Results for:
Species: Bacillus subtilis 168

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-, (.+/-.)-
IUPAC name3-hydroxybutan-2-one
SMILESCC(C(=O)C)O
InchiInChI=1S/C4H8O2/c1-3(5)4(2)6/h3,5H,1-2H3
FormulaC4H8O2
PubChem ID179
Molweight88.106
LogP-0.14
Atoms14
Bonds13
H-bond Acceptor2
H-bond Donor1
Chemical ClassificationKetones 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
PressureReference
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
1D-NMR-Links

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaCollimonas Fungivorans Ter331n/aGarbeva et al., 2013
BacteriaCollimonas Pratensis Ter91n/aGarbeva et al., 2013
BacteriaBacillus Amyloliquefaciens IN937atriggers induced systemic resistance (ISR) in ArabidopsisnaRyu et al., 2004
BacteriaBacillus Subtilis 168triggers induced systemic resistance (ISR) in ArabidopsisnaRyu et al., 2004
BacteriaBacillus Subtilis GB03triggers induced systemic resistance (ISR) in ArabidopsisnaRyu et al., 2004
BacteriaEscherichia Coli O157:H8China Center of Industrial culture Collection, China General Microbiological Culture Collection CenterChen et Al. 2017
BacteriaLactobacillus Rhamnosus LSL 216nanaPogačić et al., 2016
BacteriaListeria Monocytogenes ATCC 19111China Center of Industrial culture Collection, China General Microbiological Culture Collection CenterChen et Al. 2016
BacteriaPaenibacillus Polymyxa Sb3-1collection TU GrazRybakova et al. 2017
BacteriaSerratia Spp. B2675n/aBruce et al., 2004
BacteriaSerratia Spp. B675n/aBruce et al., 2004
BacteriaShigella Flexneri CGCMCC 1.1868China Center of Industrial culture Collection, China General Microbiological Culture Collection CenterChen et Al. 2016
BacteriaStaphylococcus Aureusn/aPreti et. al., 2009
BacteriaStaphylococcus Aureus ATCC 6538China Center of Industrial culture Collection, China General Microbiological Culture Collection CenterChen et Al. 2016
BacteriaStaphylococcus EpidermidisDSMZVerhulst et al. 2010
BacteriaStaphylococcus Sciurinafrom the gut flora of pea aphid Acyrthosiphon pisum honeydewLeroy et al., 2011
FungiLaccaria Bicolorn/aMueller et al., 2013
FungiPaxillus Involutus MAJn/aMueller et al., 2013
FungiPaxillus Involutus NAUn/aMueller et al., 2013
FungiPleurotus Eryngii Var. TuoliensisnanaUsami et al., 2014
FungiStropharia Rugosoannulatan/aMueller et al., 2013
FungiTrichoderma Viriden/aMueller et al., 2013
FungiTuber BorchiinanaSplivallo and Ebeler 2015
FungiTuber IndicumT. melanosporum, T. borchii were collected from northern Italy (Piedmont) and T. indicum from Yunnan and Sichuan Provinces (China). Splivallo et al., 2007b
FungiTuber Melanosporumn/aAgricultural Centre of Castilla and León Community (Monasterio de la Santa Espina, Valladolid, Spain) and Navaleno (Soria, Spain).Diaz et al., 2003
BacteriaBacillus Cereus B-569n/aBlom et al., 2011
BacteriaBurkholderia Graminis LMG 18924n/aBlom et al., 2011
BacteriaBurkholderia Tropica LMG 22274n/aBlom et al., 2011
BacteriaChromobacterium Violaceum CV0n/aBlom et al., 2011
BacteriaEnterobacter AgglomeransRobacker and Lauzon 2002
BacteriaLimnobacter Thiooxidans LMG 19593n/aBlom et al., 2011
BacteriaPandoraea Norimbergensis LMG 18379n/aBlom et al., 2011
BacteriaPseudomonas Chlororaphisn/aBlom et al., 2011
BacteriaSerratia Entomophilia A1MO2n/aBlom et al., 2011
BacteriaSerratia Marcescens MG1n/aBlom et al., 2011
BacteriaSerratia Plymuthica HRO-C48n/aBlom et al., 2011
BacteriaSerratia Plymuthica IC14n/aBlom et al., 2011
BacteriaSerratia Proteamaculans B5an/aBlom et al., 2011
BacteriaStenotrophomonas Rhizophilla Ep10-p69n/aBlom et al., 2011
FungiCandida Shehataecacti, fruits, insects, natural habitatsNout and Bartelt 1998
BacteriaAzospirillum Brasilense Cdpromotion of performance of Chlorella sorokiniana Shihculture collection DSMZ 1843Amavizca et al. 2017
BacteriaBacillus Amyloliquefaciens IN937aInduce growth promotion (leaf surface area), systemic resistance (ISR) and regulate auxin homeostasis in Arabidopsis thaliana.Ryu et al., 2003
BacteriaBacillus Amyloliquefaciens UCMB5113nanaAsari et al., 2016
BacteriaBacillus Pumilus ES4promotion of performance of Chlorella sorokiniana ShihAmavizca et al. 2017
BacteriaBacillus Spp.It is an attractant to Anastrepha ludens (Diptera).Schulz and Dickschat, 2007
BacteriaBacillus Subtilis GB03Induce growth promotion (leaf surface area), systemic resistance (ISR) and regulate auxin homeostasis in Arabidopsis thaliana.Ryu et al., 2003
BacteriaClostridium Sp.n/aStotzky and Schenk, 1976
BacteriaCoagulase-negative Staphylococcin/aHettinga et al., 2008
BacteriaEnterobacter Spp.It is an attractant to Anastrepha ludens (Diptera).Schulz and Dickschat, 2007
BacteriaEscherichia Coli DH5apromotion of performance of Chlorella sorokiniana ShihAmavizca et al. 2017
BacteriaKlebsiella Sp.It is an attractant to Anastrepha ludens (Diptera).Schulz and Dickschat, 2007
BacteriaLactobacillus Casei NCIB 8010n/aTracey and Britz, 1989
BacteriaLactobacillus Plantarum NCIB 6376n/aTracey and Britz, 1989
BacteriaLactococcus Lactis DSM 20202n/aTracey and Britz, 1989
BacteriaLeuconostoc Cremoris DSM 20346n/aTracey and Britz, 1989
BacteriaLeuconostoc Dextranicum DSM 20484n/aTracey and Britz, 1989
BacteriaLeuconostoc Mesenteroides DSM 20343n/aTracey and Britz, 1989
BacteriaLeuconostoc Oenos B66n/aTracey and Britz, 1989
BacteriaLeuconostoc Oenos 19n/aTracey and Britz, 1989
BacteriaLeuconostoc Oenos 30n/aTracey and Britz, 1989
BacteriaLeuconostoc Oenos 36n/aTracey and Britz, 1989
BacteriaLeuconostoc Oenos 37Dn/aTracey and Britz, 1989
BacteriaLeuconostoc Oenos DSM 20255n/aTracey and Britz, 1989
BacteriaLeuconostoc Oenos DSM 20257n/aTracey and Britz, 1989
BacteriaLeuconostoc Paramesenteroides DSM 20288n/aTracey and Britz, 1989
BacteriaPaenibacillus Polymyxa E681n/aLee et al., 2012
BacteriaPediococcus Damnosus DSM 20331n/aTracey and Britz, 1989
BacteriaSerratia Sp.It is an attractant to Anastrepha ludens (Diptera).Schulz and Dickschat, 2007
BacteriaStaphylococcus Aureusn/aHettinga et al., 2008
BacteriaStaphylococcus Epidermidis DSM 3269clinical isolate,catheterLemfack et al. 2016
BacteriaStaphylococcus Haemolyticus CCM 2729clinical isolate,human skinLemfack et al. 2016
BacteriaStaphylococcus Saccharolyticus B5709clinical isolateLemfack et al. 2016
BacteriaStaphylococcus Schleiferi DSMZ 4807clinical isolateLemfack et al. 2016
BacteriaStaphylococcus Schleiferi H34clinical isolateLemfack et al. 2016
BacteriaStaphylococcus Sp.It is an attractant to Anastrepha ludens (Diptera).Schulz and Dickschat, 2007
BacteriaStaphylococcus Warneri CCM 2730clinical isolate,human skinLemfack et al. 2016
BacteriaStreptococcus Dysgalactiaemilk of cowsHettinga et al 2010
BacteriaStreptococcus Uberisn/aHettinga et al., 2008
BacteriaStreptomyces Spp.It is an attractant to Anastrepha ludens (Diptera).Schulz and Dickschat, 2007
Fungi Dickschat et al. 2011
FungiBoletus Variegatusn/aStotzky and Schenk, 1976
FungiSaccharomyces Cerevisiaegrape vineBecher et al. 2012
FungiTrichoderma Viriden/aHung et al., 2013
FungiVerticillium Longisporumcollection TU GrazRybakova et al. 2017
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaCollimonas Fungivorans Ter331sand supplemented with artificial root exudatesHeadspace trapping/GC-MS
BacteriaCollimonas Pratensis Ter91sand supplemented with artificial root exudatesHeadspace trapping/GC-MS
BacteriaBacillus Amyloliquefaciens IN937aMurashige and Skoog mediumcapillary GC;GC/MSYes
BacteriaBacillus Subtilis 168Murashige and Skoog mediumcapillary GC;GC/MSYes
BacteriaBacillus Subtilis GB03Murashige and Skoog mediumcapillary GC;GC/MSYes
BacteriaEscherichia Coli O157:H8Trypticase Soy Broth (TSB)HS-SPME/'GC-MSno
BacteriaLactobacillus Rhamnosus LSL 216curd-based broth mediumGC/MSYes
BacteriaListeria Monocytogenes ATCC 19111Trypticase Soy Broth (TSB)HS-SPME/'GC-MSno
BacteriaPaenibacillus Polymyxa Sb3-1GC-MS / SPMEno
BacteriaSerratia Spp. B2675n/an/a
BacteriaSerratia Spp. B675n/an/a
BacteriaShigella Flexneri CGCMCC 1.1868Trypticase Soy Broth (TSB)HS-SPME/'GC-MSno
BacteriaStaphylococcus AureusBlood agar/chocolate blood agaHS-SPME/GC-MS
BacteriaStaphylococcus Aureus ATCC 6538Trypticase Soy Broth (TSB)HS-SPME/'GC-MSno
BacteriaStaphylococcus EpidermidisCLSA, charcoal, GC-MSno
BacteriaStaphylococcus Sciuri867 liquid mediumSPME-GC/MS
FungiLaccaria BicolorMelin-Nor krans synthetic medium (modified)Headspace trapping ( using stir bar sorptive extraction )/ GC-MS
FungiPaxillus Involutus MAJMelin-Nor krans synthetic medium (modified)Headspace trapping ( using stir bar sorptive extraction )/ GC-MS
FungiPaxillus Involutus NAUMelin-Nor krans synthetic medium (modified)Headspace trapping ( using stir bar sorptive extraction )/ GC-MS
FungiPleurotus Eryngii Var. TuoliensisnaGC/MS, GC-O, AEDANo
FungiStropharia RugosoannulataMelin-Nor krans synthetic medium (modified)Headspace trapping ( using stir bar sorptive extraction )/ GC-MS
FungiTrichoderma VirideMelin-Nor krans synthetic medium (modified)Headspace trapping ( using stir bar sorptive extraction )/ GC-MS
FungiTuber BorchiinaSPME-GC/MS/O); GC-RYes
FungiTuber IndicumYes
FungiTuber Melanosporumn/aHeadspace solid-phase microextraction (HS-SPME) combined with GC-MS
BacteriaBacillus Cereus B-569MR-VP and MS Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Graminis LMG 18924MSHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Tropica LMG 22274MR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaChromobacterium Violaceum CV0MR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaEnterobacter Agglomeransno
BacteriaLimnobacter Thiooxidans LMG 19593 MR-VP and MSHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaPandoraea Norimbergensis LMG 18379MSHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaPseudomonas Chlororaphis MR-VP and MSHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaSerratia Entomophilia A1MO2 MR-VP and MSHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaSerratia Marcescens MG1LB, MR-VP and MSHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaSerratia Plymuthica HRO-C48MR-VP and MSHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaSerratia Plymuthica IC14MR-VP and MSHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaSerratia Proteamaculans B5aLB, MR-VP and MSHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaStenotrophomonas Rhizophilla Ep10-p69 MR-VP and LBHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
FungiCandida Shehataeyeast malt agarSPME, GC-MSyes
BacteriaAzospirillum Brasilense CdTSASPME-GCno
BacteriaBacillus Amyloliquefaciens IN937an/an/a
BacteriaBacillus Amyloliquefaciens UCMB5113M9AGC/MSNo
BacteriaBacillus Pumilus ES4TSASPME-GCno
BacteriaBacillus Spp.n/an/a
BacteriaBacillus Subtilis GB03n/an/a
BacteriaClostridium Sp.n/an/a
BacteriaCoagulase-negative StaphylococciMilkHS-SPME/GC-MS
BacteriaEnterobacter Spp.n/an/a
BacteriaEscherichia Coli DH5aTSASPME-GCno
BacteriaKlebsiella Sp.n/an/a
BacteriaLactobacillus Casei NCIB 8010n/an/a
BacteriaLactobacillus Plantarum NCIB 6376n/an/a
BacteriaLactococcus Lactis DSM 20202n/an/a
BacteriaLeuconostoc Cremoris DSM 20346n/an/a
BacteriaLeuconostoc Dextranicum DSM 20484n/an/a
BacteriaLeuconostoc Mesenteroides DSM 20343n/an/a
BacteriaLeuconostoc Oenos B66n/an/a
BacteriaLeuconostoc Oenos 19n/an/a
BacteriaLeuconostoc Oenos 30n/an/a
BacteriaLeuconostoc Oenos 36n/an/a
BacteriaLeuconostoc Oenos 37Dn/an/a
BacteriaLeuconostoc Oenos DSM 20255n/an/a
BacteriaLeuconostoc Oenos DSM 20257n/an/a
BacteriaLeuconostoc Paramesenteroides DSM 20288n/an/a
BacteriaPaenibacillus Polymyxa E681Tryptic soy agarSPME coupled with GC-MS
BacteriaPediococcus Damnosus DSM 20331n/an/a
BacteriaSerratia Sp.n/an/a
BacteriaStaphylococcus AureusMilkHS-SPME/GC-MS
BacteriaStaphylococcus Epidermidis DSM 3269brain heart infusion mediumPorapak / GC/MSno
BacteriaStaphylococcus Haemolyticus CCM 2729brain heart infusion mediumPorapak / GC/MSno
BacteriaStaphylococcus Saccharolyticus B5709brain heart infusion mediumPorapak / GC/MSno
BacteriaStaphylococcus Schleiferi DSMZ 4807brain heart infusion mediumPorapak / GC/MSno
BacteriaStaphylococcus Schleiferi H34brain heart infusion mediumPorapak / GC/MSno
BacteriaStaphylococcus Sp.n/an/a
BacteriaStaphylococcus Warneri CCM 2730brain heart infusion mediumPorapak / GC/MSno
BacteriaStreptococcus DysgalactiaeGCMS DSQno
BacteriaStreptococcus UberisMilkHS-SPME/GC-MS
BacteriaStreptomyces Spp.n/an/a
Fungi no
FungiBoletus Variegatusn/an/a
FungiSaccharomyces Cerevisiaesynthetic minimal mediumGC-MS, EIyes
FungiTrichoderma VirideMalt extract agar Headspace volatiles collected with colomn/TD-GC-MS
FungiVerticillium Longisporumpotato dextrose agar (PDA), Czapek Dox liquid cultureGC-MS / SPMEno


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
IUPAC namebutane-2,3-diol
SMILESCC(C(C)O)O
InchiInChI=1S/C4H10O2/c1-3(5)4(2)6/h3-6H,1-2H3
FormulaC4H10O2
PubChem ID262
Molweight90.122
LogP-0.38
Atoms16
Bonds15
H-bond Acceptor2
H-bond Donor2
Chemical ClassificationAlcohols

mVOC Specific Details

Boiling Point
DegreeReference
182 deg C at 1 atmRiddick, 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
PressureReference
0.243 mm Hg at 25 deg CNIST; 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
1D-NMR-Links

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaBacillus Amyloliquefaciens IN937aInduce growth promotion (leaf surface area), systemic resistance (ISR) and regulate auxin homeostasis in Arabidopsis thaliana.Ryu et al., 2003
BacteriaBacillus Subtilis GB03Induce growth promotion (leaf surface area), systemic resistance (ISR) and regulate auxin homeostasis in Arabidopsis thaliana.Ryu et al., 2003
BacteriaAzospirillum Brasilense Cdpromotion of performance of Chlorella sorokiniana Shihculture collection DSMZ 1843Amavizca et al. 2017
BacteriaBacillus Amyloliquefaciens IN937an/aLee et al., 2012
BacteriaBacillus Pumilus ES4promotion of performance of Chlorella sorokiniana ShihAmavizca et al. 2017
BacteriaBacillus Subtilis 168triggers induced systemic resistance (ISR) in ArabidopsisnaRyu et al., 2004
BacteriaBacillus Subtilis GB03n/aLee et al., 2012
BacteriaBurkholderia Thailandensis LMG 20219n/aBlom et al., 2011
BacteriaChromobacterium Violaceum CV0n/aBlom et al., 2011
BacteriaClostridium Sp.n/aStotzky and Schenk, 1976
BacteriaEscherichia Coli DH5apromotion of performance of Chlorella sorokiniana ShihAmavizca et al. 2017
BacteriaPaenibacillus Polymyxa E681n/aLee et al., 2012
BacteriaSerratia Proteamaculans B5an/aBlom et al., 2011
BacteriaStaphylococcus Saccharolyticus B5709clinical isolateLemfack et al. 2016
BacteriaStaphylococcus Warneri CCM 2730clinical isolate,human skinLemfack et al. 2016
BacteriaStenotrophomonas Rhizophilla Ep10-p69n/aBlom et al., 2011
FungiSaccharomyces Cerevisiaegrape vineBecher et al. 2012
FungiTuber Aestivumn/aFortywoodland of the Basilicata regionMauriello et al., 2004
FungiTuber Borchiin/aSplivallo et al., 2007
FungiTuber Melanosporumn/aSplivallo et al., 2007
FungiTuber Mesentericumn/aFortywoodland of the Basilicata regionMauriello et al., 2004
Fungi TuberSplivllo et al. 2007
BacteriaStreptomyces Spp.n/aSchulz and Dickschat, 2007
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaBacillus Amyloliquefaciens IN937an/an/a
BacteriaBacillus Subtilis GB03n/an/a
BacteriaAzospirillum Brasilense CdTSASPME-GCno
BacteriaBacillus Amyloliquefaciens IN937aTryptic soy agarSPME coupled with GC-MS
BacteriaBacillus Pumilus ES4TSASPME-GCno
BacteriaBacillus Subtilis 168Murashige and Skoog mediumcapillary GC;GC/MSYes
BacteriaBacillus Subtilis GB03Tryptic soy agarSPME coupled with GC-MS
BacteriaBurkholderia Thailandensis LMG 20219AngleHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaChromobacterium Violaceum CV0MR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaClostridium Sp.n/an/a
BacteriaEscherichia Coli DH5aTSASPME-GCno
BacteriaPaenibacillus Polymyxa E681Tryptic soy agarSPME coupled with GC-MS
BacteriaSerratia Proteamaculans B5aMR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaStaphylococcus Saccharolyticus B5709brain heart infusion mediumPorapak / GC/MSno
BacteriaStaphylococcus Warneri CCM 2730brain heart infusion mediumPorapak / GC/MSno
BacteriaStenotrophomonas Rhizophilla Ep10-p69MS Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
FungiSaccharomyces Cerevisiaesynthetic minimal mediumGC-MS, EIyes
FungiTuber Aestivumn/amicroextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)
FungiTuber Borchiin/an/a
FungiTuber Melanosporumn/an/a
FungiTuber Mesentericumn/amicroextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)
Fungi Tuberno
BacteriaStreptomyces Spp.n/an/a


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
IUPAC namedecanal
SMILESCCCCCCCCCC=O
InchiInChI=1S/C10H20O/c1-2-3-4-5-6-7-8-9-10-11/h10H,2-9H2,1H3
FormulaC10H20O
PubChem ID8175
Molweight156.269
LogP3.43
Atoms31
Bonds30
H-bond Acceptor1
H-bond Donor0
Chemical ClassificationAldehydes

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
PressureReference
0.103 mm Hg at 25 deg C/ from experimentally derived coefficientsDaubert, T.E., R.P. Danner. Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, D.C.: Taylor and Francis, 1989.
MS-Links
1D-NMR-Links

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaBacillus Amyloliquefaciens IN937atriggers induced systemic resistance (ISR) in ArabidopsisnaRyu et al., 2004
BacteriaBacillus SimplexReduction of movement or death of Panagrelleus redivivus and Bursaphelenchus xylophilus.Gu et al., 2007
BacteriaBacillus SubtilisReduction of movement or death of Panagrelleus redivivus and Bursaphelenchus xylophilus.Gu et al., 2007
BacteriaBacillus Subtilis 168triggers induced systemic resistance (ISR) in ArabidopsisnaRyu et al., 2004
BacteriaBacillus Subtilis GB03triggers induced systemic resistance (ISR) in ArabidopsisnaRyu et al., 2004
BacteriaBacillus WeihenstephanensisReduction of movement or death of Panagrelleus redivivus and Bursaphelenchus xylophilus.Gu et al., 2007
BacteriaBiofilms A (Rivularia Sp./Calothrix Parietina Community)n/aHoeckelmann et al., 2004
BacteriaBurkholderia Hospita LMG 20598n/aBlom et al., 2011
BacteriaCalothrix Parietina PCC 6303n/aHoeckelmann et al., 2004
BacteriaCalothrix Sp.n/aHoeckelmann et al., 2004
BacteriaCarnobacterium Divergens 9Pn/aErcolini et al., 2009
BacteriaCollimonas Pratensis TER91narhizosphere of Marram grass in sandy dune soils, NetherlandsGarbeva et al., 2014
BacteriaMicrobacterium OxydansReduction of movement or death of Panagrelleus redivivus and Bursaphelenchus xylophilus.Gu et al., 2007
BacteriaPaenibacillus Sp. P4narhizosphere of Marram grass in sandy dune soils, NetherlandsGarbeva et al., 2014
BacteriaPedobacter Sp. V48narhizosphere of Marram grass in sandy dune soils, NetherlandsGarbeva et al., 2014
BacteriaPhormidium Sp.n/aHoeckelmann et al., 2004
BacteriaPlectonema Notatumn/aHoeckelmann et al., 2004
BacteriaPlectonema Sp.n/aHoeckelmann et al., 2004
BacteriaPseudomonas Fragi 25Pn/aErcolini et al., 2009
BacteriaRivularia Sp.n/aHoeckelmann et al., 2004
BacteriaSerratia MarcescensReduction of movement or death of Panagrelleus redivivus and Bursaphelenchus xylophilus.Gu et al., 2007
BacteriaSerratia Plymuthica PRI-2Cnamaize rhizosphere, NetherlandsGarbeva et al., 2014
BacteriaStenotrophomonas MaltophiliaReduction of movement or death of Panagrelleus redivivus and Bursaphelenchus xylophilus.Gu et al., 2007
BacteriaStreptomyces LateritiusReduction of movement or death of Panagrelleus redivivus and Bursaphelenchus xylophilus.Gu et al., 2007
BacteriaTolypothrix Distortan/aHoeckelmann et al., 2004
FungiAscocoryne Sarcoides NRRL 50072n/aMallette et al. 2012
FungiCladosporium CladosporiodesHedlund et al 1995
FungiCladosporium HerbarumHedlund et al 1995
FungiFusarium Graminearum 15AcDONn/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON 1001tan/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON ZFR 29n/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON_4n/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON_5n/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON_6n/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON_7n/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON_8n/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON_9n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON 1002tn/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON 11791n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON 1509n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON 8046n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON NRRL38369n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON NRRL6394n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON ZFR 15n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON ZFR 37n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON ZFR 51n/aBusko et al., 2014
FungiFusarium Graminearum NIVn/aBusko et al., 2014
FungiFusarium Graminearum NIV 357n/aBusko et al., 2014
FungiFusarium Graminearum NIV ZFR 119n/aBusko et al., 2014
FungiFusarium Graminearum NIV ZFR 23n/aBusko et al., 2014
FungiFusarium Graminearum NIV ZFR 48n/aBusko et al., 2014
FungiFusarium Graminearum NIV_5n/aBusko et al., 2014
FungiFusarium Graminearum NIV_6n/aBusko et al., 2014
FungiFusarium Graminearum NIV_7n/aBusko et al., 2014
FungiFusarium Graminearum NIV_8n/aBusko et al., 2014
FungiMortierella Isabellinamor horizon of a spruce forest soil southeastern SwedenBengtsson et al 1991
FungiPenicillium Paneum (Conidia)n/aChitarra et al., 2004
FungiPenicillium SpinulosumHedlund et al 1995
FungiTrichodema Pseudokoningiin/aWheatley et al., 1997
FungiTrichodema Viriden/aWheatley et al., 1997
FungiTrichoderma VirideHung et al., 2013
FungiTuber Aestivumn/aAgricultural Centre of Castilla and León Community (Monasterio de la Santa Espina, Valladolid, Spain) and Navaleno (Soria, Spain).Diaz et al., 2003
FungiGanoderma Lucidumnasaprophytic on deciduous treesZiegenbein et al., 2006
FungiSpongiporus Leucomallellusnasaprophytic mostly on wet, old pinesZiegenbein et al., 2006
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaBacillus Amyloliquefaciens IN937aMurashige and Skoog mediumcapillary GC;GC/MSYes
BacteriaBacillus Simplexn/an/a
BacteriaBacillus Subtilisn/an/a
BacteriaBacillus Subtilis 168Murashige and Skoog mediumcapillary GC;GC/MSYes
BacteriaBacillus Subtilis GB03Murashige and Skoog mediumcapillary GC;GC/MSYes
BacteriaBacillus Weihenstephanensisn/an/a
BacteriaBiofilms A (Rivularia Sp./Calothrix Parietina Community)n/an/a
BacteriaBurkholderia Hospita LMG 20598MSHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaCalothrix Parietina PCC 6303n/an/a
BacteriaCalothrix Sp.n/an/a
BacteriaCarnobacterium Divergens 9Pn/an/a
BacteriaCollimonas Pratensis TER91sand containing artificial root exudatesGC/MSNo
BacteriaMicrobacterium Oxydansn/an/a
BacteriaPaenibacillus Sp. P4sand containing artificial root exudatesGC/MSNo
BacteriaPedobacter Sp. V48sand containing artificial root exudatesGC/MSNo
BacteriaPhormidium Sp.n/an/a
BacteriaPlectonema Notatumn/an/a
BacteriaPlectonema Sp.n/an/a
BacteriaPseudomonas Fragi 25Pn/an/a
BacteriaRivularia Sp.n/an/a
BacteriaSerratia Marcescensn/an/a
BacteriaSerratia Plymuthica PRI-2Csand containing artificial root exudatesGC/MSNo
BacteriaStenotrophomonas Maltophilian/an/a
BacteriaStreptomyces Lateritiusn/an/a
BacteriaTolypothrix Distortan/an/a
FungiAscocoryne Sarcoides NRRL 50072Minimal mediumPTR-MS and SPME GC-MS
FungiCladosporium CladosporiodesGC-MSno
FungiCladosporium HerbarumGC-MSno
FungiFusarium Graminearum 15AcDONyeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON 1001tayeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON ZFR 29yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON_4yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON_5yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON_6yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON_7yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON_8yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON_9yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON 1002tyeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON 11791yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON 1509yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON 8046yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON NRRL38369yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON NRRL6394yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON ZFR 15yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON ZFR 37yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON ZFR 51yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIVyeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV 357yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV ZFR 119yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV ZFR 23yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV ZFR 48yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV_5yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV_6yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV_7yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV_8yeast extract sucrose agarSPME/GC-MS
FungiMortierella Isabellinamalt extact agardiethyl extraction, GC-MSno
FungiPenicillium Paneum (Conidia)Malt extract mediumHeadspace analysis using a Fisons Instruments autosampler HS 800 (Interscience, Breda, The Netherlands) GC/MS.
FungiPenicillium SpinulosumGC-MSno
FungiTrichodema PseudokoningiiMalt extract/Low mediumGC/MS
FungiTrichodema VirideMalt extract/Low mediumGC/MS
FungiTrichoderma VirideMalt extract agar Headspace volatiles collected with colomn/TD-GC-MSYes
FungiTuber Aestivumn/an/a
FungiGanoderma LucidumnaGC/MSNo
FungiSpongiporus LeucomallellusnaGC/MSNo


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
IUPAC nameundecane
SMILESCCCCCCCCCCC
InchiInChI=1S/C11H24/c1-3-5-7-9-11-10-8-6-4-2/h3-11H2,1-2H3
FormulaC11H24
PubChem ID14257
Molweight156.313
LogP5.35
Atoms35
Bonds34
H-bond Acceptor0
H-bond Donor0
Chemical ClassificationAlkanes

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
PressureReference
0.412 mm Hg at 25 deg CDaubert TE, Danner RP; Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, DC: Taylor and Francis (1999)
MS-Links
1D-NMR-Links

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
FungiTrichoderma VirideHung et al., 2013
BacteriaBacillus Amyloliquefaciens IN937an/aLee et al., 2012
BacteriaBacillus Pumilus ES4promotion of performance of Chlorella sorokiniana ShihAmavizca et al. 2017
BacteriaBacillus Subtilis 168triggers induced systemic resistance (ISR) in ArabidopsisnaRyu et al., 2004
BacteriaBacillus Subtilis GB03n/aLee et al., 2012
BacteriaPaenibacillus Polymyxa E681n/aLee et al., 2012
BacteriaPseudomonas Aurantiacan/aFernando et al., 2005
BacteriaPseudomonas Chlororaphisn/aFernando et al., 2005
BacteriaPseudomonas Corrugaten/aFernando et al., 2005
BacteriaPseudomonas Fluorescensn/aFernando et al., 2005
BacteriaPseudomonas Putida ISOfn/aBlom et al., 2011
BacteriaSerratia Spp. B2675n/aBruce et al., 2004
BacteriaSerratia Spp. B675n/aBruce et al., 2004
FungiFusarium Graminearum 15AcDONn/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON 1001tan/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON ZFR 29n/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON_4n/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON_5n/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON_6n/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON_7n/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON_8n/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON_9n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON 1002tn/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON 11791n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON 1509n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON 8046n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON NRRL38369n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON NRRL6394n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON ZFR 15n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON ZFR 37n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON ZFR 51n/aBusko et al., 2014
FungiFusarium Graminearum NIVn/aBusko et al., 2014
FungiFusarium Graminearum NIV 357n/aBusko et al., 2014
FungiFusarium Graminearum NIV ZFR 119n/aBusko et al., 2014
FungiFusarium Graminearum NIV ZFR 23n/aBusko et al., 2014
FungiFusarium Graminearum NIV ZFR 48n/aBusko et al., 2014
FungiFusarium Graminearum NIV_5n/aBusko et al., 2014
FungiFusarium Graminearum NIV_6n/aBusko et al., 2014
FungiFusarium Graminearum NIV_7n/aBusko et al., 2014
FungiFusarium Graminearum NIV_8n/aBusko et al., 2014
FungiSaccharomyces Cerevisiae Y1001n/aBruce et al., 2004
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
FungiTrichoderma VirideMalt extract agar Headspace volatiles collected with colomn/TD-GC-MSYes
BacteriaBacillus Amyloliquefaciens IN937aTryptic soy agarSPME coupled with GC-MS
BacteriaBacillus Pumilus ES4TSASPME-GCno
BacteriaBacillus Subtilis 168Murashige and Skoog mediumcapillary GC;GC/MSYes
BacteriaBacillus Subtilis GB03Tryptic soy agarSPME coupled with GC-MS
BacteriaPaenibacillus Polymyxa E681Tryptic soy agarSPME coupled with GC-MS
BacteriaPseudomonas Aurantiacan/an/a
BacteriaPseudomonas Chlororaphisn/an/a
BacteriaPseudomonas Corrugaten/an/a
BacteriaPseudomonas Fluorescensn/an/a
BacteriaPseudomonas Putida ISOfMSHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaSerratia Spp. B2675n/an/a
BacteriaSerratia Spp. B675n/an/a
FungiFusarium Graminearum 15AcDONyeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON 1001tayeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON ZFR 29yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON_4yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON_5yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON_6yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON_7yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON_8yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON_9yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON 1002tyeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON 11791yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON 1509yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON 8046yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON NRRL38369yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON NRRL6394yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON ZFR 15yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON ZFR 37yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON ZFR 51yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIVyeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV 357yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV ZFR 119yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV ZFR 23yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV ZFR 48yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV_5yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV_6yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV_7yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV_8yeast extract sucrose agarSPME/GC-MS
FungiSaccharomyces Cerevisiae Y1001n/an/a


2,3,5,6-tetramethylpyrazine

Mass-Spectra

Compound Details

Synonymous names
Tetramethylpyrazin
TETRAMETHYLPYRAZINE
Chuanxiongzine
chuanxingzine
Ligustrazine
Liqustrazine
Tetrapyrazine
Ligustizine
FINHMKGKINIASC-UHFFFAOYSA-
FINHMKGKINIASC-UHFFFAOYSA-N
TMPZ
Bs factor
Pyrazine, tetramethyl-
PubChem8617
V80F4IA5XG
AC1L23J7
H601
KSC491G1N
ZINC4042
CT0189
SCHEMBL77624
UNII-V80F4IA5XG
CTK3J1316
N1918
2,5,6-Tetramethylpyrazine
ACMC-2099er
CHEMBL303697
NSC36080
NSC46451
FEMA 3237
HMS2235K03
HMS3371J08
BBL012277
BT000139
DTXSID6047070
HE000625
HE143578
HE296334
LS-3117
Opera_ID_849
SBB085945
STL163591
SY011353
ZB000557
A802574
M-4966
AC-10515
AJ-08191
AK-47432
AN-20604
ANW-16465
BR-47432
CJ-00093
DSSTox_GSID_47070
KB-81076
NSC 36080
NSC 46451
NSC-36080
NSC-46451
SC-43874
TRA0067329
ACN-S003305
BB_NC-2565
CHEBI:133246
DSSTox_CID_27070
DSSTox_RID_82085
MFCD00006146
ZINC00004042
2,3,5,6-Tetramethylpyrazine
AM20070299
CCG-207974
DB-003786
RTR-002428
ST24032257
ST45025457
TR-002428
AKOS003398567
I14-0730
Q-100069
FEMA No. 3237
FT-0609443
MLS000069594
Nat.2,3,5,6-Tetramethylpyrazine
SMR000059042
2,3,5,6-Tetramethylpyrazine, analytical standard
2,3,5,6-Tetramethyl pyrazine
2,3,5,6-Tetramethyl-pyrazine
Tox21_302313
Z1741976694
1124-11-4
MCULE-2834033564
NCGC00247063-01
NCGC00256097-01
2,3,5,6-Tetramethylpyrazine (natural)
EINECS 214-391-2
Pyrazine, 2,3,5,6-tetramethyl
87396-75-6
93615-56-6
CAS-1124-11-4
2,3,5,6-Tetramethylpyrazine, 98%
MolPort-002-473-658
Pyrazine, 2,3,5,6-tetramethyl-
AC-907/25014219
76494-51-4 (hydrochloride)
2,3,5,6-TETRAMETHYL-1,4-PYRAZINE
2,3,5,6-Tetramethylpyrazine, >=98%, FG
2,3,5,6,-Tetramethyl-1,4-pyrazine
2,3,5,6-Tetramethylpyrazine, natural, >=98%, FG
2,3,5,6-Tetramethylpyrazine, Vetec(TM) reagent grade, 98%
InChI=1/C8H12N2/c1-5-6(2)10-8(4)7(3)9-5/h1-4H3
IUPAC name2,3,5,6-tetramethylpyrazine
SMILESCC1=C(N=C(C(=N1)C)C)C
InchiInChI=1S/C8H12N2/c1-5-6(2)10-8(4)7(3)9-5/h1-4H3
FormulaC8H12N2
PubChem ID14296
Molweight136.198
LogP0.06
Atoms22
Bonds22
H-bond Acceptor2
H-bond Donor0
Chemical ClassificationPyrazines nitrogen compounds heterocyclic compounds

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaBacillus Spp.n/aSchulz and Dickschat, 2007
BacteriaCytophaga-Flavobacteria-Bacteroides Groupn/aSchulz and Dickschat, 2007
BacteriaBacillus Amyloliquefaciens IN937atriggers induced systemic resistance (ISR) in ArabidopsisnaRyu et al., 2004
BacteriaBacillus Subtilis 168triggers induced systemic resistance (ISR) in ArabidopsisnaRyu et al., 2004
BacteriaBacillus Subtilis GB03triggers induced systemic resistance (ISR) in ArabidopsisnaRyu et al., 2004
BacteriaBurkholderia Ambifaria LMG 17828n/aBurkholderia ambifaria LMG 17828 from root, LMG 19182 from rhizosphere and LMG 19467 from clinical.Groenhagen et al., 2013
BacteriaBurkholderia Ambifaria LMG 19182n/aBurkholderia ambifaria LMG 17828 from root, LMG 19182 from rhizosphere and LMG 19467 from clinical.Groenhagen et al., 2013
BacteriaBurkholderia Ambifaria LMG 19467n/aBurkholderia ambifaria LMG 17828 from root, LMG 19182 from rhizosphere and LMG 19467 from clinical.Groenhagen et al., 2013
BacteriaCytophaga-Flavobacterium-Bacteroides Group Strain ARK 10267n/aDickschat et al., 2005_3
BacteriaDinoroseobacter Shibae Strain DFL-27n/aDickschat et al., 2005_4
BacteriaLoktanella Hongkongensis Strain Bio-204n/aDickschat et al., 2005_6
BacteriaLoktanella Sp. Bio-204n/aDickschat et al., 2005_4
BacteriaPseudomonas Chlororaphis R47narhizosphere of field-grown potato plantsHunziker et al., 2015
BacteriaPseudomonas Frederiksbergensis S04naphyllosphere of field-grown potato plantsHunziker et al., 2015
BacteriaPseudomonas Frederiksbergensis S24naphyllosphere of field-grown potato plantsHunziker et al., 2015
BacteriaPseudomonas Jessenii S34naphyllosphere of field-grown potato plantsHunziker et al., 2015
BacteriaPseudomonas Syringae S22naphyllosphere of field-grown potato plantsHunziker et al., 2015
BacteriaStappia Marina Strain DFL-11n/aDickschat et al., 2005_6
BacteriaSulfitobacter Dubius BIO-205n/aDickschat et al., 2005_6
BacteriaSulfitobacter Pontiacus BIO-007n/aDickschat et al., 2005_6
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaBacillus Spp.n/an/a
BacteriaCytophaga-Flavobacteria-Bacteroides Groupn/an/a
BacteriaBacillus Amyloliquefaciens IN937aMurashige and Skoog mediumcapillary GC;GC/MSYes
BacteriaBacillus Subtilis 168Murashige and Skoog mediumcapillary GC;GC/MSYes
BacteriaBacillus Subtilis GB03Murashige and Skoog mediumcapillary GC;GC/MSYes
BacteriaBurkholderia Ambifaria LMG 17828Luria-Bertani medium, Malt Extractn/a
BacteriaBurkholderia Ambifaria LMG 19182Luria-Bertani medium, Malt Extractn/a
BacteriaBurkholderia Ambifaria LMG 19467Luria-Bertani medium, Malt Extractn/a
BacteriaCytophaga-Flavobacterium-Bacteroides Group Strain ARK 10267n/an/a
BacteriaDinoroseobacter Shibae Strain DFL-27n/an/a
BacteriaLoktanella Hongkongensis Strain Bio-204n/an/a
BacteriaLoktanella Sp. Bio-204n/an/a
BacteriaPseudomonas Chlororaphis R47LB mediumGC/MSYes
BacteriaPseudomonas Frederiksbergensis S04LB mediumGC/MSYes
BacteriaPseudomonas Frederiksbergensis S24LB mediumGC/MSYes
BacteriaPseudomonas Jessenii S34LB mediumGC/MSYes
BacteriaPseudomonas Syringae S22LB mediumGC/MSYes
BacteriaStappia Marina Strain DFL-11n/an/a
BacteriaSulfitobacter Dubius BIO-205n/an/a
BacteriaSulfitobacter Pontiacus BIO-007n/an/a


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
IUPAC namedecane
SMILESCCCCCCCCCC
InchiInChI=1S/C10H22/c1-3-5-7-9-10-8-6-4-2/h3-10H2,1-2H3
FormulaC10H22
PubChem ID15600
Molweight142.286
LogP4.91
Atoms32
Bonds31
H-bond Acceptor0
H-bond Donor0
Chemical ClassificationAlkanes

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
PressureReference
1.43 mm Hg at 25 deg CDaubert, T.E., R.P. Danner. Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, D.C.: Taylor and Francis, 1989.
MS-Links
1D-NMR-Links

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaBacillus Amyloliquefaciens IN937atriggers induced systemic resistance (ISR) in ArabidopsisnaRyu et al., 2004
BacteriaBacillus Subtilis 168triggers induced systemic resistance (ISR) in ArabidopsisnaRyu et al., 2004
BacteriaBacillus Subtilis GB03triggers induced systemic resistance (ISR) in ArabidopsisnaRyu et al., 2004
BacteriaCarnobacterium Divergens 9Pn/aErcolini et al., 2009
BacteriaPseudomonas Aurantiacan/aFernando et al., 2005
BacteriaPseudomonas Chlororaphisn/aFernando et al., 2005
BacteriaPseudomonas Corrugaten/aFernando et al., 2005
BacteriaPseudomonas Fluorescensn/aFernando et al., 2005
Fungin/aFortywoodland of the Basilicata regionMauriello et al., 2004
FungiNoneFortywoodland of the Basilicata regionMauriello et al., 2004
FungiCladosporium CladosporiodesHedlund et al 1995
FungiCladosporium HerbarumHedlund et al 1995
FungiPenicillium SpinulosumHedlund et al 1995
FungiTuber Borchiin/aFortywoodland of the Basilicata regionMauriello et al., 2004
FungiTuber Brumalen/aFortywoodland of the Basilicata regionMauriello et al., 2004
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaBacillus Amyloliquefaciens IN937aMurashige and Skoog mediumcapillary GC;GC/MSYes
BacteriaBacillus Subtilis 168Murashige and Skoog mediumcapillary GC;GC/MSYes
BacteriaBacillus Subtilis GB03Murashige and Skoog mediumcapillary GC;GC/MSYes
BacteriaCarnobacterium Divergens 9Pn/an/a
BacteriaPseudomonas Aurantiacan/an/a
BacteriaPseudomonas Chlororaphisn/an/a
BacteriaPseudomonas Corrugaten/an/a
BacteriaPseudomonas Fluorescensn/an/a
Fungin/amicroextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)
FungiNonemicroextraction–gas chromatography–mass spectrometry analysis (SPME–GC–MS)No
FungiCladosporium CladosporiodesGC-MSno
FungiCladosporium HerbarumGC-MSno
FungiPenicillium SpinulosumGC-MSno
FungiTuber Borchiin/amicroextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)
FungiTuber Brumalen/amicroextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)