Home
search mVOC
Features / Tools
mVOC Literature
Help
Search mVOCs
Search mass spectra
Search emitter/receiver of discrete mVOCs
Browse mVOC
FAQ
Contact
Links
Statistics
Examples to analyse db entries
Add new mVOCs
Signatures
KEGG Pathways
Results for:
Species: Bacillus subtilis 168
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
Decanal
Mass-Spectra
Compound Details
Synonymous names
Caprinaldehyde
Decanaldehyde
Capraldehyde
DECALDEHYDE
Caprinic aldehyde
KSMVZQYAVGTKIV-UHFFFAOYSA-N
KSMVZQYAVGTKIV-UHFFFAOYSA-
n-DECYLALDEHYDE
Capric aldehyde
Decylic aldehyde
Decanal
n-Decaldehyde
Decyl aldehyde
n-Decanal
Decanal, analytical standard
n-Decyl aldehyde
AC1Q2VYO
AC1L1QFM
1-Decanal
Aldehyde C10
1-Decyl aldehyde
SCHEMBL2540
Decanal (natural)
KSC176G3J
U211
NSC6087
ACMC-1C59Q
C-10 aldehyde
D0032
CTK0H6334
Aldehyde C-10
HSDB 288
31Z90Q7KQJ
WLN: VH9
HMDB11623
NE10468
N-decanal (capric aldehyde)
1-Decanal(mixed isomers)
C12307
UNII-31Z90Q7KQJ
LS-2367
CHEMBL2228377
LP001404
NSC 6087
NSC-6087
DTXSID4021553
SBB058676
Jsp000949
ZINC1693270
A802551
CHEBI:31457
DSSTox_CID_1553
ANW-16447
AN-22691
Natural Decanal(C-10)
KB-49635
EBD2219840
SC-22770
DSSTox_GSID_21553
AK-44487
TRA0073044
MFCD00007031
LMFA06000052
DSSTox_RID_76207
ST24030299
AI3-04860
DB-041074
ST51037233
RTR-002413
TR-002413
AKOS000120018
S14-1463
J-002749
FEMA No. 2362
BRN 1362530
FT-0631643
I14-13645
Decanal, natural, >=97%, FG
Tox21_302656
EN300-20146
112-81-2
112-31-2
decanal (ACD/Name 4.0)
Decanal, >=95%, FCC, FG
NCGC00256769-01
CAS-112-31-2
Decanal, >=98% (GC), liquid
EINECS 203-957-4
MolPort-001-769-696
InChI=1/C10H20O/c1-2-3-4-5-6-7-8-9-10-11/h10H,2-9H2,1H3
Microorganism:
Yes
IUPAC name
decanal
SMILES
CCCCCCCCCC=O
Inchi
InChI=1S/C10H20O/c1-2-3-4-5-6-7-8-9-10-11/h10H,2-9H2,1H3
Formula
C
1
0
H
2
0
O
PubChem ID
8175
Molweight
156.269
LogP
3.43
Atoms
31
Bonds
30
H-bond Acceptor
1
H-bond Donor
0
Chemical Classification
Aldehydes
mVOC Specific Details
Volatilization
The Henry's Law constant for decaldehyde is 1.8x10-3 atm-cu m/mole(1). This Henry's Law constant indicates that decaldehyde is expected to volatilize from water surfaces(2). Based on this Henry's Law constant, the volatilization half-life from a model river (1 m deep, flowing 1 m/sec, wind velocity of 3 m/sec)(2) is estimated as 2 hours(SRC). The volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec)(2) is estimated as 5 days(SRC). Decaldehyde's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). Decaldehyde is not expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 0.103 mm Hg(3).
Literature:
(1) Zhou X, Mopper K; Environ Sci Technol 24: 1482-5 (1990) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (3) Daubert TE, Danner RP; Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, DC: Taylor and Francis, (1989)
Solubility
In water 0.00156 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. 739
Literature:
#Soluble in ethanol, ether, acetone; slightly soluble in carbon tetrachloride
Literature:
Haynes, W.M. (ed.). CRC Handbook of Chemistry and Physics. 95th Edition. CRC Press LLC, Boca Raton: FL 2014-2015, p. 3-142
Literature:
#Soluble in 80% alcohol, fixed oils, volatile oils, mineral oil; insoluble in glycerol
Literature:
Lewis, R.J. Sr.; Hawley's Condensed Chemical Dictionary 15th Edition. John Wiley & Sons, Inc. New York, NY 2007., p. 371
Soil Adsorption
Using a structure estimation method based on molecular connectivity indices(1), the Koc of decaldehyde can be estimated to be 70(SRC). According to a classification scheme(2), this estimated Koc value suggests that decaldehyde is expected to have very high mobility in soil.
Literature:
(1) US EPA; Estimation Program Interface (EPI) Suite. Ver. 4.1. Nov, 2012. Available from, as of May 20, 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
0.103 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 6463 - EI-B (HITACHI RMU-6M) Positive
MS-MS Spectrum 179988
MS-MS Spectrum 6461 - EI-B (HITACHI M-80B) Positive
MS-MS Spectrum 6462 - EI-B (HP 5970) Positive
MS-MS Spectrum 182324
MS-MS Spectrum 179990
MS-MS Spectrum 6460 - EI-B (HITACHI RMU-6M) Positive
MS-MS Spectrum 182323
MS-MS Spectrum 182322
MS-MS Spectrum 179989
1D-NMR-Links
1D NMR Spectrum 2159 - JEOL 400 MHz 1H NMR
1D NMR Spectrum 2846 - 50.18 MHz 13C NMR
1D NMR Spectrum 2048 - Bruker 600 MHz 1H NMR
Microorganisms emitting the compound
Kingdom
Species
Biological Function
Origin/Habitat
Reference
Bacteria
Bacillus Amyloliquefaciens IN937a
triggers induced systemic resistance (ISR) in Arabidopsis
na
Ryu et al., 2004
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 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
Bacillus Weihenstephanensis
Reduction of movement or death of Panagrelleus redivivus and Bursaphelenchus xylophilus.
Gu et al., 2007
Bacteria
Biofilms A (Rivularia Sp./Calothrix Parietina Community)
n/a
Hoeckelmann et al., 2004
Bacteria
Burkholderia Hospita LMG 20598
n/a
Blom et al., 2011
Bacteria
Calothrix Parietina PCC 6303
n/a
Hoeckelmann et al., 2004
Bacteria
Calothrix Sp.
n/a
Hoeckelmann et al., 2004
Bacteria
Carnobacterium Divergens 9P
n/a
Ercolini et al., 2009
Bacteria
Collimonas Pratensis TER91
na
rhizosphere of Marram grass in sandy dune soils, Netherlands
Garbeva et al., 2014
Bacteria
Microbacterium Oxydans
Reduction of movement or death of Panagrelleus redivivus and Bursaphelenchus xylophilus.
Gu et al., 2007
Bacteria
Paenibacillus Sp. P4
na
rhizosphere of Marram grass in sandy dune soils, Netherlands
Garbeva et al., 2014
Bacteria
Pedobacter Sp. V48
na
rhizosphere of Marram grass in sandy dune soils, Netherlands
Garbeva et al., 2014
Bacteria
Phormidium Sp.
n/a
Hoeckelmann et al., 2004
Bacteria
Plectonema Notatum
n/a
Hoeckelmann et al., 2004
Bacteria
Plectonema Sp.
n/a
Hoeckelmann et al., 2004
Bacteria
Pseudomonas Fragi 25P
n/a
Ercolini et al., 2009
Bacteria
Rivularia Sp.
n/a
Hoeckelmann et al., 2004
Bacteria
Serratia Marcescens
Reduction of movement or death of Panagrelleus redivivus and Bursaphelenchus xylophilus.
Gu et al., 2007
Bacteria
Serratia Plymuthica PRI-2C
na
maize rhizosphere, Netherlands
Garbeva et al., 2014
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
Bacteria
Tolypothrix Distorta
n/a
Hoeckelmann et al., 2004
Fungi
Ascocoryne Sarcoides NRRL 50072
n/a
Mallette et al. 2012
Fungi
Cladosporium Cladosporiodes
Hedlund et al 1995
Fungi
Cladosporium Herbarum
Hedlund et al 1995
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
Mortierella Isabellina
mor horizon of a spruce forest soil southeastern Sweden
Bengtsson et al 1991
Fungi
Penicillium Paneum (Conidia)
n/a
Chitarra et al., 2004
Fungi
Penicillium Spinulosum
Hedlund et al 1995
Fungi
Trichodema Pseudokoningii
n/a
Wheatley et al., 1997
Fungi
Trichodema Viride
n/a
Wheatley et al., 1997
Fungi
Trichoderma Viride
Hung et al., 2013
Fungi
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
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
Bacillus Amyloliquefaciens IN937a
Murashige and Skoog medium
capillary GC;GC/MS
Yes
Bacteria
Bacillus Simplex
n/a
n/a
Bacteria
Bacillus Subtilis
n/a
n/a
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
Bacillus Weihenstephanensis
n/a
n/a
Bacteria
Biofilms A (Rivularia Sp./Calothrix Parietina Community)
n/a
n/a
Bacteria
Burkholderia Hospita LMG 20598
MS
Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria
Calothrix Parietina PCC 6303
n/a
n/a
Bacteria
Calothrix Sp.
n/a
n/a
Bacteria
Carnobacterium Divergens 9P
n/a
n/a
Bacteria
Collimonas Pratensis TER91
sand containing artificial root exudates
GC/MS
No
Bacteria
Microbacterium Oxydans
n/a
n/a
Bacteria
Paenibacillus Sp. P4
sand containing artificial root exudates
GC/MS
No
Bacteria
Pedobacter Sp. V48
sand containing artificial root exudates
GC/MS
No
Bacteria
Phormidium Sp.
n/a
n/a
Bacteria
Plectonema Notatum
n/a
n/a
Bacteria
Plectonema Sp.
n/a
n/a
Bacteria
Pseudomonas Fragi 25P
n/a
n/a
Bacteria
Rivularia Sp.
n/a
n/a
Bacteria
Serratia Marcescens
n/a
n/a
Bacteria
Serratia Plymuthica PRI-2C
sand containing artificial root exudates
GC/MS
No
Bacteria
Stenotrophomonas Maltophilia
n/a
n/a
Bacteria
Streptomyces Lateritius
n/a
n/a
Bacteria
Tolypothrix Distorta
n/a
n/a
Fungi
Ascocoryne Sarcoides NRRL 50072
Minimal medium
PTR-MS and SPME GC-MS
Fungi
Cladosporium Cladosporiodes
GC-MS
no
Fungi
Cladosporium Herbarum
GC-MS
no
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
Mortierella Isabellina
malt extact agar
diethyl extraction, GC-MS
no
Fungi
Penicillium Paneum (Conidia)
Malt extract medium
Headspace analysis using a Fisons Instruments autosampler HS 800 (Interscience, Breda, The Netherlands) GC/MS.
Fungi
Penicillium Spinulosum
GC-MS
no
Fungi
Trichodema Pseudokoningii
Malt extract/Low medium
GC/MS
Fungi
Trichodema Viride
Malt extract/Low medium
GC/MS
Fungi
Trichoderma Viride
Malt extract agar
Headspace volatiles collected with colomn/TD-GC-MS
Yes
Fungi
Tuber Aestivum
n/a
n/a
Fungi
Ganoderma Lucidum
na
GC/MS
No
Fungi
Spongiporus Leucomallellus
na
GC/MS
No
Undecane
Mass-Spectra
Compound Details
Synonymous names
RSJKGSCJYJTIGS-UHFFFAOYSA-N
Hendecane
Hendekan
Undecane
undecan
Undekan
undecyl group
Undecane, analytical standard
n-Hendecane
UND
N-UNDECANE
JV0QT00NUE
UNII-JV0QT00NUE
UNDECAN-2-YL
U203
AC1L23G2
Decane, methyl-
KSC176C3J
UN2330
Undecane, >=99%
U0002
QSPL 058
S0283
CTK0H6134
Undecane, 99%
NSC66159
CHEMBL132474
ACMC-209t6p
HSDB 5791
CCRIS 3796
LTBB002321
LP077622
LP067812
LP092643
Jsp000912
n-C11H24
UN 2330
DTXSID9021689
ZINC1693211
CHEBI:46342
DSSTox_CID_1689
NSC 66159
TRA0090240
SC-79237
DSSTox_GSID_21689
CC-33184
NSC-66159
ANW-42095
AN-20593
C-28174
DSSTox_RID_76285
MFCD00008959
LMFA11000591
RTR-002350
AI3-21126
TR-002350
DB-041031
LS-158394
AKOS005145675
J-002689
FT-0633353
BRN 1697099
I14-60624
Tox21_300076
CH3-[CH2]9-CH3
NCGC00254001-01
NCGC00247896-01
MCULE-7319807036
1120-21-4
EINECS 214-300-6
n-Undecane, 99% 50g
Undecane [UN2330] [Flammable liquid]
61193-21-3
CAS-1120-21-4
MolPort-001-783-218
Undecane [UN2330] [Flammable liquid]
4-01-00-00487 (Beilstein Handbook Reference)
17398EC4-D16F-42F6-8A27-60F8EC075469
InChI=1/C11H24/c1-3-5-7-9-11-10-8-6-4-2/h3-11H2,1-2H
Microorganism:
Yes
IUPAC name
undecane
SMILES
CCCCCCCCCCC
Inchi
InChI=1S/C11H24/c1-3-5-7-9-11-10-8-6-4-2/h3-11H2,1-2H3
Formula
C
1
1
H
2
4
PubChem ID
14257
Molweight
156.313
LogP
5.35
Atoms
35
Bonds
34
H-bond Acceptor
0
H-bond Donor
0
Chemical Classification
Alkanes
mVOC Specific Details
Volatilization
The Henry's Law constant for n-undecane is estimated as 6.1 atm-cu m/mole(SRC) derived from its vapor pressure, 0.412 mm Hg(1), and water solubility, 0.014 mg/L(2). This Henry's Law constant indicates that n-undecane is expected to volatilize rapidly from water surfaces(3). Based on this Henry's Law constant, the volatilization half-life from a model river (1 m deep, flowing 1 m/sec, wind velocity of 3 m/sec)(3) is estimated as 3.6 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 about 1 month if adsorption is considered(4). n-Undecane's estimated Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). n-Undecane 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 Chemicals Data Compilation. Washington, DC: Taylor and Francis (1999) (2) Shaw DG; Hydrocarbons with Water and Seawater. Part II: Hydrocarbons C8 to C36. International Union of Pure and Applied Chemistry. Solubility Data Series. Vol 38 p. 326 (1989) (3) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington,DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (4) USEPA; EXAMS II Computer Simulation (1987)
Solubility
In water, 0.014 mg/L at 25 deg (critical evaluation of all available data)
Literature:
Shaw DG; Hydrocarbons with Water and Seawater. Part II: Hydrocarbons C8 to C36. International Union of Pure and Applied Chemistry. Solubility Data Series. Vol 38 p. 326 (1989)
Literature:
#In water, 0.0044 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:
#Miscible with ethyl alcohol, ether
Literature:
Haynes, W.M. (ed.). CRC Handbook of Chemistry and Physics. 95th Edition. CRC Press LLC, Boca Raton: FL 2014-2015, p. 3-544
Soil Adsorption
Using a structure estimation method based on molecular connectivity indices(1), the Koc of n-undecane can be estimated to be 2,600(SRC). According to a classification scheme(2), this estimated Koc value suggests that n-undecane is expected to have slight mobility in soil.
Literature:
(1) US EPA; Estimation Program Interface (EPI) Suite. Ver. 4.11. Nov, 2012. Available from, as of Nov 16, 2015: http://www2.epa.gov/tsca-screening-tools (2) Swann RL et al; Res Rev 85: 23 (1983)
Vapor Pressure
Pressure
Reference
0.412 mm Hg at 25 deg C
Daubert TE, Danner RP; Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, DC: Taylor and Francis (1999)
MS-Links
MS-MS Spectrum 134103
MS-MS Spectrum 134104
MS-MS Spectrum 134105
MS-MS Spectrum 44935
MS-MS Spectrum 44934
MS-MS Spectrum 44936
1D-NMR-Links
1D NMR Spectrum 3804
1D NMR Spectrum 4068
Microorganisms emitting the compound
Kingdom
Species
Biological Function
Origin/Habitat
Reference
Fungi
Trichoderma Viride
Hung et al., 2013
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
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 Putida ISOf
n/a
Blom et al., 2011
Bacteria
Serratia Spp. B2675
n/a
Bruce et al., 2004
Bacteria
Serratia Spp. B675
n/a
Bruce et al., 2004
Fungi
Fusarium Graminearum 15AcDON
n/a
Busko et al., 2014
Fungi
Fusarium Graminearum 15AcDON 1001ta
n/a
Busko et al., 2014
Fungi
Fusarium Graminearum 15AcDON ZFR 29
n/a
Busko et al., 2014
Fungi
Fusarium Graminearum 15AcDON_4
n/a
Busko et al., 2014
Fungi
Fusarium Graminearum 15AcDON_5
n/a
Busko et al., 2014
Fungi
Fusarium Graminearum 15AcDON_6
n/a
Busko et al., 2014
Fungi
Fusarium Graminearum 15AcDON_7
n/a
Busko et al., 2014
Fungi
Fusarium Graminearum 15AcDON_8
n/a
Busko et al., 2014
Fungi
Fusarium Graminearum 15AcDON_9
n/a
Busko et al., 2014
Fungi
Fusarium Graminearum 3AcDON 1002t
n/a
Busko et al., 2014
Fungi
Fusarium Graminearum 3AcDON 11791
n/a
Busko et al., 2014
Fungi
Fusarium Graminearum 3AcDON 1509
n/a
Busko et al., 2014
Fungi
Fusarium Graminearum 3AcDON 8046
n/a
Busko et al., 2014
Fungi
Fusarium Graminearum 3AcDON NRRL38369
n/a
Busko et al., 2014
Fungi
Fusarium Graminearum 3AcDON NRRL6394
n/a
Busko et al., 2014
Fungi
Fusarium Graminearum 3AcDON ZFR 15
n/a
Busko et al., 2014
Fungi
Fusarium Graminearum 3AcDON ZFR 37
n/a
Busko et al., 2014
Fungi
Fusarium Graminearum 3AcDON ZFR 51
n/a
Busko et al., 2014
Fungi
Fusarium Graminearum NIV
n/a
Busko et al., 2014
Fungi
Fusarium Graminearum NIV 357
n/a
Busko et al., 2014
Fungi
Fusarium Graminearum NIV ZFR 119
n/a
Busko et al., 2014
Fungi
Fusarium Graminearum NIV ZFR 23
n/a
Busko et al., 2014
Fungi
Fusarium Graminearum NIV ZFR 48
n/a
Busko et al., 2014
Fungi
Fusarium Graminearum NIV_5
n/a
Busko et al., 2014
Fungi
Fusarium Graminearum NIV_6
n/a
Busko et al., 2014
Fungi
Fusarium Graminearum NIV_7
n/a
Busko et al., 2014
Fungi
Fusarium Graminearum NIV_8
n/a
Busko et al., 2014
Fungi
Saccharomyces Cerevisiae Y1001
n/a
Bruce et al., 2004
Method
Kingdom
Species
Growth Medium
Applied Method
Verification
Fungi
Trichoderma Viride
Malt extract agar
Headspace volatiles collected with colomn/TD-GC-MS
Yes
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
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 Putida ISOf
MS
Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria
Serratia Spp. B2675
n/a
n/a
Bacteria
Serratia Spp. B675
n/a
n/a
Fungi
Fusarium Graminearum 15AcDON
yeast extract sucrose agar
SPME/GC-MS
Fungi
Fusarium Graminearum 15AcDON 1001ta
yeast extract sucrose agar
SPME/GC-MS
Fungi
Fusarium Graminearum 15AcDON ZFR 29
yeast extract sucrose agar
SPME/GC-MS
Fungi
Fusarium Graminearum 15AcDON_4
yeast extract sucrose agar
SPME/GC-MS
Fungi
Fusarium Graminearum 15AcDON_5
yeast extract sucrose agar
SPME/GC-MS
Fungi
Fusarium Graminearum 15AcDON_6
yeast extract sucrose agar
SPME/GC-MS
Fungi
Fusarium Graminearum 15AcDON_7
yeast extract sucrose agar
SPME/GC-MS
Fungi
Fusarium Graminearum 15AcDON_8
yeast extract sucrose agar
SPME/GC-MS
Fungi
Fusarium Graminearum 15AcDON_9
yeast extract sucrose agar
SPME/GC-MS
Fungi
Fusarium Graminearum 3AcDON 1002t
yeast extract sucrose agar
SPME/GC-MS
Fungi
Fusarium Graminearum 3AcDON 11791
yeast extract sucrose agar
SPME/GC-MS
Fungi
Fusarium Graminearum 3AcDON 1509
yeast extract sucrose agar
SPME/GC-MS
Fungi
Fusarium Graminearum 3AcDON 8046
yeast extract sucrose agar
SPME/GC-MS
Fungi
Fusarium Graminearum 3AcDON NRRL38369
yeast extract sucrose agar
SPME/GC-MS
Fungi
Fusarium Graminearum 3AcDON NRRL6394
yeast extract sucrose agar
SPME/GC-MS
Fungi
Fusarium Graminearum 3AcDON ZFR 15
yeast extract sucrose agar
SPME/GC-MS
Fungi
Fusarium Graminearum 3AcDON ZFR 37
yeast extract sucrose agar
SPME/GC-MS
Fungi
Fusarium Graminearum 3AcDON ZFR 51
yeast extract sucrose agar
SPME/GC-MS
Fungi
Fusarium Graminearum NIV
yeast extract sucrose agar
SPME/GC-MS
Fungi
Fusarium Graminearum NIV 357
yeast extract sucrose agar
SPME/GC-MS
Fungi
Fusarium Graminearum NIV ZFR 119
yeast extract sucrose agar
SPME/GC-MS
Fungi
Fusarium Graminearum NIV ZFR 23
yeast extract sucrose agar
SPME/GC-MS
Fungi
Fusarium Graminearum NIV ZFR 48
yeast extract sucrose agar
SPME/GC-MS
Fungi
Fusarium Graminearum NIV_5
yeast extract sucrose agar
SPME/GC-MS
Fungi
Fusarium Graminearum NIV_6
yeast extract sucrose agar
SPME/GC-MS
Fungi
Fusarium Graminearum NIV_7
yeast extract sucrose agar
SPME/GC-MS
Fungi
Fusarium Graminearum NIV_8
yeast extract sucrose agar
SPME/GC-MS
Fungi
Saccharomyces Cerevisiae Y1001
n/a
n/a
2,3,5,6-tetramethylpyrazine
Mass-Spectra
Compound Details
Synonymous names
Tetramethylpyrazin
TETRAMETHYLPYRAZINE
Chuanxiongzine
chuanxingzine
Ligustrazine
Liqustrazine
Tetrapyrazine
Ligustizine
FINHMKGKINIASC-UHFFFAOYSA-
FINHMKGKINIASC-UHFFFAOYSA-N
TMPZ
Bs factor
Pyrazine, tetramethyl-
PubChem8617
V80F4IA5XG
AC1L23J7
H601
KSC491G1N
ZINC4042
CT0189
SCHEMBL77624
UNII-V80F4IA5XG
CTK3J1316
N1918
2,5,6-Tetramethylpyrazine
ACMC-2099er
CHEMBL303697
NSC36080
NSC46451
FEMA 3237
HMS2235K03
HMS3371J08
BBL012277
BT000139
DTXSID6047070
HE000625
HE143578
HE296334
LS-3117
Opera_ID_849
SBB085945
STL163591
SY011353
ZB000557
A802574
M-4966
AC-10515
AJ-08191
AK-47432
AN-20604
ANW-16465
BR-47432
CJ-00093
DSSTox_GSID_47070
KB-81076
NSC 36080
NSC 46451
NSC-36080
NSC-46451
SC-43874
TRA0067329
ACN-S003305
BB_NC-2565
CHEBI:133246
DSSTox_CID_27070
DSSTox_RID_82085
MFCD00006146
ZINC00004042
2,3,5,6-Tetramethylpyrazine
AM20070299
CCG-207974
DB-003786
RTR-002428
ST24032257
ST45025457
TR-002428
AKOS003398567
I14-0730
Q-100069
FEMA No. 3237
FT-0609443
MLS000069594
Nat.2,3,5,6-Tetramethylpyrazine
SMR000059042
2,3,5,6-Tetramethylpyrazine, analytical standard
2,3,5,6-Tetramethyl pyrazine
2,3,5,6-Tetramethyl-pyrazine
Tox21_302313
Z1741976694
1124-11-4
MCULE-2834033564
NCGC00247063-01
NCGC00256097-01
2,3,5,6-Tetramethylpyrazine (natural)
EINECS 214-391-2
Pyrazine, 2,3,5,6-tetramethyl
87396-75-6
93615-56-6
CAS-1124-11-4
2,3,5,6-Tetramethylpyrazine, 98%
MolPort-002-473-658
Pyrazine, 2,3,5,6-tetramethyl-
AC-907/25014219
76494-51-4 (hydrochloride)
2,3,5,6-TETRAMETHYL-1,4-PYRAZINE
2,3,5,6-Tetramethylpyrazine, >=98%, FG
2,3,5,6,-Tetramethyl-1,4-pyrazine
2,3,5,6-Tetramethylpyrazine, natural, >=98%, FG
2,3,5,6-Tetramethylpyrazine, Vetec(TM) reagent grade, 98%
InChI=1/C8H12N2/c1-5-6(2)10-8(4)7(3)9-5/h1-4H3
Microorganism:
Yes
IUPAC name
2,3,5,6-tetramethylpyrazine
SMILES
CC1=C(N=C(C(=N1)C)C)C
Inchi
InChI=1S/C8H12N2/c1-5-6(2)10-8(4)7(3)9-5/h1-4H3
Formula
C
8
H
1
2
N
2
PubChem ID
14296
Molweight
136.198
LogP
0.06
Atoms
22
Bonds
22
H-bond Acceptor
2
H-bond Donor
0
Chemical Classification
Pyrazines
nitrogen compounds
heterocyclic compounds
mVOC Specific Details
MS-Links
MS-MS Spectrum 89679
MS-MS Spectrum 152659
MS-MS Spectrum 152658
MS-MS Spectrum 152660
MS-MS Spectrum 89680
MS-MS Spectrum 89681
Microorganisms emitting the compound
Kingdom
Species
Biological Function
Origin/Habitat
Reference
Bacteria
Bacillus Spp.
n/a
Schulz and Dickschat, 2007
Bacteria
Cytophaga-Flavobacteria-Bacteroides Group
n/a
Schulz and Dickschat, 2007
Bacteria
Bacillus Amyloliquefaciens IN937a
triggers induced systemic resistance (ISR) in Arabidopsis
na
Ryu et al., 2004
Bacteria
Bacillus Subtilis 168
triggers induced systemic resistance (ISR) in Arabidopsis
na
Ryu et al., 2004
Bacteria
Bacillus Subtilis GB03
triggers induced systemic resistance (ISR) in Arabidopsis
na
Ryu et al., 2004
Bacteria
Burkholderia Ambifaria LMG 17828
n/a
Burkholderia ambifaria LMG 17828 from root, LMG 19182 from rhizosphere and LMG 19467 from clinical.
Groenhagen et al., 2013
Bacteria
Burkholderia Ambifaria LMG 19182
n/a
Burkholderia ambifaria LMG 17828 from root, LMG 19182 from rhizosphere and LMG 19467 from clinical.
Groenhagen et al., 2013
Bacteria
Burkholderia Ambifaria LMG 19467
n/a
Burkholderia ambifaria LMG 17828 from root, LMG 19182 from rhizosphere and LMG 19467 from clinical.
Groenhagen et al., 2013
Bacteria
Cytophaga-Flavobacterium-Bacteroides Group Strain ARK 10267
n/a
Dickschat et al., 2005_3
Bacteria
Dinoroseobacter Shibae Strain DFL-27
n/a
Dickschat et al., 2005_4
Bacteria
Loktanella Hongkongensis Strain Bio-204
n/a
Dickschat et al., 2005_6
Bacteria
Loktanella Sp. Bio-204
n/a
Dickschat et al., 2005_4
Bacteria
Pseudomonas Chlororaphis R47
na
rhizosphere of field-grown potato plants
Hunziker et al., 2015
Bacteria
Pseudomonas Frederiksbergensis S04
na
phyllosphere of field-grown potato plants
Hunziker et al., 2015
Bacteria
Pseudomonas Frederiksbergensis S24
na
phyllosphere of field-grown potato plants
Hunziker et al., 2015
Bacteria
Pseudomonas Jessenii S34
na
phyllosphere of field-grown potato plants
Hunziker et al., 2015
Bacteria
Pseudomonas Syringae S22
na
phyllosphere of field-grown potato plants
Hunziker et al., 2015
Bacteria
Stappia Marina Strain DFL-11
n/a
Dickschat et al., 2005_6
Bacteria
Sulfitobacter Dubius BIO-205
n/a
Dickschat et al., 2005_6
Bacteria
Sulfitobacter Pontiacus BIO-007
n/a
Dickschat et al., 2005_6
Method
Kingdom
Species
Growth Medium
Applied Method
Verification
Bacteria
Bacillus Spp.
n/a
n/a
Bacteria
Cytophaga-Flavobacteria-Bacteroides Group
n/a
n/a
Bacteria
Bacillus Amyloliquefaciens IN937a
Murashige and Skoog medium
capillary GC;GC/MS
Yes
Bacteria
Bacillus Subtilis 168
Murashige and Skoog medium
capillary GC;GC/MS
Yes
Bacteria
Bacillus Subtilis GB03
Murashige and Skoog medium
capillary GC;GC/MS
Yes
Bacteria
Burkholderia Ambifaria LMG 17828
Luria-Bertani medium, Malt Extract
n/a
Bacteria
Burkholderia Ambifaria LMG 19182
Luria-Bertani medium, Malt Extract
n/a
Bacteria
Burkholderia Ambifaria LMG 19467
Luria-Bertani medium, Malt Extract
n/a
Bacteria
Cytophaga-Flavobacterium-Bacteroides Group Strain ARK 10267
n/a
n/a
Bacteria
Dinoroseobacter Shibae Strain DFL-27
n/a
n/a
Bacteria
Loktanella Hongkongensis Strain Bio-204
n/a
n/a
Bacteria
Loktanella Sp. Bio-204
n/a
n/a
Bacteria
Pseudomonas Chlororaphis R47
LB medium
GC/MS
Yes
Bacteria
Pseudomonas Frederiksbergensis S04
LB medium
GC/MS
Yes
Bacteria
Pseudomonas Frederiksbergensis S24
LB medium
GC/MS
Yes
Bacteria
Pseudomonas Jessenii S34
LB medium
GC/MS
Yes
Bacteria
Pseudomonas Syringae S22
LB medium
GC/MS
Yes
Bacteria
Stappia Marina Strain DFL-11
n/a
n/a
Bacteria
Sulfitobacter Dubius BIO-205
n/a
n/a
Bacteria
Sulfitobacter Pontiacus BIO-007
n/a
n/a
Decane
Mass-Spectra
Compound Details
Synonymous names
DIOQZVSQGTUSAI-UHFFFAOYSA-N
DECANE
decan
Decyl hydride
Dekan
normal-decane
decyl group
Decane, analytical standard
AC1Q2VXY
n-Decane
n-Dekan
ACMC-1BUCN
D10
AC1L268C
HSDB 63
I932
KSC179Q2P
N-DECANE, CERTIFIED GRADE
Nonane, methyl-
C10H22
decan-2-yl
decan-3-yl
decan-5-yl
NSC8781
UN2247
CCRIS 653
CTK0H9827
D0011
Decane, >=95%
NK85062OIY
QSPL 111
S0282
S0554
CHEMBL134537
Decane, 99%
Decane, n-
LS-693
RP20784
LTBB002320
UNII-NK85062OIY
WLN: 10H
Decane, anhydrous, >=99%
DTXSID6024913
Jsp001609
LP003952
LP004138
LP067944
LP068261
LP092567
n-C10H22
NSC 8781
NSC-8781
STL280316
UN 2247
CHEBI:41808
DSSTox_CID_4913
Reference Material for Flash Point Certified by The Japan Petroleum Institute, Decane
ZINC1648227
AN-22946
ANW-42089
DSSTox_GSID_24913
KB-49638
SC-79309
TRA0023373
DSSTox_RID_77577
LMFA11000568
MFCD00008954
AI3-24107
RTR-003754
TR-003754
AKOS005145676
Alkanes, C10-18
J-005051
J-520211
BRN 1696981
FT-0697465
Decane, ReagentPlus(R), >=99%
I14-17989
Tox21_201881
Tox21_300336
(C10-C18) Alkanes
124-18-5
F1908-0171
CH3-[CH2]8-CH3
Decane, SAJ special grade, >=99.0%
MCULE-6071426098
NCGC00247996-01
NCGC00247996-02
NCGC00254283-01
NCGC00259430-01
CAS-124-18-5
EINECS 204-686-4
28598-83-6
63335-87-5
73138-29-1
n-Decane, 99% 100ml
MolPort-001-783-724
n-Decane [UN2247] [Flammable liquid]
Decane, purum, >=95.0% (GC)
Decane, purum, >=98.0% (GC)
n-Decane [UN2247] [Flammable liquid]
4-01-00-00464 (Beilstein Handbook Reference)
DBF497D1-4529-4457-841E-9D33CDF22B1C
InChI=1/C10H22/c1-3-5-7-9-10-8-6-4-2/h3-10H2,1-2H
Microorganism:
Yes
IUPAC name
decane
SMILES
CCCCCCCCCC
Inchi
InChI=1S/C10H22/c1-3-5-7-9-10-8-6-4-2/h3-10H2,1-2H3
Formula
C
1
0
H
2
2
PubChem ID
15600
Molweight
142.286
LogP
4.91
Atoms
32
Bonds
31
H-bond Acceptor
0
H-bond Donor
0
Chemical Classification
Alkanes
mVOC Specific Details
Volatilization
The Henry's Law constant for n-decane is estimated as 5.15 atm-cu m/mole(SRC) derived from its vapor pressure, 1.43 mm Hg(1), and water solubility, 0.052 mg/L(2). This Henry's Law constant indicates that n-decane is expected to volatilize rapidly from water surfaces(3). Based on this Henry's Law constant, the volatilization half-life from a model river (1 m deep, flowing 1 m/sec, wind velocity of 3 m/sec)(3) is estimated as 3.5 hours(SRC). The volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec)(3) is estimated as 4.7 days(SRC). n-Decane's estimated Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). n-Decane is expected to volatilize from dry soil surfaces based upon its vapor pressure(SRC). Biodegradation studies in soil have observed volatilization to be a more important removal process than biodegradation for n-decane(4,5).
Literature:
(1) Daubert TE, Danner RP; Physical and Thermodynamic Properties of Pure Chemicals. Design Inst Phys Prop Data, Amer Inst Chem Eng. New York, NY: Hemisphere Pub. Corp. (1989) (2) Yalkowsky SH et al; Handbook of Aqueous Solubility Data. 2nd ed., Boca Raton, FL: CRC Press, p. 745 (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) Stronguilo ML et al; Chemosphere 29: 272-81 (1994) (5) Dean-Ross D; Bull Environ Contam Toxicol 51: 596-9 (1993)
Literature:
#First-order evaporation constants of n-decane in 3-mm layer No 2 fuel oil, darkened room, wind speed 21 km/hr: at 5 deg C, 1.19X10-3/min; at 10 deg C, 1.87X10-3/min; at 20 deg C, 3.44X10-3/min; at 30 deg C, 6.98X10-3/min
Literature:
Verschueren, K. Handbook of Environmental Data on Organic Chemicals. Volumes 1-2. 4th ed. John Wiley & Sons. New York, NY. 2001, p. 655
Soil Adsorption
Using a structure estimation method based on molecular connectivity indices(1), the Koc of n-decane can be estimated to be 1500(SRC). According to a classification scheme(2), this estimated Koc value suggests that n-decane is expected to have low mobility in soil.
Literature:
(1) US EPA; Estimation Program Interface (EPI) Suite. Ver. 4.11. Nov, 2012. Available from, as of Nov 9, 2015: http://www2.epa.gov/tsca-screening-tools (2) Swann RL et al; Res Rev 85: 17-28 (1983)
Vapor Pressure
Pressure
Reference
1.43 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 98551
MS-MS Spectrum 163500
MS-MS Spectrum 98552
MS-MS Spectrum 98550
MS-MS Spectrum 163502
MS-MS Spectrum 163501
1D-NMR-Links
1D NMR Spectrum 2207 - JEOL 90 MHz 1H NMR
1D NMR Spectrum 2901 - Varian 25.16 MHz 13C NMR
Microorganisms emitting the compound
Kingdom
Species
Biological Function
Origin/Habitat
Reference
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
Carnobacterium Divergens 9P
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
Fungi
n/a
Fortywoodland of the Basilicata region
Mauriello et al., 2004
Fungi
None
Fortywoodland of the Basilicata region
Mauriello et al., 2004
Fungi
Cladosporium Cladosporiodes
Hedlund et al 1995
Fungi
Cladosporium Herbarum
Hedlund et al 1995
Fungi
Penicillium Spinulosum
Hedlund et al 1995
Fungi
Tuber Borchii
n/a
Fortywoodland of the Basilicata region
Mauriello et al., 2004
Fungi
Tuber Brumale
n/a
Fortywoodland of the Basilicata region
Mauriello et al., 2004
Method
Kingdom
Species
Growth Medium
Applied Method
Verification
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
Carnobacterium Divergens 9P
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
Fungi
n/a
microextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)
Fungi
None
microextraction–gas chromatography–mass spectrometry analysis (SPME–GC–MS)
No
Fungi
Cladosporium Cladosporiodes
GC-MS
no
Fungi
Cladosporium Herbarum
GC-MS
no
Fungi
Penicillium Spinulosum
GC-MS
no
Fungi
Tuber Borchii
n/a
microextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)
Fungi
Tuber Brumale
n/a
microextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)