME/GC-MS
Fungi
Fusarium Graminearum 3AcDON 8046
yeast extract sucrose agar
SPME/GC-MS
Fungi
Fusarium Graminearum 3AcDON NRRL38369
yeast extract sucrose agar
SPME/GC-MS
Fungi
Fusarium Graminearum 3AcDON NRRL6394
yeast extract sucrose agar
SPME/GC-MS
Fungi
Fusarium Graminearum 3AcDON ZFR 15
yeast extract sucrose agar
SPME/GC-MS
Fungi
Fusarium Graminearum 3AcDON ZFR 37
yeast extract sucrose agar
SPME/GC-MS
Fungi
Fusarium Graminearum 3AcDON ZFR 51
yeast extract sucrose agar
SPME/GC-MS
Fungi
Fusarium Graminearum NIV
yeast extract sucrose agar
SPME/GC-MS
Fungi
Fusarium Graminearum NIV 357
yeast extract sucrose agar
SPME/GC-MS
Fungi
Fusarium Graminearum NIV ZFR 119
yeast extract sucrose agar
SPME/GC-MS
Fungi
Fusarium Graminearum NIV ZFR 23
yeast extract sucrose agar
SPME/GC-MS
Fungi
Fusarium Graminearum NIV ZFR 48
yeast extract sucrose agar
SPME/GC-MS
Fungi
Fusarium Graminearum NIV_5
yeast extract sucrose agar
SPME/GC-MS
Fungi
Fusarium Graminearum NIV_6
yeast extract sucrose agar
SPME/GC-MS
Fungi
Fusarium Graminearum NIV_7
yeast extract sucrose agar
SPME/GC-MS
Fungi
Fusarium Graminearum NIV_8
yeast extract sucrose agar
SPME/GC-MS
Fungi
Trichoderma Harzianum T-E5 CCTCC AF2012011
Minimal media
SPME/GC-MS
2-(4-methylcyclohex-3-en-1-yl)propan-2-ol
Mass-Spectra
Compound Details
Synonymous names
Monocyclic terpenealcohols
CARVOMENTHENOL
Terpineol schlechthin
TERPINEOLS
Terpenol
Terpineol
WUOACPNHFRMFPN-UHFFFAOYSA-N
alpha-Terpinenol
alpha-TERPINEOL
Terpene alcohol
Terpineol Normal
alpha-Terpineol, primary pharmaceutical reference standard
TERPINEOL OR
alpha-Terpineol, AldrichCPR
alpha-Terpineol, analytical standard
dl-alpha-Terpineol
TERPINEOL, ALPHA
DL a-terpineol
Terpineol, mixed isomers
1-alpha-terpineol
Mixture of p-methenols
Terpineol (natural)
.alpha.-Terpineol
Alpha-Terpineol, Mixture of Isomers
Terpilenol, alpha-
AC1L29B5
alpha-Terpineol (natural)
KSC486Q4B
Terpineol 350
SCHEMBL28466
CTK3I6840
V0385
CHEMBL449810
NSC21449
PC 593
C16772
CCRIS 3204
HSDB 5316
1-.alpha.-Terpineol
1-Menthene-8-ol
AK122298
DTXSID5026625
FEMA Number 3045
LS-3106
NSC403665
OR034447
OR126371
OR342936
OR343294
SBB061191
4-Trimethyl-3-cyclohexene-1-methanol
CHEBI:22469
DSSTox_CID_6625
AN-18294
AN-19422
AN-24486
DSSTox_GSID_26625
DSSTox_GSID_40775
NSC 21449
NSC-21449
SC-46794
alpha-Terpineol, 90%, technical grade
Caswell No. 823
DSSTox_RID_78167
DSSTox_RID_79596
MFCD00001557
MFCD00166983
1-p-Menthen-8-ol
AI3-00275
alpha,alpha,4-Trimethyl-3-cyclohexene-1-methanol
KB-223071
LS-148797
NSC-403665
ST24039469
ST50824481
TR-030336
AKOS015840815
EPA Pesticide Chemical Code 067005
J-500272
Menth-1-en-8-ol
W-100076
BRN 1906604
FEMA No. 3045
FT-0622202
FT-0698995
98-55-5
I14-51686
d-1-p-Menthen-8-ol
p-Menth-1-en-8-ol
Tox21_112118
Tox21_200112
Tox21_302298
(+)-.alpha.-Terpineol
CAS-98-55-5
1-Methyl-4-isopropyl-1-cyclohexene-8-ol
2438-12-2
3-Cyclohexene-1-methanol,.alpha.4-trimethyl-
8000-41-7
8031-32-1
MCULE-9798755896
NCGC00164431-01
NCGC00248528-01
NCGC00255464-01
NCGC00257666-01
1-Methyl-4-isopropyl-1-cyclohexen-8-ol
3-Cyclohexene-1-methanol, alpha,alpha,4-trimethyl-
EINECS 202-680-6
EINECS 219-448-5
EINECS 232-268-1
p-Menth- 1-en-8-ol
11103-96-1
22347-88-2
37195-01-0
CAS-8000-41-7
SR-01000944873
2-(4-Methyl-3-cyclohexenyl)-2-propanol
2-(4-methylcyclohex-3-enyl)propan-2-ol
3-Cyclohexene-1-methanol, ?,?,4-trimethyl-
MolPort-002-042-108
(1)-alpha,alpha,4-Trimethylcyclohex-3-ene-1-methanol
SR-01000944873-1
68540-43-2 (hydrochloride salt)
(1R)-a,a,4-trimethyl-3-cyclohexene-1-methanol
3-Cyclohexene-1-methanol, .alpha.,.alpha.4-trimethyl-
2-(4-methylcyclohex-3-en-1-yl)propan-2-ol
3-Cyclohexene-1-methanol, .alpha.,.alpha.,4-trimethyl-
2-(4-methyl-1-cyclohex-3-enyl)-propan-2-ol
3-Cyclohexene-1-methanol, ?,?,4-trimethyl-, (R)-
3-Cyclohexene-1-methanol, ?,?,4-trimethyl-, (S)-
3-Cyclohexene-1-methanol, .alpha.,.alpha.,4-trimethyl-, (S)-
3-Cyclohexene-1-methanol, .alpha.,.alpha.,4-trimethyl-, (1R)-
3-Cyclohexene-1-methanol, .alpha.,.alpha.,4-trimethyl-, (1S)-
3-Cyclohexene-1-methanol, .alpha.,.alpha.,4-trimethyl-, sodium salt, (1S)-
3-Cyclohexene-1-methanol, .alpha.,.alpha.,4-trimethyl-, sodium salt (1:1), (1S)-
Microorganism:
Yes
IUPAC name
2-(4-methylcyclohex-3-en-1-yl)propan-2-ol
SMILES
CC1=CCC(CC1)C(C)(C)O
Inchi
InChI=1S/C10H18O/c1-8-4-6-9(7-5-8)10(2,3)11/h4,9,11H,5-7H2,1-3H3
Formula
C
1
0
H
1
8
O
PubChem ID
17100
Molweight
154.253
LogP
2.17
Atoms
29
Bonds
29
H-bond Acceptor
1
H-bond Donor
1
Chemical Classification
Alcohols
terpenes
mVOC Specific Details
Volatilization
The Henry's Law constant for alpha-terpineol is reported as 2.23X10-6 atm-cu m/mole(1). This Henry's Law constant indicates that alpha-terpineol 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 20 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 150 days(SRC). alpha-Terpineol's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). alpha-Terpineol is not expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 0.0423 mm Hg at 24 deg C(3).
Literature:
(1) Copolovici LO, Niinemets U; Chemosphere 61: 1390-400 (2005) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (3) Li J, Perdue, EM; Preprints of Papers Presented at the 209th ACS National Meeting, Anaheim, CA, April 2-7, 1995, 35: 134-7 (1995)
Solubility
1:8 OR MORE IN 50% ALCOHOL; SOL IN PROPYLENE GLYCOL
Literature:
Fenaroli's Handbook of Flavor Ingredients. Volume 2. Edited, translated, and revised by T.E. Furia and N. Bellanca. 2nd ed. Cleveland: The Chemical Rubber Co., 1975., p. 522
Literature:
#Very soluble in benzene, acetone
Literature:
Lide, D.R. CRC Handbook of Chemistry and Physics 88TH Edition 2007-2008. CRC Press, Taylor & Francis, Boca Raton, FL 2007, p. 3-468
Literature:
#Very soluble in alcohol, ether
Literature:
Lewis, R.J. Sr. (ed) Sax's Dangerous Properties of Industrial Materials. 12th Edition. Wiley-Interscience, Wiley & Sons, Inc. Hoboken, NJ. 2012., p. 4151
Literature:
#In water, 7100 mg/L at 25 deg C
Literature:
Li J, Perdue EM; Preprints of Papers Presented at the 209th ACS National Meeting, Anaheim, CA, April 2-7, 1995, 35: 134-7 (1995)
Soil Adsorption
Using a structure estimation method based on molecular connectivity indices(1), the Koc of alpha-terpineol can be estimated to be 80(SRC). According to a classification scheme(2), this estimated Koc value suggests that alpha-terpineol is expected to have high mobility in soil.
Literature:
(1) US EPA; Estimation Program Interface (EPI) Suite. Ver. 4.1. Nov, 2012. Available from, as of June 29, 2015: http://www.epa.gov/oppt/exposure/pubs/episuitedl.htm (2) Swann RL et al; Res Rev 85: 17-28 (1983)
Vapor Pressure
Pressure
Reference
0.0423 mm Hg at 24 deg C
Li J, Perdue EM; Preprints of Papers Presented at the 209th ACS National Meeting, Anaheim, CA, April 2-7, 1995, 35: 134-7 (1995)
Microorganisms emitting the compound
Kingdom
Species
Biological Function
Origin/Habitat
Reference
Fungi
Hypoxylon Antochroum Blaci
na
endophytic in Bursera lancifolia
Ulloa-BenÃtez et al., 2016
Fungi
Piptoporus Betulinus
na
Sachsenwald near Hamburg
Rösecke et al., 2000
Bacteria
Cytophaga-Flavobacterium-Bacteroides Group Strain ARK 10063
n/a
Dickschat et al., 2005_3
Bacteria
Cytophaga-Flavobacterium-Bacteroides Group Strain ARK 10267
n/a
Dickschat et al., 2005_3
Bacteria
Pseudomonas Fragi 25P
n/a
Ercolini et al., 2009
Bacteria
Serratia Proteamaculans 42M
n/a
Ercolini et al., 2009
Bacteria
Stigmatella Aurantiaca DW4/3-1
n/a
Dickschat et al., 2005_5
Bacteria
Stigmatella Aurantiaca Sg A15
n/a
Dickschat et al., 2005_5
Bacteria
Bacillus Pumilus ES4
promotion of performance of Chlorella sorokiniana Shih
Amavizca et al. 2017
Bacteria
Escherichia Coli DH5a
promotion of performance of Chlorella sorokiniana Shih
Amavizca et al. 2017
Fungi
Antrodia Cinnamomea ATCC 200183
na
na
Lu et al., 2014
Fungi
Ganoderma Lucidum
na
saprophytic on deciduous trees
Ziegenbein et al., 2006
Fungi
Spongiporus Leucomallellus
na
saprophytic mostly on wet, old pines
Ziegenbein et al., 2006
Bacteria
Bacillus Simplex
Reduction of movement or death of Panagrelleus redivivus and Bursaphelenchus xylophilus.
Gu et al., 2007
Bacteria
Bacillus Subtilis
Reduction of movement or death of Panagrelleus redivivus and Bursaphelenchus xylophilus.
Gu et al., 2007
Bacteria
Bacillus Weihenstephanensis
Reduction of movement or death of Panagrelleus redivivus and Bursaphelenchus xylophilus.
Gu et al., 2007
Bacteria
Microbacterium Oxydans
Reduction of movement or death of Panagrelleus redivivus and Bursaphelenchus xylophilus.
Gu et al., 2007
Bacteria
Serratia Marcescens
Reduction of movement or death of Panagrelleus redivivus and Bursaphelenchus xylophilus.
Gu et al., 2007
Bacteria
Stenotrophomonas Maltophilia
Reduction of movement or death of Panagrelleus redivivus and Bursaphelenchus xylophilus.
Gu et al., 2007
Bacteria
Streptomyces Lateritius
Reduction of movement or death of Panagrelleus redivivus and Bursaphelenchus xylophilus.
Gu et al., 2007
Method
Kingdom
Species
Growth Medium
Applied Method
Verification
Fungi
Hypoxylon Antochroum Blaci
PDA/WA + 500 mg l^-1 Chloramphenicol
SPME-GC/MS
No
Fungi
Piptoporus Betulinus
na
GC/MS
No
Bacteria
Cytophaga-Flavobacterium-Bacteroides Group Strain ARK 10063
n/a
n/a
Bacteria
Cytophaga-Flavobacterium-Bacteroides Group Strain ARK 10267
n/a
n/a
Bacteria
Pseudomonas Fragi 25P
n/a
n/a
Bacteria
Serratia Proteamaculans 42M
n/a
n/a
Bacteria
Stigmatella Aurantiaca DW4/3-1
n/a
n/a
Bacteria
Stigmatella Aurantiaca Sg A15
n/a
n/a
Bacteria
Bacillus Pumilus ES4
TSA
SPME-GC
no
Bacteria
Escherichia Coli DH5a
TSA
SPME-GC
no
Fungi
Antrodia Cinnamomea ATCC 200183
PDA
GC/MS
Yes
Fungi
Ganoderma Lucidum
na
GC/MS
No
Fungi
Spongiporus Leucomallellus
na
GC/MS
No
Bacteria
Bacillus Simplex
n/a
n/a
Bacteria
Bacillus Subtilis
n/a
n/a
Bacteria
Bacillus Weihenstephanensis
n/a
n/a
Bacteria
Microbacterium Oxydans
n/a
n/a
Bacteria
Serratia Marcescens
n/a
n/a
Bacteria
Stenotrophomonas Maltophilia
n/a
n/a
Bacteria
Streptomyces Lateritius
n/a
n/a
3-methylbutyl Acetate
Mass-Spectra
Compound Details
Synonymous names
Isoamylazetat
acetate d'isopentyle
Isoamylester kyseliny octove
Isopentyl ethanoate
acetate d'isoamyle
Isoamyl ethanoate
Isopentyl acetate
MLFHJEHSLIIPHL-UHFFFAOYSA-N
Amylacetic ester
beta-Methylbutyl acetate
ISOAMYL ACETATE
Isopentyl Alcohol Acetate
Bananan Oil
Isopentyl acetate, analytical standard
pear essence
2-Methylbutyl ethanoate
3-Methylbutyl ethanoate
Amyl acetate ester
Banana oil
Isopentyl ester acetic acid
3-Methylbutyl acetate
AC1L1LAP
Acetic Acid Isoamyl Ester
beta-Methyl butyl acetate
Iso-amyl acetate
Isoamyl acetate
Isopentyl alcohol, acetate
Pear oil
ACMC-1BTOS
I-Amyl acetate
Iso Amyl Acetate Natural
acetate de 3-methylbutyle
Acetic acid, isopentyl ester
Amyl acetate, common
Nat. Isoamyl Acetate
Acetic acid 3-methylbutyl ester
Acetic acid, isoamyl ester
Isoamylester kyseliny octove [Czech]
Isoamyl acetate (natural)
KSC176A6P
7794AF
CHEMBL42013
NSC9260
SCHEMBL27086
3-Methylbutyl ester of acetic acid
A0033
A0264
CTK0H6067
QSPL 103
.beta.-Methyl butyl acetate
3-Methyl butyl ester acetic acid
acetic acid 3-methyl butyl ester
Acetic Acid 3-Methyl-Butyl Ester
Acetic acid, 3-methylbutyl ester
LS-687
RL01089
3-Methyl-1-butanol acetate
3-Methyl-1-butanyl acetate
C12296
CCRIS 6051
HMS2270G21
HSDB 1818
Isopentyl acetate, anhydrous, >=99%
Jargonelle pear essence (Salt/Mix)
ZINC388082
3-Methyl-1-butyl acetate
DTXSID9025453
FEMA Number 2055
Jsp001596
NSC 9260
NSC-9260
OR033982
SBB040873
STL280371
ZB011273
A805166
CHEBI:31725
DSSTox_CID_5453
AN-22930
ANW-18175
CJ-03104
DSSTox_GSID_25453
FCH1113855
KB-52710
SC-22806
TRA0038611
3-Methyl-1-butanol, acetate
DSSTox_RID_77792
Isopentyl acetate, LR, >=95%
Isopentyl acetate, reagent grade, 98%
MFCD00008946
ZINC00388082
3-methyl-but-1-yl acetate
AI3-00576
RTR-003728
ST50214469
TR-003728
AKOS000269068
I14-2590
J-004996
BRN 1744750
FEMA No. 2055
FT-0621746
MLS002454411
SMR001253743
Z135787824
Tox21_201257
Tox21_300373
123-92-2
UNII-Z135787824
Isoamyl acetate, >=95%, FCC, FG
Isopentyl acetate, SAJ special grade, >=98.0%
WLN: 1Y1 & 2OV1
1-Butanol, 3-methyl-, acetate
Isopentyl acetate, SAJ first grade, >=93.0%
MCULE-3274854886
NCGC00091500-01
NCGC00091500-02
NCGC00091500-03
NCGC00254385-01
NCGC00258809-01
CAS-123-92-2
EINECS 204-662-3
29732-50-1
Isoamyl acetate, natural, >=97%, FCC, FG
Isoamyl acetate, natural, 70% isoamyl acetate basis, >=97%
MolPort-000-872-035
1-Butanol, 3-methyl-, 1-acetate
CH3C(O)O(CH2)2CH(CH3)2
In Commercial practice amyl invariably means isoamyl, unless it is prefaced by the n- for normal
Isopentyl acetate, 99%, cont. ca 10% other isomers
189067-EP2269986A1
4-02-00-00157 (Beilstein Handbook Reference)
Microorganism:
Yes
IUPAC name
3-methylbutyl acetate
SMILES
CC(C)CCOC(=O)C
Inchi
InChI=1S/C7H14O2/c1-6(2)4-5-9-7(3)8/h6H,4-5H2,1-3H3
Formula
C
7
H
1
4
O
2
PubChem ID
31276
Molweight
130.187
LogP
1.53
Atoms
23
Bonds
22
H-bond Acceptor
1
H-bond Donor
0
Chemical Classification
Esters
mVOC Specific Details
Volatilization
The Henry's Law constant for isoamyl acetate is 5.87x10-4 atm-cu m/mole. This Henry's Law constant indicates that isoamyl acetate 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)(3) is estimated as 2 hours(SRC). The volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec)(3) is estimated as 5 days(SRC). Isoamyl acetate's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). The potential for volatilization of isoamyl acetate from dry soil surfaces may exist(SRC) based upon a vapor pressure of 5.6 mm Hg(4).
Literature:
(1) Hine J, Mookerjee PK; J Org Chem 40: 292-298 (1975) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (3) US EPA; Estimation Program Interface (EPI) Suite. Ver. 4.1. Nov, 2012. Available from, as of June 23, 2015: http://www.epa.gov/oppt/exposure/pubs/episuitedl.htm (4) Daubert TE, Danner RP; Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, DC: Taylor and Francis (1995)
Soil Adsorption
The Koc of isoamyl acetate is estimated as 130(SRC), using a log Kow of 2.25(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that isoamyl is expected to have high mobility in soil.
Literature:
(1) Daylight; Daylight Chemical Information Systems, ClogP on-line. Available from, as of Jun 24, 2015: http://www.daylight.com/ (2) US EPA; Estimation Program Interface (EPI) Suite. Ver. 4.1. Nov, 2012. Available from, as of June 23, 2015: http://www.epa.gov/oppt/exposure/pubs/episuitedl.htm (3) Swann RL et al; Res Rev 85: 17-28 (1983)
Vapor Pressure
Pressure
Reference
5.6 mm Hg at 25 deg C /from experimentally derived coefficients/
Daubert, T.E., R.P. Danner. Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, D.C.: Taylor and Francis, 1989.
MS-Links
MS-MS Spectrum 162761
MS-MS Spectrum 97950
MS-MS Spectrum 162760
MS-MS Spectrum 162759
MS-MS Spectrum 97952
MS-MS Spectrum 97951
1D-NMR-Links
1D NMR Spectrum 2897 - NEVA 15.09 MHz 13C NMR
1D NMR Spectrum 2203 - JEOL 400 MHz 1H NMR
Microorganisms emitting the compound
Kingdom
Species
Biological Function
Origin/Habitat
Reference
Fungi
Muscodor Crispans
n/a
Mitchell et al., 2010
Fungi
Muscodor Albus CZ-620
n/a
Corcuff et al., 2011
Bacteria
Escherichia Coli
n/a
Tait et al., 2014
Bacteria
Klebsiella Pneumoniae
n/a
Tait et al., 2014
Bacteria
Staphylococcus Aureus
n/a
Tait et al., 2014
Fungi
Xylaria Sp.
na
Haematoxylon brasiletto, Morelos, Mexico
Sánchez-Ortiz et al., 2016
Bacteria
Citrobacter Sp.
n/a
Schulz and Dickschat, 2007
Bacteria
Klebsiella Sp.
n/a
Schulz and Dickschat, 2007
Bacteria
Xanthomonas Campestris Pv. Vesicatoria 85-10
n/a
Weise et al., 2012
Fungi
Penicillium Commune Pitt
na
in dry-cured meat products, cheese
Sunesson et al., 1995
Fungi
Hansenula Holstii
whole beetles, beetle guts, loblolly pine
Brand et al. 1977
Fungi
Tuber Borchii
T. melanosporum, T. borchii were collected from northern Italy (Piedmont) and T. indicum from Yunnan and Sichuan Provinces (China).
Splivallo et al., 2007b
Bacteria
Azospirillum Brasilense Cd
promotion of performance of Chlorella sorokiniana Shih
culture collection DSMZ 1843
Amavizca et al. 2017
Bacteria
Bacillus Pumilus ES4
promotion of performance of Chlorella sorokiniana Shih
Amavizca et al. 2017
Bacteria
Escherichia Coli DH5a
promotion of performance of Chlorella sorokiniana Shih
Amavizca et al. 2017
Bacteria
Bacillus Amyloliquefaciens IN937a
n/a
Lee et al., 2012
Bacteria
Paenibacillus Polymyxa Sb3-1
collection TU Graz
Rybakova et al. 2017
Bacteria
Serratia Proteamaculans 42M
n/a
Ercolini et al., 2009
Fungi
Trichoderma Atroviride
na
water damaged buildings, Belgium
Polizzi et al., 2012
Method
Kingdom
Species
Growth Medium
Applied Method
Verification
Fungi
Muscodor Crispans
potato dextrose agar
SPME-GC-MS
Fungi
Muscodor Albus CZ-620
n/a
Headspace sampler/GC-MS
Bacteria
Escherichia Coli
BHI Broth/ TS Broth/Glucose EF base broth
GC-MS /Polar and non-polar GC Column
Bacteria
Klebsiella Pneumoniae
BHI Broth/ TS Broth/Glucose EF base broth
GC-MS /Polar and non-polar GC Column
Bacteria
Staphylococcus Aureus
BHI Broth/ TS Broth/Glucose EF base broth
GC-MS /Polar and non-polar GC Column
Fungi
Xylaria Sp.
PDA medium
SPME-GC/MS
Yes
Bacteria
Citrobacter Sp.
n/a
n/a
Bacteria
Klebsiella Sp.
n/a
n/a
Bacteria
Xanthomonas Campestris Pv. Vesicatoria 85-10
NBII
Closed airflow-system/GC-MS and PTR-MS
Fungi
Penicillium Commune Pitt
DG18,MEA
GC/MS
Fungi
Hansenula Holstii
PYG
GC-MS
no
Fungi
Tuber Borchii
Yes
Bacteria
Azospirillum Brasilense Cd
TSA
SPME-GC
no
Bacteria
Bacillus Pumilus ES4
TSA
SPME-GC
no
Bacteria
Escherichia Coli DH5a
TSA
SPME-GC
no
Bacteria
Bacillus Amyloliquefaciens IN937a
Tryptic soy agar
SPME coupled with GC-MS
Bacteria
Paenibacillus Polymyxa Sb3-1
GC-MS / SPME
no
Bacteria
Serratia Proteamaculans 42M
n/a
n/a
Fungi
Trichoderma Atroviride
malt extract agar; potato dextrose agar; water agar; yeast extract agar; Czapek agar
SPME-GC/MS
No
2-methylpentanal
Mass-Spectra
Compound Details
Synonymous names
Methylpentaldehyde
alpha-Methylvaleraldehyde
alpha-Methylpentanal
alpha-Methylpentenal
Methyl valeraldehyde
FTZILAQGHINQQR-UHFFFAOYSA-N
FTZILAQGHINQQR-UHFFFAOYSA-
2-METHYLPENTALDEHYDE
2-Methylvaleraldehyde
2-Methylpentanal
2-Methylvaleraldehyde, Redistilled
2-Formylpentane
2-Methylpental
2-Methylvaleric aldehyde
2-METHYL VALERALDEHYDE
AC1Q2UJK
.alpha.-Methylpentanal
.alpha.-Methylpentenal
2-methyl-pentanal
2-methyl pentanal
2-Methyl-n-valeraldehyde
.alpha.-Methyl valeraldehyde
Pentanal, methyl-
KSC174O5H
AC1L1L84
I923
UN2367
SCHEMBL43746
M0596
CTK0H4753
Valeraldehyde, 2-methyl-
RL01060
RP18711
NSC49351
2-methylpentan-1-al
ACMC-209ao8
2-Methylpentanal, >=97%
LTBB002901
HSDB 1129
UN 2367
2-Methylpentanal, 98%
OR019841
Pentanal, 2-methyl-
FEMA Number 3413
LP091559
DTXSID9021978
CHEMBL2270061
CHEBI:89986
DSSTox_CID_1978
n-C3H7CH(CH3)CHO
NSC 49351
NSC-49351
KB-25146
DSSTox_GSID_21978
SC-47138
ANW-18102
AN-22904
MFCD00006986
RTR-003663
LS-101467
DB-041709
TR-003663
AI3-25464
W-108416
I14-7786
AKOS000121097
FT-0645766
FEMA No. 3413
Tox21_303754
123-15-9
F2190-0605
alpha-Methylvaleraldehyde [UN2367] [Flammable liquid]
MCULE-9756444218
Valeraldehyde, 2-methyl- (8CI)
NCGC00356941-01
CAS-123-15-9
EINECS 204-605-2
alpha-Methylvaleraldehyde [UN2367] [Flammable liquid]
73513-30-1
69685-10-5
MolPort-001-783-401
InChI=1/C6H12O/c1-3-4-6(2)5-7/h5-6H,3-4H2,1-2H3
Microorganism:
Yes
IUPAC name
2-methylpentanal
SMILES
CCCC(C)C=O
Inchi
InChI=1S/C6H12O/c1-3-4-6(2)5-7/h5-6H,3-4H2,1-2H3
Formula
C
6
H
1
2
O
PubChem ID
31245
Molweight
100.161
LogP
1.75
Atoms
19
Bonds
18
H-bond Acceptor
1
H-bond Donor
0
Chemical Classification
aldehydes
mVOC Specific Details
Boiling Point
Degree
Reference
117 deg C
Lide, D.R. (ed.). CRC Handbook of Chemistry and Physics. 75th ed. Boca Raton, Fl: CRC Press Inc., 1994-1995., p. 3-239
Volatilization
The Henry's Law constant for 2-methylpentaldehyde is estimated as 3.7X10-4 atm-cu m/mole(SRC) using a fragment constant estimation method(1). This value indicates that 2-methylpentaldehyde will volatilize from water surfaces(2,SRC). Based on this Henry's Law constant, the volatilization half-life from a model river (1 m deep, flowing 1 m/sec, wind velocity of 3 m/sec) is estimated as approximately 5.3 hours(2,SRC). The volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec) is estimated as approximately 4.7 days(2,SRC). 2-Methylpentaldehyde's vapor pressure, 17.9 mm Hg(3,SRC) and Henry's Law constant(1,SRC) indicate that volatilization from dry and moist soil may occur(SRC).
Literature:
(1) Meylan WM, Howard PH; Environ Toxicol Chem 10: 1283-93 (1991) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (3) Lyman WJ; p 31 in Environmental Exposure From Chemicals Vol I, Neely WB, Blau GE(eds), Boca Raton, FL: CRC Press (1985)
Soil Adsorption
The Koc of 2-methylpentaldehyde is estimated as approximately 44(SRC), using an experimental water solubility of 4200 mg/L at 25 deg C(1) and a regression-derived equation(2,SRC). According to a recommended classification scheme(3), this estimated Koc value suggests that 2-methylpentaldehyde has very high mobility in soil(SRC).
Literature:
(1) Lewis RJ Sr; Hawley's Condensed Chemical Dictionary 12th ed NY,NY: Van Nostrand Rheinhold Co pg. 776 (1993) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington DC: Amer Chem Soc pp. 4-9 (1990) (3) Swann RL et al; Res Rev 85: 23 (1983)
MS-Links
MS-MS Spectrum 146518
MS-MS Spectrum 146519
MS-MS Spectrum 84625
MS-MS Spectrum 84624
MS-MS Spectrum 146517
MS-MS Spectrum 84626
Microorganisms emitting the compound
Kingdom
Species
Biological Function
Origin/Habitat
Reference
Bacteria
Azospirillum Brasilense Cd
promotion of performance of Chlorella sorokiniana Shih
culture collection DSMZ 1843
Amavizca et al. 2017
Bacteria
Bacillus Pumilus ES4
promotion of performance of Chlorella sorokiniana Shih
Amavizca et al. 2017
Bacteria
Escherichia Coli DH5a
promotion of performance of Chlorella sorokiniana Shih
Amavizca et al. 2017
Fungi
Tuber Aestivum
na
Tarsul (as normal forest); Daix (man made orchard)
Molinier et al., 2015
Fungi
Tuber Melanosporum
n/a
Splivallo et al., 2007
Method
Kingdom
Species
Growth Medium
Applied Method
Verification
Bacteria
Azospirillum Brasilense Cd
TSA
SPME-GC
no
Bacteria
Bacillus Pumilus ES4
TSA
SPME-GC
no
Bacteria
Escherichia Coli DH5a
TSA
SPME-GC
no
Fungi
Tuber Aestivum
na
SPME-GC/MS
No
Fungi
Tuber Melanosporum
n/a
n/a
Decan-2-ol
Mass-Spectra
Compound Details
Synonymous names
ACUZDYFTRHEKOS-UHFFFAOYSA-N
Methyl-n-octylcarbinol
2-Hydroxydecane
Methyl-n-octyl carbinol
ACMC-1BOVC
2-DECANOL
Decanol-2
2-Decyl Alcohol
AC1L23FT
Decan-2-ol
CHEMBL46477
5773AF
CTK0H5869
SCHEMBL161083
NSC67349
LP002560
ANW-16366
CC-10372
NSC-67349
NSC 67349
C-33917
MFCD00004594
2-Decanol, 98%
AI3-11545
RT-000261
J-002686
AKOS009031496
FT-0612134
I14-53252
NCGC00166009-01
1120-06-5
EINECS 214-296-6
Microorganism:
Yes
IUPAC name
decan-2-ol
SMILES
CCCCCCCCC(C)O
Inchi
InChI=1S/C10H22O/c1-3-4-5-6-7-8-9-10(2)11/h10-11H,3-9H2,1-2H3
Formula
C
1
0
H
2
2
O
PubChem ID
14254
Molweight
158.285
LogP
3.44
Atoms
33
Bonds
32
H-bond Acceptor
1
H-bond Donor
1
Chemical Classification
alcohols
mVOC Specific Details
Microorganisms emitting the compound
Kingdom
Species
Biological Function
Origin/Habitat
Reference
Bacteria
Azospirillum Brasilense Cd
promotion of performance of Chlorella sorokiniana Shih
culture collection DSMZ 1843
Amavizca et al. 2017
Bacteria
Bacillus Pumilus ES4
promotion of performance of Chlorella sorokiniana Shih
Amavizca et al. 2017
Bacteria
Escherichia Coli DH5a
promotion of performance of Chlorella sorokiniana Shih
Amavizca et al. 2017
Bacteria
Paenibacillus Polymyxa Sb3-1
collection TU Graz
Rybakova et al. 2017
Method
Kingdom
Species
Growth Medium
Applied Method
Verification
Bacteria
Azospirillum Brasilense Cd
TSA
SPME-GC
no
Bacteria
Bacillus Pumilus ES4
TSA
SPME-GC
no
Bacteria
Escherichia Coli DH5a
TSA
SPME-GC
no
Bacteria
Paenibacillus Polymyxa Sb3-1
GC-MS / SPME
no
4-methylhex-1-ene
Mass-Spectra
Compound Details
Synonymous names
SUWJESCICIOQHO-UHFFFAOYSA-N
AC1L2EFM
ACMC-1CT0M
M0302
CTK1C2537
NSC73926
4-Methylhex-1-ene
4-METHYL-1-HEXENE
OR035612
C2H5CH(CH3)CH2CH=CH2
ANW-28713
KB-39761
NSC-73926
MFCD00039930
TC-117458
AKOS025295245
FT-0692549
I14-60527
1-Hexene, 4-methyl-
3769-23-1
EINECS 223-202-2
4-Methyl-1-hexene, >=98.0% (GC)
InChI=1/C7H14/c1-4-6-7(3)5-2/h4,7H,1,5-6H2,2-3H
Microorganism:
Yes
IUPAC name
4-methylhex-1-ene
SMILES
CCC(C)CC=C
Inchi
InChI=1S/C7H14/c1-4-6-7(3)5-2/h4,7H,1,5-6H2,2-3H3
Formula
C
7
H
1
4
PubChem ID
19589
Molweight
98.189
LogP
3.11
Atoms
21
Bonds
20
H-bond Acceptor
0
H-bond Donor
0
Chemical Classification
alkenes
mVOC Specific Details
Microorganisms emitting the compound
Kingdom
Species
Biological Function
Origin/Habitat
Reference
Bacteria
Azospirillum Brasilense Cd
promotion of performance of Chlorella sorokiniana Shih
culture collection DSMZ 1843
Amavizca et al. 2017
Bacteria
Bacillus Pumilus ES4
promotion of performance of Chlorella sorokiniana Shih
Amavizca et al. 2017
Bacteria
Escherichia Coli DH5a
promotion of performance of Chlorella sorokiniana Shih
Amavizca et al. 2017
Method
Kingdom
Species
Growth Medium
Applied Method
Verification
Bacteria
Azospirillum Brasilense Cd
TSA
SPME-GC
no
Bacteria
Bacillus Pumilus ES4
TSA
SPME-GC
no
Bacteria
Escherichia Coli DH5a
TSA
SPME-GC
no
Octadecane
Mass-Spectra
Compound Details
Synonymous names
OCTADECANE
Octadecan
Oktadekan
RZJRJXONCZWCBN-UHFFFAOYSA-N
Octadecane, analytical standard
stearyl group
n-Octadecane
ACMC-1ASVK
AC1L1XS9
N102P6HAIU
KSC273C7B
UNII-N102P6HAIU
NSC4201
Octadecane, 99%
Octadecane, n-
6494AF
C18H38
S0290
CTK1H3170
O0003
CCRIS 681
UNII-CI87N1IM01 component RZJRJXONCZWCBN-UHFFFAOYSA-N
UNII-J3N6X3YK96 component RZJRJXONCZWCBN-UHFFFAOYSA-N
HSDB 8348
n-OCTADECANE, 97%
LP085908
NSC 4201
NSC-4201
LP007710
SBB061159
DTXSID9047172
CHEBI:32926
SC-81162
AN-21552
ANW-42117
TRA0008902
KB-79522
ZINC59592152
MFCD00009007
LMFA11000581
RTR-020597
AI3-06523
ST51047213
TR-020597
UNII-33822S0M40 component RZJRJXONCZWCBN-UHFFFAOYSA-N
AKOS015903064
I14-19275
593-45-3
MCULE-2392852814
n-Octadecane, technical, 90% 1kg
EINECS 209-790-3
CH3-[CH2]16-CH3
EC 209-790-3
MolPort-002-485-390
Octadecane, purum, >=97.0% (GC)
379E5588-B955-4C35-88E0-21E7DF38DE0E
InChI=1/C18H38/c1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2/h3-18H2,1-2H
Microorganism:
Yes
IUPAC name
octadecane
SMILES
CCCCCCCCCCCCCCCCCC
Inchi
InChI=1S/C18H38/c1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2/h3-18H2,1-2H3
Formula
C
1
8
H
3
8
PubChem ID
11635
Molweight
254.502
LogP
8.47
Atoms
56
Bonds
55
H-bond Acceptor
0
H-bond Donor
0
Chemical Classification
alkane
alkanes
mVOC Specific Details
Volatilization
The Henry's Law constant for octadecane is estimated as 1.9X10-2 atm-cu m/mole(1) from its vapor pressure, 3.41X10-4 mm Hg(2), and water solubility, 6.0X10-3 mg/L(3). This Henry's Law constant indicates that octadecane is expected to volatilize rapidly from water surfaces(4). 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)(1) is estimated as 1.7 hours 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)(1) is estimated as 6.3 days(SRC). However, adsorption to suspended solids and sediment is expected to attenuate volatilization(SRC). The estimated volatilization half-life from a model pond is greater than 2 years if adsorption is considered(5). Octadecane has a vapor pressure of 3.41X10-4 mm Hg and exists as a liquid under environmental conditions; therefore, octadecane may volatilize from dry soil.
Literature:
(1) US EPA; Estimation Program Interface (EPI) Suite. Ver. 4.1. Nov, 2012. Available from, as of Nov 9, 2016: http://www2.epa.gov/tsca-screening-tools (2) Jensen TS; PhD Thesis: Petroleum hydrocarbons: compositional changes during biodegradation and transport in unsaturated soil. Roskilde, Denmark: Ministry of the Environment and Energy, National Environmental Research (1994) (3) Yalkowsky SH, et al; Handbook of Aqueous Solubility Data. 2nd ed., Boca Raton, FL: CRC Press p. 1184 (2010) (4) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (5) US EPA; EXAMS II Computer Simulation (1987)
Soil Adsorption
The Koc of octadecane is 2.2X10+7(1). According to a classification scheme(2), this Koc value suggests that octadecane is expected to be immobile in soil.
Literature:
(1) Jensen TS; PhD Thesis: Petroleum hydrocarbons: compositional changes during biodegradation and transport in unsaturated soil. Roskilde, Denmark: Ministry of the Environment and Energy, National Environmental Research (1994) (2) Swann RL et al; Res Rev 85: 17-28 (1983)
Vapor Pressure
Pressure
Reference
3.41X10-4 mm Hg at 25 deg C
Perry RH, Green D; Perry's Chemical Handbook. Physical and Chemical Data. 6th ed., New York, NY: McGraw Hill (1984)
MS-Links
MS-MS Spectrum 176619
MS-MS Spectrum 109219
MS-MS Spectrum 176621
MS-MS Spectrum 176620
MS-MS Spectrum 109218
MS-MS Spectrum 109220
1D-NMR-Links
1D NMR Spectrum 4197
1D NMR Spectrum 3918
Microorganisms emitting the compound
Kingdom
Species
Biological Function
Origin/Habitat
Reference
Bacteria
Streptococcus Mutans DSM 20523
as a biomarker for a breath test for detection of caries
Hertel et al., 2015
Bacteria
Azospirillum Brasilense Cd
promotion of performance of Chlorella sorokiniana Shih
culture collection DSMZ 1843
Amavizca et al. 2017
Bacteria
Bacillus Pumilus E44
promotion of performance of Chlorella sorokiniana Shih
Amavizca et al. 2017
Bacteria
Escherichia Coli DH5a
promotion of performance of Chlorella sorokiniana Shih
Amavizca et al. 2017
Bacteria
Pseudomonas Brassicacearum USB2104
na
rhizosphere of bean plants, southern Italy
Giorgio et al., 2015
Method
Kingdom
Species
Growth Medium
Applied Method
Verification
Bacteria
Streptococcus Mutans DSM 20523
Brain-Heart-Infusion agar
Tenaxâ„¢-trap/GC-MS
Bacteria
Azospirillum Brasilense Cd
TSA
SPME-GC
no
Bacteria
Bacillus Pumilus E44
TSA
SPME-GC
no
Bacteria
Escherichia Coli DH5a
TSA
SPME-GC
no
Bacteria
Pseudomonas Brassicacearum USB2104
King's B Agar
SPME-GC/MS
No