Results for:
Species: Bacillus amyloliquefaciens UCMB5113

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

C₄H₈O₂

PubChem ID

179

Molweight

88.106

LogP

-0.14

Atoms

Bonds

H-bond Acceptor

H-bond Donor

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 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	PogaÄiÄ‡ 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 LeÃƒÂ³n 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-dione

Mass-Spectra

Compound Details

Synonymous names

dimethylglyoxal

Butanedione

biacetyl

diacetyl

dimethyl diketone

QSJXEFYPDANLFS-UHFFFAOYSA-N

Dimethyl glyoxal

Biacetyl; BDM

AC1L19PK

ACMC-1AE2K

Diacetyl (natural)

Glyoxal, dimethyl-

2,3-diketobutane

KSC235Q7P

R557

2,3 butandione

2,3-butandione

2,3-butanedione

2,3-dioxobutane

2.3-butanedione

NSC8750

UN2346

2,3-Butadione

B0682

BDBM22725

CCRIS 827

CTK1D5877

HMDB03407

HSDB 297

K324J5K4HM

SGCUT00113

CHEMBL365809

LP00387

LS-116

RP18441

(CH3CO)2

2,3-Butanedione, analytical standard

C00741

HMS3261M15

UNII-K324J5K4HM

WLN: 1VV1

AN-1414

BBL027725

Butan-2,3-dione

Butane-2,3-dione

Diacetyl, natural, >=95%

DTXSID6021583

NSC 8750

NSC-8750

OR000189

OR109765

OR306804

A826155

Buta-2,3-dione

CHEBI:16583

D 3634

DSSTox_CID_1583

ZINC1532732

ANW-41516

DSSTox_GSID_21583

KB-16658

Lopac-D-3634

BB_SC-8804

Butanedione [UN2346]

DSSTox_RID_76219

LMFA12000012

MFCD00008756

ZINC01532732

AI3-03313

CCG-204481

DB-003226

RTR-016761

to_000005

TR-016761

AKOS000118816

I14-1154

Lopac0_000387

BRN 0605398

EU-0100387

FEMA No. 2370

FT-0609502

FT-0624585

FT-0663924

2,3-Butanedione, 97%

Tox21_201218

Tox21_500387

431-03-8

F0001-1188

Butanedione [UN2346] [Flammable liquid]

MCULE-5742661187

NCGC00015336-01

NCGC00015336-02

NCGC00015336-03

NCGC00015336-04

NCGC00015336-05

NCGC00015336-06

NCGC00090746-01

NCGC00090746-02

NCGC00090746-03

NCGC00258770-01

NCGC00261072-01

CAS-431-03-8

EINECS 207-069-8

2,3-Butanedione (8CI,9CI)

151677-70-2

Butanedione [UN2346] [Flammable liquid]

MolPort-001-768-865

57419-EP2275409A1

57419-EP2275422A1

57419-EP2289483A1

57419-EP2298755A1

57419-EP2308878A2

157009-EP2283898A1

4-01-00-03644 (Beilstein Handbook Reference)

DEE64962-0BD5-454C-8BDA-FDBD33C47181

InChI=1/C4H6O2/c1-3(5)4(2)6/h1-2H

Microorganism:

Yes

IUPAC name

butane-2,3-dione

SMILES

CC(=O)C(=O)C

Inchi

InChI=1S/C4H6O2/c1-3(5)4(2)6/h1-2H3

Formula

C₄H₆O₂

PubChem ID

650

Molweight

86.09

LogP

0.4

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

Ketones

mVOC Specific Details

Volatilization

The Henry's Law constant for diacetyl is 1.33X10-5 atm-cu m/mole(1). This Henry's Law constant indicates that diacetyl 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 2.7 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 22 days(SRC). Diacetyl's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). Diacetyl is expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 56.8 mm Hg(3).
Literature: (1) Betterton EA; Atmos Environ 25A:1473-7 (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) Boublik T et al; The vapor pressures of pure substances. Vol. 17. Amsterdam, Netherlands: Elsevier Sci. Publ (1984)

Soil Adsorption

The Koc of diacetyl is estimated as 1(SRC), using a log Kow of -1.34(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that diacetyl is expected to have very mobility in soil.
Literature: (1) Hansch C et al; Exploring QSAR. Hydrophobic, Electronic, and Steric Constants. ACS Prof Ref Book. Heller SR, consult. ed., Washington, DC: Amer Chem Soc p. 9 (1995) (2) US EPA; Estimation Program Interface (EPI) Suite. Ver. 4.1. Nov, 2012. Available from, as of May 31, 2016: http://www2.epa.gov/tsca-screening-tools (3) Swann RL et al; Res Rev 85: 17-28 (1983)

Vapor Pressure

Pressure	Reference
56.8 mm Hg at 25 deg C	Boublik, T., Fried, V., and Hala, E., The Vapour Pressures of Pure Substances. Second Revised Edition. Amsterdam: Elsevier, 1984.

MS-Links

MS-MS Spectrum 20763

MS-MS Spectrum 22313

MS-MS Spectrum 22579

MS-MS Spectrum 2287 - Quattro_QQQ 25V Positive delivery=Flow_Injection analyzer=Triple_Quad

MS-MS Spectrum 2288 - Quattro_QQQ 40V Positive delivery=Flow_Injection analyzer=Triple_Quad

MS-MS Spectrum 2286 - Quattro_QQQ 10V Positive delivery=Flow_Injection analyzer=Triple_Quad

MS-MS Spectrum 5923 - EI-B (HITACHI M-80B) Positive

MS-MS Spectrum 5924 - EI-B (HITACHI RMU-7M) Positive

1D-NMR-Links

1D NMR Spectrum 2384 - JEOL 300 MHz 1H NMR

1D NMR Spectrum 3078 - JEOL 22.53 MHz 13C NMR

Microorganisms emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Bacteria	Staphylococcus Epidermidis		DSMZ	Verhulst et al. 2010
Bacteria	Coagulase-negative Staphylococci	n/a		Hettinga et al., 2008
Bacteria	Escherichia Coli		National collection of type cultures (NCTC) UK	Tait et al., 2014
Bacteria	Staphylococcus Aureus		National collection of type cultures (NCTC) UK	Tait et al., 2014
Bacteria	Streptococcus Dysgalactiae	n/a		Hettinga et al., 2008
Bacteria	Streptococcus Uberis	n/a		Hettinga et al., 2008
Bacteria	Klebsiella Pneumoniae ATCC 13883			Rees et al. 2016
Bacteria	Bacillus Amyloliquefaciens IN937a	n/a		Lee et al., 2012
Bacteria	Bacillus Amyloliquefaciens UCMB5113	na	na	Asari et al., 2016
Bacteria	Bacillus Subtilis GB03	n/a		Lee et al., 2012
Bacteria	Escherichia Coli	n/a		Hettinga et al., 2008
Bacteria	Klebsiella Pneumoniae ATCC 13883			Rees et al. 2017
Bacteria	Lactobacillus Rhamnosus LSL 222	can be used to modify or intensify the flavour of industrial cheeses or fermented milks or to preserve the peculiar flavour of traditional dairy products		PogaÄiÄ‡ et al., 2015
Bacteria	Paenibacillus Polymyxa E681	n/a		Lee et al., 2012
Bacteria	Paenibacillus Polymyxa Sb3-1		collection TU Graz	Rybakova et al. 2017
Bacteria	Staphylococcus Aureus	n/a		Hettinga et al., 2008
Bacteria	Staphylococcus Sciuri	na	from the gut flora of pea aphid Acyrthosiphon pisum honeydew	Leroy et al., 2011
Fungi	Tuber Aestivum	n/a	T. melanosporum was from the cultivated truffle zones in the province and T. aestivum from the natural truffle zones in the same region	Cullere et al., 2010
Fungi	Tuber Melanosporum	n/a	T. melanosporum was from the cultivated truffle zones in the province and T. aestivum from the natural truffle zones in the same region	Cullere et al., 2010
Bacteria	Lactobacillus Rhamnosus LSL 222	na	na	PogaÄiÄ‡ et al., 2016
Fungi	Tuber Borchii	Aroma active compound in Tuber melanosporum and Tuber aestivum syn Tuber uncinatum	na	Splivallo and Ebeler 2015
Bacteria	Staphylococcus Sp.	n/a		Schulz and Dickschat, 2007

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Bacteria	Staphylococcus Epidermidis	CLSA, charcoal, GC-MS		no
Bacteria	Coagulase-negative Staphylococci	Milk	HS-SPME/GC-MS
Bacteria	Escherichia Coli	milk samples	GC-MS(BPX-5)	no
Bacteria	Staphylococcus Aureus	milk samples	GC-MS(BPX-5)	no
Bacteria	Streptococcus Dysgalactiae	Milk	HS-SPME/GC-MS
Bacteria	Streptococcus Uberis	Milk	HS-SPME/GC-MS
Bacteria	Klebsiella Pneumoniae ATCC 13883	LB	GCxGC-TOF-MS	no
Bacteria	Bacillus Amyloliquefaciens IN937a	Tryptic soy agar	SPME coupled with GC-MS
Bacteria	Bacillus Amyloliquefaciens UCMB5113	M9A	GC/MS	No
Bacteria	Bacillus Subtilis GB03	Tryptic soy agar	SPME coupled with GC-MS
Bacteria	Escherichia Coli	Milk	HS-SPME/GC-MS
Bacteria	Klebsiella Pneumoniae ATCC 13883	LB	SPME / GCxGC-TOFMS	no
Bacteria	Lactobacillus Rhamnosus LSL 222	Man Rogosa Sharpe broth (MRS)	Tenaxâ„¢-trap/GC-MS
Bacteria	Paenibacillus Polymyxa E681	Tryptic soy agar	SPME coupled with GC-MS
Bacteria	Paenibacillus Polymyxa Sb3-1		GC-MS / SPME	no
Bacteria	Staphylococcus Aureus	Milk	HS-SPME/GC-MS
Bacteria	Staphylococcus Sciuri	864 liquid medium	SPME-GC/MS
Fungi	Tuber Aestivum	n/a	Gas chromatography-olfactometry (GC-O)
Fungi	Tuber Melanosporum	n/a	Gas chromatography-olfactometry (GC-O)
Bacteria	Lactobacillus Rhamnosus LSL 222	curd-based broth medium	GC/MS	Yes
Fungi	Tuber Borchii	na	SPME-GC/MS/O); GC-R	Yes
Bacteria	Staphylococcus Sp.	n/a	n/a

3-methylbutan-1-ol

Mass-Spectra

Compound Details

Synonymous names

Isobutylcarbinol

isopentylalcohol

Isopentylalkohol

ISOAMYLALCOHOL

Isopentanol

Alcool isoamylique

Fuseloel

Isoamylol

Isobutyl carbinol

Isopentyl alcohol

PHTQWCKDNZKARW-UHFFFAOYSA-N

Amylowy alkohol

Fermentation amyl alcohol

Iso-amylalkohol

Isoamyl alcohol

Isoamyl alkohol

isoamyl-alcohol

Alcool amilico

Primary isoamyl alcohol

3-methylbutanoI

3-Methylbutanol

Fusel Oil

AC1Q7CHF

Iso-amyl alcohol

potato-spirit oil

ACMC-1ADLL

Huile de fusel

i-Amyl Alcohol

Isoamyl alcohol, primary

3-Methylbutanol, analytical standard

DEM9NIT1J4

3-methyl butanol

3-methyl-Butanol

3-Metil-butanolo

AC1L1L9D

AC1Q1PG0

ISOAMYL ALCOHOL, ACS

Alcool isoamylique [French]

isopentan-1-ol

UNII-DEM9NIT1J4

Alcool amilico [Italian]

Amylowy alkohol [Polish]

Iso-amylalkohol [German]

Isoamyl alcohol (natural)

KSC175S7D

1-Hydroxy-3-Methylbutane

7340AF

Isoamyl alkohol [Czech]

NATURAL ISOAMYL ALCOHOL - TECHNICAL GRADE

NSC1029

NSC7905

CTK0H5971

HMDB06007

HSDB 605

I0289

Isoamyl alcohol (primary and secondary)

NATURAL ISOAMYL ALCOHOL P & F

QSPL 002

3-methylbutane-1-ol

CHEMBL372396

DB02296

Isopentyl alcohol (8CI)

2-Methyl-4-butanol

3-methyl 1-butanol

3-Methyl-1-butanol

3-Methylbutan-1-ol

C07328

CCRIS 8806

ZINC896830

DTXSID3025469

FEMA Number 2057

Jsp001579

LP092178

LS-2837

NSC 1029

NSC-1029

NSC-7905

OR034211

OR210114

STL282718

UNII-2NK7O363Q6 component PHTQWCKDNZKARW-UHFFFAOYSA-N

ZB015111

3-Metil-butanolo [Italian]

Butanol, 3-methyl-

CHEBI:15837

DSSTox_CID_5469

3-Methyl-1-butanol, analytical standard

AN-22920

ANW-18132

DSSTox_GSID_25469

Isoamyl alcohol (3-methyl butanol)

KB-70935

3-Methyl-Butan-1-Ol

DSSTox_RID_77799

LMFA05000108

Magnesium bis(3-methylbutan-1-olate)

Methyl-3-butan-1-ol

MFCD00002934

ZINC00896830

AI3-15288

Isoamyl alcohol, >=98%, FG

RTR-003692

TR-003692

3-METHYL-1-BUTANOL, REAG

AKOS000118739

FEMA No. 2057

FT-0616032

TRA-0206228

1-Butanol, 3-methyl-

3-Methyl-1-butanol, mixture of isomers

Butan-1-ol, 3-methyl

I14-14690

Z955123582

Isoamyl alcohol, natural, >=98%, FG

Tox21_302359

WLN: Q2Y1 & 1

123-51-3

F0001-0367

3-Methyl-1-butanol, 98%

3-METHYL-BUTAN-(1)-OL

6423-06-9

MCULE-7411270401

NCGC00255329-01

CAS-123-51-3

EINECS 204-633-5

EINECS 229-179-5

3-Methyl-1-butanol, anhydrous, >=99%

3-Methyl-1-butanol, United States Pharmacopeia (USP) Reference Standard

3-Methyl-1-butanol, technical grade, 95%

3-Methylbutanol, BioReagent, for molecular biology, >=98.5%

1973-EP2281899A2

1973-EP2316937A1

3-Methyl-1-butanol, LR, >=98%

3-Methyl-1-butanol, reagent grade, 98%

MolPort-001-793-103

123-51-3 (Parent)

74374-EP2269986A1

74374-EP2308857A1

74374-EP2380568A1

3-Methyl-1-butanol, biotech. grade, >=99%

3-Methyl-1-butanol, ReagentPlus(R), >=99%

117932-EP2287147A2

117932-EP2298768A1

6423-06-9 (magnesium salt)

3-Methyl-1-butanol, ACS reagent, >=98.5%

3-Methyl-1-butanol, JIS special grade, >=98.0%

3-Methyl-1-butanol, SAJ first grade, >=96.0%

3-Methylbutanol, BioUltra, for molecular biology, >=99.0% (GC)

3-Methyl-1-butanol, p.a., 99.8%

3-Methyl-1-butanol, ACS, 98.5% min. 500ml

3-Methylbutanol, puriss. p.a., ACS reagent, >=98.5% (GC)

3-Methylbutanol, p.a., ACS reagent, reag. ISO, reag. Ph. Eur., 98.5%

InChI=1/C5H12O/c1-5(2)3-4-6/h5-6H,3-4H2,1-2H

Microorganism:

Yes

IUPAC name

3-methylbutan-1-ol

SMILES

CC(C)CCO

Inchi

InChI=1S/C5H12O/c1-5(2)3-4-6/h5-6H,3-4H2,1-2H3

Formula

(CH₃)₂CHCH₂CH₂OH

PubChem ID

31260

Molweight

88.15

LogP

1.09

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

Alcohols Alcohol

mVOC Specific Details

Volatilization

The Henry's Law constant for isopentanol is 1.41X10-5 atm-cu m/mol(1). Using this value for the Henry's Law constant, one can estimate that the volatilization half-life of isopentanol in a model river 1 m deep flowing at 1 m/s with a wind speed of 3 m/s is 2.55 days(2). Similarly, the half-life of isopentanol in a model lake 1 m deep with a 0.05 m/s current and a 0.5 m/s wind is 21 days(2). In view of isopentanol's relatively high vapor pressure, 2.37 mm Hg at 25 deg C(3) and moderate Henry's Law constant and low adsorptivity to soil, isopentanol would be expected to volatilize from dry and moist soil(SRC).
Literature: (1) Butler JAV et al; J Chem Soc 1935: 280-5 (1935) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. NY: McGraw-Hill Chapt 15 (1982) (3) Riddick JA et al; Organic Solvents 4th ed; pp. 221-2 NY: Wiley (1986)

Soil Adsorption

The Koc for isopentanol estimated from its water solubility, 26.7 mg/L(1), using recommended regression equations are 720(2) and 679(4). However, the chemicals used in developing these equations were mainly pesticides and their structures are not similar to isopentanol. The Koc for isopentanol estimated from molecular structure is 4(3). This should be a reasonable estimate for the Koc because it is close to the experimental value for the structurally similar chemical, 1-pentanol, 1.6(6). According to a suggested classification scheme(5), the estimated Kocs based on molecular structure suggests that isopentanol is very highly mobile in soil(SRC).
Literature: (1) Riddick JA et al; Organic Solvents 4th ed; pp. 211-2 NY: Wiley (1986) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. NY: McGraw-Hill Chapt 4 (1982) (3) Meylan WM et al; Environ Sci Technol 26: 1560-7 (1992) (4) Wauchope RD et al; Rev Environ Contam Toxicol 123: 1-155 (1991) (5) Swann RL et al; Res Rev 85: 17-28 (1983) (6) Gerstl Z, Helling CS; J Environ Sci Health B22: 55-69 (1987)

Vapor Pressure

Pressure	Reference
2.37 mm Hg @ 25 deg C	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. 211

MS-Links

1D-NMR-Links

Microorganisms emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Bacteria	Bacillus Amyloliquefaciens IN937a	n/a		Lee et al., 2012
Bacteria	Bacillus Subtilis GB03	n/a		Lee et al., 2012
Bacteria	Chryseobacterium Sp. AD48	na	na	Tyc et al., 2015
Bacteria	Legionella Pneumophila	could serve as potential biomarkers to distinguish between viruses and bacteria		Qader et al., 2015
Bacteria	Paenibacillus Polymyxa E681	n/a		Lee et al., 2012
Fungi	Ascocoryne Sarcoides NRRL 50072	n/a		Mallette et al. 2012
Fungi	Muscodor Albus CZ-620	n/a		Corcuff et al., 2011
Fungi	Muscodor Albus CZ-621		rye grains	Corcuff et al., 2011
Fungi	Muscodor Crispans		Wild pineapple plant, Ananas ananassoides	Mitchell et al., 2010
Fungi	Phoma Sp.	n/a		Strobel et al., 2014
Fungi	Phomopsis Sp.	na	endophyte of Odontoglossum sp.	Singh et al., 2011
Fungi	Trichoderma Atroviride	n/a		Crutcher et al., 2013
Fungi	Trichoderma Virens	n/a		Crutcher et al., 2013
Bacteria	Arthrobacter Agilis UMCV2	na	rhizosphere of maize plants	VelÃ¡zquez-Becerra et al.,2011
Fungi	Aspergillus Flavus	n/a		Stotzky and Schenk, 1976
Fungi	Boletus Variegatus	n/a		Stotzky and Schenk, 1976
Fungi	Neurospora Sitophila ATCC 46892	n/a		Pastore et al.,1994
Fungi	Neurospora Sp.	n/a		Pastore et al.,1994
Bacteria	Bacillus Cereus B-569	n/a		Blom et al., 2011
Bacteria	Burkholderia Andropogonis LMG 2129	n/a		Blom et al., 2011
Bacteria	Burkholderia Anthina LMG 20980	n/a		Blom et al., 2011
Bacteria	Burkholderia Caledonica LMG 19076	n/a		Blom et al., 2011
Bacteria	Burkholderia Caryophylli LMG 2155	n/a		Blom et al., 2011
Bacteria	Burkholderia Cepacia LMG 1222	n/a		Blom et al., 2011
Bacteria	Burkholderia Cepacia LMG 1222 358		Rhizosphere	Blom et al., 2011
Bacteria	Burkholderia Fungorum LMG 16225	n/a		Blom et al., 2011
Bacteria	Burkholderia Gladioli LMG 2216	n/a		Blom et al., 2011
Bacteria	Burkholderia Glathei LMG 14190	n/a		Blom et al., 2011
Bacteria	Burkholderia Glumae LMG 2196	n/a		Blom et al., 2011
Bacteria	Burkholderia Graminis LMG 18924	n/a		Blom et al., 2011
Bacteria	Burkholderia Hospita LMG 20598	n/a		Blom et al., 2011
Bacteria	Burkholderia Kururiensis LMG 19447	n/a		Blom et al., 2011
Bacteria	Burkholderia Lata LMG 22485	n/a		Blom et al., 2011
Bacteria	Burkholderia Lata LMG 6993	n/a		Blom et al., 2011
Bacteria	Burkholderia Phenazinium LMG 2247	n/a		Blom et al., 2011
Bacteria	Burkholderia Phenoliruptrix LMG 22037	n/a		Blom et al., 2011
Bacteria	Burkholderia Phytofirmans LMG 22487	n/a		Blom et al., 2011
Bacteria	Burkholderia Pyrrocinia LMG 21822	n/a		Blom et al., 2011
Bacteria	Burkholderia Sacchari LMG 19450	n/a		Blom et al., 2011
Bacteria	Burkholderia Sordidicola LMG 22029	n/a		Blom et al., 2011
Bacteria	Burkholderia Terricola LMG 20594	n/a		Blom et al., 2011
Bacteria	Burkholderia Thailandensis LMG 20219	n/a		Blom et al., 2011
Bacteria	Burkholderia Tropica LMG 22274	n/a		Blom et al., 2011
Bacteria	Burkholderia Xenovorans LMG 21463	n/a		Blom et al., 2011
Bacteria	Cellulomonas Uda	n/a		Blom et al., 2011
Bacteria	Chromobacterium Violaceum CV0	n/a		Blom et al., 2011
Bacteria	Citrobacter Freundii		American Type Culture Collection	Robacker and Bartelt 1997
Bacteria	Cupriavidus Necator LMG 1199	n/a		Blom et al., 2011
Bacteria	Enterobacter Agglomerans		Amherst collection	Epsky et al. 1998
Bacteria	Enterobacter Cloacae	n/a		Arnold and Senter, 1998
Bacteria	Enterobacter Cloacae SM 639	na	ubiquitary,intestinal	Schoeller et al., 1997
Bacteria	Escherichia Coli	n/a		Tait et al., 2014
Bacteria	Escherichia Coli ATCC15547		American Type Culture Collection (ATCC), Rockville, MD or wild strains identified at the University of Kentucky Dept. of Animal Sciences Food Microbiology Laboratory	Elgaali et al. 2002
Bacteria	Escherichia Coli OP50	n/a		Blom et al., 2011
Bacteria	Haemophilus Influenzae		humans, respiratory infections	Abd El Qader et al. 2015
Bacteria	Klebsiella Pneumoniae	n/a		Tait et al., 2014
Bacteria	Klebsiella Pneumoniae ATCC 13883			Rees et al. 2017
Bacteria	L Isteria Monocytogenes	n/a		Arnold and Senter, 1998
Bacteria	Lactobacillus Casei		fermented milk	Gallegos et al. 2017
Bacteria	Lactobacillus Lactis Subsp. Cremoris		Spanish strain collection CECT	Gallegos et al. 2017
Bacteria	Lactobacillus Lactis Subsp. Lactis		Spanish strain collection CECT	Gallegos et al. 2017
Bacteria	Lactobacillus Paracasei Subsp Paracasei		Spanish strain collection CECT	Gallegos et al. 2017
Bacteria	Legionella Pneumophila		humans, respiratory infections	Abd El Qader et al. 2015
Bacteria	Limnobacter Thiooxidans LMG 19593	n/a		Blom et al., 2011
Bacteria	Moraxella Catarrhalis		humans, respiratory infections	Abd El Qader et al. 2015
Bacteria	Mycobacterium Bovis	n/a		MCNerney et al., 2013
Bacteria	Pandoraea Norimbergensis LMG 18379	n/a		Blom et al., 2011
Bacteria	Pseudomonas Aeruginosa	n/a		Arnold and Senter, 1998
Bacteria	Pseudomonas Chlororaphis	n/a		Blom et al., 2011
Bacteria	Pseudomonas Fluorescens WCS 417r	n/a		Blom et al., 2011
Bacteria	Pseudomonas Perolens ATCC 10757	na	sterile fish muscle (Sebastes melanops)	Miller et al., 1973
Bacteria	Pseudomonas Putida ISOf	n/a		Blom et al., 2011
Bacteria	Salmonella Enteritidis	n/a		Arnold and Senter, 1998
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 42M	n/a		Ercolini et al., 2009
Bacteria	Serratia Proteamaculans B5a	n/a		Blom et al., 2011
Bacteria	Staphylococcus Aureus	n/a		Tait et al., 2014
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
Bacteria	Stenotrophomonas Rhizophilla Ep10-p69	n/a		Blom et al., 2011
Bacteria	Streptomyces Albidoflavus AMI 246	n/a		Schoeller et al., 2002
Bacteria	Streptomyces Albus Subsp. Pathocidicus IFO 13812	n/a		Schoeller et al., 2002
Bacteria	Streptomyces Antibioticus CBS 659.68	n/a		Schoeller et al., 2002
Bacteria	Streptomyces Antibioticus ETH 22014	n/a		Schoeller et al., 2002
Bacteria	Streptomyces Aureofaciens ETH 13387	n/a		Schoeller et al., 2002
Bacteria	Streptomyces Aureofaciens ETH 28832	n/a		Schoeller et al., 2002
Bacteria	Streptomyces Coelicolor ATCC 21666	n/a		Schoeller et al., 2002
Bacteria	Streptomyces Coelicolor DSM 40233	n/a		Schoeller et al., 2002
Bacteria	Streptomyces Diastatochromogenes ETH 18822	n/a		Schoeller et al., 2002
Bacteria	Streptomyces Diastatochromogenes IFO 13814	n/a		Schoeller et al., 2002
Bacteria	Streptomyces Griseus ATCC 23345	n/a		Schoeller et al., 2002
Bacteria	Streptomyces Griseus IFO 13849	n/a		Schoeller et al., 2002
Bacteria	Streptomyces Hirsutus ATCC 19773	n/a		Schoeller et al., 2002
Bacteria	Streptomyces Hirsutus ETH 1666	n/a		Schoeller et al., 2002
Bacteria	Streptomyces Hygroscopicus ATCC 27438	n/a		Schoeller et al., 2002
Bacteria	Streptomyces Hygroscopicus IFO 13255	n/a		Schoeller et al., 2002
Bacteria	Streptomyces Murinus DSM 40091	n/a		Schoeller et al., 2002
Bacteria	Streptomyces Murinus NRRL 8171	n/a		Schoeller et al., 2002
Bacteria	Streptomyces Olivaceus ETH 6445	n/a		Schoeller et al., 2002
Bacteria	Streptomyces Olivaceus ETH 7437	n/a		Schoeller et al., 2002
Bacteria	Streptomyces Rishiriensis AMI 224	n/a		Schoeller et al., 2002
Bacteria	Streptomyces Spp. AMI 240	n/a		Schoeller et al., 2002
Bacteria	Streptomyces Thermoviolaceus CBS 111.62	n/a		Schoeller et al., 2002
Bacteria	Thermomonospora Fusca DSM 43792	na	soil	Wilkins, 1996
Fungi	Armillaria Mellea	n/a		Mueller et al., 2013
Fungi	Aspergillus Candidus		compost	Fischer et al. 2052
Fungi	Aspergillus Fumigatus		compost	Fischer et al. 2052
Fungi	Aspergillus Fumigatus Strain FGSC A1163			Heddergott et al. 2014
Fungi	Aspergillus Ornatus	n/a		Meruva et al., 2004
Fungi	Aspergillus Versicolor			Schleibinger et al.,2005
Fungi	Aspergillus Versicolor Tiraboschi	na	damp indoor environments, food products	Sunesson et al., 1995
Fungi	Aspergillus Vesicolor		compost	Fischer et al. 2052
Fungi	Aureobasidium Pullulans FN868849	attracts wasps	isolated from apples (with lepidopteran orchard pests)	Davis et al., 2012
Fungi	Candida Shehatae		cacti, fruits, insects, natural habitats	Nout and Bartelt 1998
Fungi	Chaetomium Globosum			Schleibinger et al.,2005
Fungi	Emericella Nidulans		compost	Fischer et al. 2052
Fungi	Eurotium Amstelodami			Schleibinger et al.,2005
Fungi	Fusarium Sp			Pierce et al. 1991
Fungi	Hansenula Holstii		whole beetles, beetle guts, loblolly pine	Brand et al. 1977
Fungi	Laccaria Bicolor	n/a		Mueller et al., 2013
Fungi	Mortierella Isabellina		mor horizon of a spruce forest soil southeastern Sweden	Bengtsson et al 1991
Fungi	Paecilomyces Variotii		compost	Fischer et al. 2052
Fungi	Paecilomyces Variotii Bain	na	compost, soils, food products	Sunesson et al., 1995
Fungi	Paxillus Involutus MAJ	n/a		Mueller et al., 2013
Fungi	Paxillus Involutus NAU	n/a		Mueller et al., 2013
Fungi	Pencillium Chrysogenum	None	None	Meruva et al., 2004
Fungi	Penicillium Aurantiogriseum	n/a		Boerjesson et al., 1990
Fungi	Penicillium Brevicompactum			Schleibinger et al.,2005
Fungi	Penicillium Chrysogenum	n/a		Meruva et al., 2004
Fungi	Penicillium Clavigerum		compost	Fischer et al. 2052
Fungi	Penicillium Commune Pitt	na	in dry-cured meat products, cheese	Sunesson et al., 1995
Fungi	Penicillium Corymbiferum			Pierce et al. 1991
Fungi	Penicillium Crustosum		compost	Fischer et al. 2052
Fungi	Penicillium Glabrum		compost	Fischer et al. 2052
Fungi	Penicillium Sp.	n/a		Bjurman et al., 1997
Fungi	Phialophora Fastigiata Conant	na	na	Sunesson et al., 1995
Fungi	Pholiota Squarrosa	n/a		Mueller et al., 2013
Fungi	Rhizopus Stolonifer	n/a		Meruva et al., 2004
Fungi	Saccharomyces Cerevisiae		grape vine	Becher et al. 2012
Fungi	Saccharomyces Cerevisiae CR1	control citrus black spot disease	fermentation processes	Toffano et al. 2017
Fungi	Scolulariopsis Brevicaulis			Pierce et al. 1991
Fungi	Stropharia Rugosoannulata	n/a		Mueller et al., 2013
Fungi	Trichodema Pseudokoningii	n/a		Wheatley et al., 1997
Fungi	Trichodema Viride	n/a		Wheatley et al., 1997
Fungi	Trichoderma Viride	n/a		Mueller et al., 2013
Fungi	Tuber Aestivum	n/a	T. melanosporum was from the cultivated truffle zones in the province and T. aestivum from the natural truffle zones in the same region	Cullere et al., 2010
Fungi	Tuber Borchii	n/a		Splivallo et al., 2007
Fungi	Tuber Excavatum	n/a	Prof. Mattia Bentivenga (UniversitÃ di Perugia, Perugia, Italy) and in the fortywoodland of the Basilicata region	Mauriello et al., 2004
Fungi	Tuber Indicum	n/a		Splivallo et al., 2007
Fungi	Tuber Melanosporum	n/a	T. melanosporum was from the cultivated truffle zones in the province and T. aestivum from the natural truffle zones in the same region	Cullere et al., 2010
Fungi	Verticillium Longisporum	n/a		Mueller et al., 2013
Fungi	Xylaria Sp.	phytotoxic on the seed germination, root elongation and seedling respiration of Am. Hypochondriacus and S. lycopersicum	Haematoxylon brasiletto, Morelos, Mexico	SÃ¡nchez-Ortiz et al., 2016
Fungi	Ampelomyces Sp. F-a-3	na	na	Naznin et al., 2014
Fungi	Phoma Sp. GS8-3	na	na	Naznin et al., 2014
Fungi	Geotrichum Candidum		compost mixed with milky fermented product	Zirbes et al. 2014
Bacteria	Actinomycetes Spp.	Is an attractant of the Caribbean fruit fly Anastrepha suspensa.		Schulz and Dickschat, 2007
Bacteria	Proteus Hauseri JN092591	Nematicidal activity	cow dung	XU et al., 2015
Bacteria	Bacillus Amyloliquefaciens UCMB5113	na	na	Asari et al., 2016
Bacteria	Lactobacillus Rhamnosus LSL 212	na	na	PogaÄiÄ‡ et al., 2016
Bacteria	Serratia Odorifera DSM 4582	n/a		Weise et al., 2014
Bacteria	Serratia Proteamaculans 568	n/a		Weise et al., 2014
Fungi	Pleurotus Eryngii Var. Tuoliensis	na	na	Usami et al., 2014
Bacteria	Lactobacillus Casei NCIB 8010	n/a		Tracey and Britz, 1989
Bacteria	Lactobacillus Plantarum NCIB 6376	n/a		Tracey and Britz, 1989
Bacteria	Lactococcus Lactis DSM 20202	n/a		Tracey and Britz, 1989
Bacteria	Leuconostoc Cremoris DSM 20346	n/a		Tracey and Britz, 1989
Bacteria	Leuconostoc Dextranicum DSM 20484	n/a		Tracey and Britz, 1989
Bacteria	Leuconostoc Mesenteroides DSM 20343	n/a		Tracey and Britz, 1989
Bacteria	Leuconostoc Oenos B66	n/a		Tracey and Britz, 1989
Bacteria	Leuconostoc Oenos 19	n/a		Tracey and Britz, 1989
Bacteria	Leuconostoc Oenos 30	n/a		Tracey and Britz, 1989
Bacteria	Leuconostoc Oenos 36	n/a		Tracey and Britz, 1989
Bacteria	Leuconostoc Oenos 37D	n/a		Tracey and Britz, 1989
Bacteria	Leuconostoc Oenos 7B	n/a		Tracey and Britz, 1989
Bacteria	Leuconostoc Oenos DSM 20252	n/a		Tracey and Britz, 1989
Bacteria	Leuconostoc Oenos DSM 20255	n/a		Tracey and Britz, 1989
Bacteria	Leuconostoc Oenos DSM 20257	n/a		Tracey and Britz, 1989
Bacteria	Leuconostoc Oenos Lc5x	n/a		Tracey and Britz, 1989
Bacteria	Leuconostoc Paramesenteroides DSM 20288	n/a		Tracey and Britz, 1989
Bacteria	Pediococcus Damnosus DSM 20331	n/a		Tracey and Britz, 1989
Bacteria	Proteus Vulgaris Sp.	na	na	Su et al., 2016
Bacteria	Pseudochrobactrum Asaccharolyticum YMF3Â·00201	na	na	Su et al., 2016
Bacteria	Pseudomonas Putida BP25	na	black pepper root	Sheoran et al., 2015
Bacteria	Pseudomonas Putida BP25R	positive influence of the plant root growth and protection against soil-borne pathogens		Sheoran et al., 2015
Fungi	Verticillium Longisporum		collection TU Graz	Rybakova et al. 2017
Bacteria	Clostridium Sp.	n/a		Stotzky and Schenk, 1976
Bacteria	Coagulase-negative Staphylococci	n/a		Hettinga et al., 2008
Bacteria	Escherichia Coli		milk of cows	Hettinga et al 2010
Bacteria	Serratia Proteamaculans 94	na	spoiled meat	Popova et al., 2014
Bacteria	Streptococcus Dysgalactiae	n/a		Hettinga et al., 2008
Fungi	Chalaropsis Thielaviodes			Collins 1961
Fungi	Trichoderma Viride			Hung et al., 2013

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Bacteria	Bacillus Amyloliquefaciens IN937a	Tryptic soy agar	SPME coupled with GC-MS
Bacteria	Bacillus Subtilis GB03	Tryptic soy agar	SPME coupled with GC-MS
Bacteria	Chryseobacterium Sp. AD48	Tryptic soy broth agar	GC/MS-Q-TOF	No
Bacteria	Legionella Pneumophila	blood culture	SPME/GC-MS	No
Bacteria	Paenibacillus Polymyxa E681	Tryptic soy agar	SPME coupled with GC-MS
Fungi	Ascocoryne Sarcoides NRRL 50072	Minimal medium	PTR-MS and SPME GC-MS
Fungi	Muscodor Albus CZ-620	n/a	Headspace sampler/GC-MS
Fungi	Muscodor Albus CZ-621		Headspace sampler/GC-MS	Yes
Fungi	Muscodor Crispans	potato dextrose agar	SPME-GC-MS	Yes
Fungi	Phoma Sp.	n/a	Solid phase microextraction (SPME)
Fungi	Phomopsis Sp.	PDA medium	SPME-GC/MS	Yes
Fungi	Trichoderma Atroviride	Potato dextrose agar	HS-SPME/GC-MS
Fungi	Trichoderma Virens	Potato dextrose agar	HS-SPME/GC-MS
Bacteria	Arthrobacter Agilis UMCV2	LB medium	SPME-GC/MS	No
Fungi	Aspergillus Flavus	n/a	n/a
Fungi	Boletus Variegatus	n/a	n/a
Fungi	Neurospora Sitophila ATCC 46892	Malt extract	Headspace/gas chromatography
Fungi	Neurospora Sp.	Malt extract	Headspace/gas chromatography
Bacteria	Bacillus Cereus B-569	LB and MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Andropogonis LMG 2129	LB, 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 Anthina LMG 20980	LB and MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Caledonica LMG 19076	LB and MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Caryophylli LMG 2155	LB and MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Cepacia LMG 1222	LB and MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Cepacia LMG 1222 358	LB and MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)	Yes
Bacteria	Burkholderia Fungorum LMG 16225	LB and MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Gladioli LMG 2216	LB and MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Glathei LMG 14190	MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Glumae LMG 2196	LB and MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Graminis LMG 18924	LB and MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Hospita LMG 20598	LB and MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Kururiensis LMG 19447	LB and MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Lata LMG 22485	MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Lata LMG 6993	LB and MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Phenazinium LMG 2247	LB and MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Phenoliruptrix LMG 22037	LB, MR-VP, MS and Angle	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Phytofirmans LMG 22487	LB and MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Pyrrocinia LMG 21822	LB, MR-VP and MS	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Sacchari LMG 19450	LB and MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Sordidicola LMG 22029	MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Terricola LMG 20594	LB and MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Thailandensis LMG 20219	LB and MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Tropica LMG 22274	LB, MR-VP, MS and Angle	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Xenovorans LMG 21463	LB and MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Cellulomonas Uda	LB and MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Chromobacterium Violaceum CV0	LB and MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Citrobacter Freundii	tryptic soy broth	SPME, GC-MS	yes
Bacteria	Cupriavidus Necator LMG 1199	LB	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Enterobacter Agglomerans	TSA	capillary GC	no
Bacteria	Enterobacter Cloacae		HS-SPME/GC-MS
Bacteria	Enterobacter Cloacae SM 639	AB medium + 1% citrate	GC-FID,GC/MS
Bacteria	Escherichia Coli	BHI Broth/ TS Broth/Glucose EF base broth	GC-MS /Polar and non-polar GC Column
Bacteria	Escherichia Coli ATCC15547	TS broth	GC-MS Super Q	no
Bacteria	Escherichia Coli OP50	LB and MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Haemophilus Influenzae	blood culture medium	SPME-GC-MS	no
Bacteria	Klebsiella Pneumoniae	BHI Broth/ TS Broth/Glucose EF base broth	GC-MS /Polar and non-polar GC Column
Bacteria	Klebsiella Pneumoniae ATCC 13883	LB	SPME / GCxGC-TOFMS	no
Bacteria	L Isteria Monocytogenes		HS-SPME/GC-MS
Bacteria	Lactobacillus Casei	MRS agar	GC-IMS	yes
Bacteria	Lactobacillus Lactis Subsp. Cremoris	MRS agar	GC-IMS	yes
Bacteria	Lactobacillus Lactis Subsp. Lactis	MRS agar	GC-IMS	yes
Bacteria	Lactobacillus Paracasei Subsp Paracasei	MRS agar	GC-IMS	yes
Bacteria	Legionella Pneumophila	blood culture medium	SPME-GC-MS	no
Bacteria	Limnobacter Thiooxidans LMG 19593	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	Moraxella Catarrhalis	blood culture medium	SPME-GC-MS	no
Bacteria	Mycobacterium Bovis	Loewenstein-Jensen media	Headspace analyze / SIFT-MS and TD-GC-MS.
Bacteria	Pandoraea Norimbergensis LMG 18379	MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Pseudomonas Aeruginosa		HS-SPME/GC-MS
Bacteria	Pseudomonas Chlororaphis	LB and MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Pseudomonas Fluorescens WCS 417r	LB and MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Pseudomonas Perolens ATCC 10757	Trypticase soil agar (BBL)	GC/MS
Bacteria	Pseudomonas Putida ISOf	LB and MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Salmonella Enteritidis		HS-SPME/GC-MS
Bacteria	Serratia Entomophilia A1MO2	LB and MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Serratia Marcescens MG1	LB and MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Serratia Plymuthica HRO-C48	LB, MR-VP and Angle	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Serratia Plymuthica IC14	LB, MR-VP and Angle	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Serratia Proteamaculans 42M	n/a	n/a
Bacteria	Serratia Proteamaculans B5a	LB, MR-VP and Angle	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Staphylococcus Aureus	BHI Broth/ TS Broth/Glucose EF base broth	GC-MS /Polar and non-polar GC Column
Bacteria	Staphylococcus Epidermidis	CLSA, charcoal, GC-MS		no
Bacteria	Staphylococcus Sciuri	869 liquid medium	SPME-GC/MS
Bacteria	Stenotrophomonas Rhizophilla Ep10-p69	LB and MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Streptomyces Albidoflavus AMI 246	n/a	n/a
Bacteria	Streptomyces Albus Subsp. Pathocidicus IFO 13812	n/a	n/a
Bacteria	Streptomyces Antibioticus CBS 659.68	n/a	n/a
Bacteria	Streptomyces Antibioticus ETH 22014	n/a	n/a
Bacteria	Streptomyces Aureofaciens ETH 13387	n/a	n/a
Bacteria	Streptomyces Aureofaciens ETH 28832	n/a	n/a
Bacteria	Streptomyces Coelicolor ATCC 21666	n/a	n/a
Bacteria	Streptomyces Coelicolor DSM 40233	n/a	n/a
Bacteria	Streptomyces Diastatochromogenes ETH 18822	n/a	n/a
Bacteria	Streptomyces Diastatochromogenes IFO 13814	n/a	n/a
Bacteria	Streptomyces Griseus ATCC 23345	n/a	n/a
Bacteria	Streptomyces Griseus IFO 13849	n/a	n/a
Bacteria	Streptomyces Hirsutus ATCC 19773	n/a	n/a
Bacteria	Streptomyces Hirsutus ETH 1666	n/a	n/a
Bacteria	Streptomyces Hygroscopicus ATCC 27438	n/a	n/a
Bacteria	Streptomyces Hygroscopicus IFO 13255	n/a	n/a
Bacteria	Streptomyces Murinus DSM 40091	n/a	n/a
Bacteria	Streptomyces Murinus NRRL 8171	n/a	n/a
Bacteria	Streptomyces Olivaceus ETH 6445	n/a	n/a
Bacteria	Streptomyces Olivaceus ETH 7437	n/a	n/a
Bacteria	Streptomyces Rishiriensis AMI 224	n/a	n/a
Bacteria	Streptomyces Spp. AMI 240	n/a	n/a
Bacteria	Streptomyces Thermoviolaceus CBS 111.62	n/a	n/a
Bacteria	Thermomonospora Fusca DSM 43792	Nutrient agar CM3	GC/MS
Fungi	Armillaria Mellea	Melin-Nor krans synthetic medium (modified)	Headspace trapping ( using stir bar sorptive extraction )/ GC-MS
Fungi	Aspergillus Candidus	yest extract sucrose	Tenax/GC-MS	no
Fungi	Aspergillus Fumigatus	yest extract sucrose	Tenax/GC-MS	no
Fungi	Aspergillus Fumigatus Strain FGSC A1163	Brian`s broth, AMM, RPMI 1658	SPME / GC-MS
Fungi	Aspergillus Ornatus	Potato dextrose agar	Closedloop stripping analysis and GC/TOF-MS.
Fungi	Aspergillus Versicolor	ingrain wallpaper	GC/MS-SIM	Yes
Fungi	Aspergillus Versicolor Tiraboschi	DG18	GC/MS
Fungi	Aspergillus Vesicolor	yest extract sucrose	Tenax/GC-MS	no
Fungi	Aureobasidium Pullulans FN868849	Sabouraud Dextrose Agar	GC/FID	Yes
Fungi	Candida Shehatae	yeast malt agar	SPME, GC-MS	yes
Fungi	Chaetomium Globosum	ingrain wallpaper	GC/MS-SIM	Yes
Fungi	Emericella Nidulans	yest extract sucrose	Tenax/GC-MS	no
Fungi	Eurotium Amstelodami	ingrain wallpaper	GC/MS-SIM	Yes
Fungi	Fusarium Sp		GC-FID	yes
Fungi	Hansenula Holstii	PYG	GC-MS	no
Fungi	Laccaria Bicolor	Melin-Nor krans synthetic medium (modified)	Headspace trapping ( using stir bar sorptive extraction )/ GC-MS
Fungi	Mortierella Isabellina	malt extact agar	diethyl extraction, GC-MS	no
Fungi	Paecilomyces Variotii	yest extract sucrose	Tenax/GC-MS	no
Fungi	Paecilomyces Variotii Bain	DG18,MEA	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	Pencillium Chrysogenum	Potato dextrose agar	Closedloop stripping analysis and GC/TOF-MS.	Yes
Fungi	Penicillium Aurantiogriseum	n/a	n/a
Fungi	Penicillium Brevicompactum	ingrain wallpaper	GC/MS-SIM	Yes
Fungi	Penicillium Chrysogenum	Potato dextrose agar	Closedloop stripping analysis and GC/TOF-MS.
Fungi	Penicillium Clavigerum	yest extract sucrose	Tenax/GC-MS	no
Fungi	Penicillium Commune Pitt	DG18,MEA	GC/MS
Fungi	Penicillium Corymbiferum		GC-FID	yes
Fungi	Penicillium Crustosum	yest extract sucrose	Tenax/GC-MS	no
Fungi	Penicillium Glabrum	yest extract sucrose	Tenax/GC-MS	no
Fungi	Penicillium Sp.	n/a	n/a
Fungi	Phialophora Fastigiata Conant	DG18	GC/MS
Fungi	Pholiota Squarrosa	Melin-Nor krans synthetic medium (modified)	Headspace trapping ( using stir bar sorptive extraction )/ GC-MS
Fungi	Rhizopus Stolonifer	Potato dextrose agar and tobacco products.	Closedloop stripping analysis and GC/TOF-MS.
Fungi	Saccharomyces Cerevisiae	synthetic minimal medium	GC-MS, EI	yes
Fungi	Saccharomyces Cerevisiae CR1	YEPDA	GC/MS	no
Fungi	Scolulariopsis Brevicaulis		GC-FID	yes
Fungi	Stropharia Rugosoannulata	Melin-Nor krans synthetic medium (modified)	Headspace trapping ( using stir bar sorptive extraction )/ GC-MS
Fungi	Trichodema Pseudokoningii	Malt extract/Low medium	GC/MS
Fungi	Trichodema Viride	Low medium	GC/MS
Fungi	Trichoderma Viride	Melin-Nor krans synthetic medium (modified)	Headspace trapping ( using stir bar sorptive extraction )/ GC-MS
Fungi	Tuber Aestivum	n/a	Gas chromatography-olfactometry (GC-O)
Fungi	Tuber Borchii	n/a	n/a
Fungi	Tuber Excavatum	n/a	microextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)
Fungi	Tuber Indicum	n/a	n/a
Fungi	Tuber Melanosporum	n/a	Gas chromatography-olfactometry (GC-O)
Fungi	Verticillium Longisporum	Melin-Nor krans synthetic medium (modified)	Headspace trapping ( using stir bar sorptive extraction )/ GC-MS
Fungi	Xylaria Sp.	PDA medium	SPME-GC/MS	Yes
Fungi	Ampelomyces Sp. F-a-3	na	SPME-GC/MS	No
Fungi	Phoma Sp. GS8-3	na	SPME-GC/MS	No
Fungi	Geotrichum Candidum	medium 863	SPME-GC-MS	yes
Bacteria	Actinomycetes Spp.	n/a	n/a
Bacteria	Proteus Hauseri JN092591	LB liquid	SPME-GC/MS
Bacteria	Bacillus Amyloliquefaciens UCMB5113	na	GC/MS	No
Bacteria	Lactobacillus Rhamnosus LSL 212	curd-based broth medium	GC/MS	Yes
Bacteria	Serratia Odorifera DSM 4582	NBII	Headspace trapping/ GC-MS
Bacteria	Serratia Proteamaculans 568	NBII	Headspace trapping/ GC-MS
Fungi	Pleurotus Eryngii Var. Tuoliensis	na	GC/MS, GC-O, AEDA	No
Bacteria	Lactobacillus Casei NCIB 8010	n/a	n/a
Bacteria	Lactobacillus Plantarum NCIB 6376	n/a	n/a
Bacteria	Lactococcus Lactis DSM 20202	n/a	n/a
Bacteria	Leuconostoc Cremoris DSM 20346	n/a	n/a
Bacteria	Leuconostoc Dextranicum DSM 20484	n/a	n/a
Bacteria	Leuconostoc Mesenteroides DSM 20343	n/a	n/a
Bacteria	Leuconostoc Oenos B66	n/a	n/a
Bacteria	Leuconostoc Oenos 19	n/a	n/a
Bacteria	Leuconostoc Oenos 30	n/a	n/a
Bacteria	Leuconostoc Oenos 36	n/a	n/a
Bacteria	Leuconostoc Oenos 37D	n/a	n/a
Bacteria	Leuconostoc Oenos 7B	n/a	n/a
Bacteria	Leuconostoc Oenos DSM 20252	n/a	n/a
Bacteria	Leuconostoc Oenos DSM 20255	n/a	n/a
Bacteria	Leuconostoc Oenos DSM 20257	n/a	n/a
Bacteria	Leuconostoc Oenos Lc5x	n/a	n/a
Bacteria	Leuconostoc Paramesenteroides DSM 20288	n/a	n/a
Bacteria	Pediococcus Damnosus DSM 20331	n/a	n/a
Bacteria	Proteus Vulgaris Sp.	LB medium	SPME-GC/MS	No
Bacteria	Pseudochrobactrum Asaccharolyticum YMF3Â·00201	LB medium	SPME-GC/MS	No
Bacteria	Pseudomonas Putida BP25	Luria Bertani Agar	Headspace GC/MS	No
Bacteria	Pseudomonas Putida BP25R	TSB	Propak Q adsorbent trap/GC-MS
Fungi	Verticillium Longisporum	potato dextrose agar (PDA), Czapek Dox liquid culture	GC-MS / SPME	no
Bacteria	Clostridium Sp.	n/a	n/a
Bacteria	Coagulase-negative Staphylococci	Milk	HS-SPME/GC-MS
Bacteria	Escherichia Coli		GCMS DSQ	no
Bacteria	Serratia Proteamaculans 94	LB medium	SPME-GC/MS	No
Bacteria	Streptococcus Dysgalactiae	Milk	HS-SPME/GC-MS
Fungi	Chalaropsis Thielaviodes			no
Fungi	Trichoderma Viride	Malt extract agar	Headspace volatiles collected with colomn/TD-GC-MS	Yes

Pentan-2-one

Mass-Spectra

Compound Details

Synonymous names

Metylopropyloketon

Ethylacetone

Methylpropyl ketone

Pentanone

XNLICIUVMPYHGG-UHFFFAOYSA-N

Ethyl acetone

METHYL PROPYL KETONE

Methyl-propyl-cetone

Propyl methyl ketone

Metylopropyloketon [Polish]

AC1L1PSR

AC1Q2UJA

2-pentanal

2-Pentanone

Methyl Propyl Ketone FCC

pentanone-2

3bh3

Methyl n-propyl ketone

n-propyl methyl ketone

AC1Q5CH9

UNII-Y4Y2BRI5UL component XNLICIUVMPYHGG-UHFFFAOYSA-N

2-Pentanone, analytical standard

KSC176A8R

Pentan-2-on

PENTAN-2-ONE

ACMC-1C29M

CHEMBL45345

n-C3H7COCH3

NSC5350

UN1249

CTK0H6088

HSDB 158

Methyl-propyl-cetone [French]

P0060

4-methyl-2-butanone

LS-442

RP18455

2-Pentanone (natural)

C01949

LTBB001864

WLN: 3V1

ZINC901192

DTXSID0021888

FEMA Number 2842

LP124906

NSC 5350

NSC-5350

OR034164

OR133565

OR133566

OR251179

UN 1249

ZB015252

A801775

CHEBI:16472

DSSTox_CID_1888

2-Pentanone, 90%

AN-42836

ANW-15861

CJ-04530

DSSTox_GSID_21888

I97392I10V

SC-22796

TRA0046903

DSSTox_RID_76386

LMFA12000003

MFCD00009400

ZINC00901192

AI3-32118

KB-174028

RTR-001876

TR-001876

UNII-I97392I10V

AKOS000121554

I11-0032

BRN 0506058

FEMA No. 2842

FT-0613263

2-Pentanone, reagent grade, >=90%

Tox21_201670

Tox21_303016

107-87-9

F0001-0145

MCULE-7174095676

NCGC00249095-01

NCGC00256617-01

NCGC00259219-01

2-Pentanone, ultrapure grade, >=99.5%

CAS-107-87-9

EINECS 203-528-1

2-Pentanone, 99% 25g

2-Pentanone, >=98%, FCC, FG

2-Pentanone, ReagentPlus(R), >=99%, purified by redistillation

Methyl propyl ketone [UN1249] [Flammable liquid]

MolPort-001-783-786

2-Pentanone, for HPLC, 99.5%

92819-EP2269986A1

92819-EP2287154A1

92819-EP2289879A1

92819-EP2305649A1

161716-EP2287158A1

Methyl propyl ketone [UN1249] [Flammable liquid]

4-01-00-03271 (Beilstein Handbook Reference)

InChI=1/C5H10O/c1-3-4-5(2)6/h3-4H2,1-2H

Microorganism:

Yes

IUPAC name

pentan-2-one

SMILES

CCCC(=O)C

Inchi

InChI=1S/C5H10O/c1-3-4-5(2)6/h3-4H2,1-2H3

Formula

CH₃(CH₂)₂COCH₃

PubChem ID

7895

Molweight

86.134

LogP

1.25

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

Ketones Ketone

mVOC Specific Details

Volatilization

The Henry's Law constant for 2-pentanone is 8.36X10-5 atm-cu m/mole(1). This Henry's Law constant indicates that 2-pentanone is expected to volatilize from water surfaces(2). Based on this Henry's Law constant, the volatilization half-life from a model river (1 m deep, flowing 1 m/sec, wind velocity of 3 m/sec)(2) is estimated as 12 hours(SRC). The volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec)(2) is estimated as 6.6 days(SRC). 2-Pentanone's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). 2-Pentanone is expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 35.4 mm Hg(3).
Literature: (1) Shiu WY, Mackay D; J Chem Eng Data 42: 22-30 (1987) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (3) Riddick JA et al; Organic Solvents: Physical Properties and Methods of Purification 4th ed. NY, NY: Wiley Interscience (1985)

Soil Adsorption

The Koc of 2-pentanone is estimated as 75(SRC), using a log Kow of 0.91(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that 2-pentanone is expected to have high mobility in soil(SRC).
Literature: (1) Hansch C et al; Exploring QSAR. Hydrophobic, Electronic, and Steric Constants. ACS Prof Ref Book. Heller SR, consult. ed., Washington, DC: Amer Chem Soc p. 14 (1995) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 4-9 (1990) (3) Swann RL et al; Res Rev 85: 17-28 (1983)

Vapor Pressure

Pressure	Reference
35.4 mm Hg at 25 deg C	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.

MS-Links

1D-NMR-Links

Microorganisms emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Bacteria	Bacillus Amyloliquefaciens UCMB5113	na	na	Asari et al., 2016
Bacteria	Citrobacter Freundii		American Type Culture Collection	Robacker and Bartelt 1997
Bacteria	Coagulase-negative Staphylococci	n/a		Hettinga et al., 2008
Bacteria	Collimonas Fungivorans Ter331	n/a		Garbeva et al., 2013
Bacteria	Collimonas Pratensis Ter91	n/a		Garbeva et al., 2013
Bacteria	Escherichia Coli	n/a		Hettinga et al., 2008
Bacteria	Klebsiella Pneumoniae		American Type Culture Collection	Robacker and Bartelt 1997
Bacteria	Lactobacillus Casei		fermented milk	Gallegos et al. 2017
Bacteria	Lactobacillus Paracasei Subsp Paracasei		Spanish strain collection CECT	Gallegos et al. 2017
Bacteria	Lactobacillus Rhamnosus LSL 216	na	na	PogaÄiÄ‡ et al., 2016
Bacteria	Paenibacillus Sp. P4	na	rhizosphere of Marram grass in sandy dune soils, Netherlands	Garbeva et al., 2014
Bacteria	Pedobacter Sp. V48	na	rhizosphere of Marram grass in sandy dune soils, Netherlands	Garbeva et al., 2014
Bacteria	Proteus Vulgaris Sp.	na	na	Su et al., 2016
Bacteria	Pseudochrobactrum Asaccharolyticum YMF3Â·00201	na	na	Su et al., 2016
Bacteria	Serratia Liquefaciens SM 1302	na	soil, water, plants; digestive tracts of rodents, insects, fish, humans	Schoeller et al., 1997
Bacteria	Serratia Plymuthica PRI-2C	na	maize rhizosphere, Netherlands	Garbeva et al., 2014
Bacteria	Serratia Spp. B2675	n/a		Bruce et al., 2004
Bacteria	Serratia Spp. B675	n/a		Bruce et al., 2004
Bacteria	Staphylococcus Aureus	n/a		Hettinga et al., 2008
Bacteria	Streptococcus Dysgalactiae	n/a		Hettinga et al., 2008
Bacteria	Streptococcus Uberis	n/a		Hettinga et al., 2008
Fungi	Aspergillus Niger	n/a		Meruva et al., 2004
Fungi	Aspergillus Ornatus	n/a		Meruva et al., 2004
Fungi	Chaetomium Globosum			Schleibinger et al.,2005
Fungi	Eurotium Amstelodami			Schleibinger et al.,2005
Fungi	Fusarium Graminearum			Busko et al. 2014
Fungi	Mortierella Isabellina		mor horizon of a spruce forest soil southeastern Sweden	Bengtsson et al 1991
Fungi	Pencillium Chrysogenum	None	None	Meruva et al., 2004
Fungi	Penicillium Brevicompactum			Schleibinger et al.,2005
Fungi	Penicillium Chrysogenum	n/a		Meruva et al., 2004
Fungi	Rhizoctonia Solani AG2-2 IIIB		collection of the Sugar Beet Research Institute, Bergen op Zoom, The Netherlands	Cordovez et al. 2017
Fungi	Saccharomyces Cerevisiae Y1001	n/a		Bruce et al., 2004
Fungi	Trichoderma Viride			Hung et al., 2013
Fungi	Tuber Melanosporum		T. melanosporum, T. borchii were collected from northern Italy (Piedmont) and T. indicum from Yunnan and Sichuan Provinces (China).	Splivallo et al., 2007b
Bacteria	Achromobacter Xylosoxidans AF411019	Nematicidal activity	cow dung	XU et al., 2015
Bacteria	Arthrobacter Nicotianae JQ071518	Nematicidal activity	cow dung	XU et al., 2015
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
Bacteria	Escherichia Coli		National collection of type cultures (NCTC) UK	Tait et al., 2014

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Bacteria	Bacillus Amyloliquefaciens UCMB5113	TSA/LBA	GC/MS	No
Bacteria	Citrobacter Freundii	tryptic soy broth	SPME, GC-MS	yes
Bacteria	Coagulase-negative Staphylococci	Milk	HS-SPME/GC-MS
Bacteria	Collimonas Fungivorans Ter331	sand supplemented with artificial root exudates	Headspace trapping/GC-MS
Bacteria	Collimonas Pratensis Ter91	sand supplemented with artificial root exudates	Headspace trapping/GC-MS
Bacteria	Escherichia Coli	Milk	HS-SPME/GC-MS
Bacteria	Klebsiella Pneumoniae	tryptic soy broth	SPME, GC-MS	yes
Bacteria	Lactobacillus Casei	MRS agar	GC-IMS	yes
Bacteria	Lactobacillus Paracasei Subsp Paracasei	MRS agar	GC-IMS	yes
Bacteria	Lactobacillus Rhamnosus LSL 216	curd-based broth medium	GC/MS	Yes
Bacteria	Paenibacillus Sp. P4	sand containing artificial root exudates	GC/MS	No
Bacteria	Pedobacter Sp. V48	sand containing artificial root exudates	GC/MS	No
Bacteria	Proteus Vulgaris Sp.	LB medium	SPME-GC/MS	No
Bacteria	Pseudochrobactrum Asaccharolyticum YMF3Â·00201	LB medium	SPME-GC/MS	No
Bacteria	Serratia Liquefaciens SM 1302	AB medium + 1% citrate	GC-FID,GC/MS
Bacteria	Serratia Plymuthica PRI-2C	sand containing artificial root exudates	GC/MS	No
Bacteria	Serratia Spp. B2675	n/a	n/a
Bacteria	Serratia Spp. B675	n/a	n/a
Bacteria	Staphylococcus Aureus	Milk	HS-SPME/GC-MS
Bacteria	Streptococcus Dysgalactiae	Milk	HS-SPME/GC-MS
Bacteria	Streptococcus Uberis	Milk	HS-SPME/GC-MS
Fungi	Aspergillus Niger	Tobacco products.	Closedloop stripping analysis and GC/TOF-MS.
Fungi	Aspergillus Ornatus	Tobacco products.	Closedloop stripping analysis and GC/TOF-MS.
Fungi	Chaetomium Globosum	ingrain wallpaper	GC/MS-SIM	Yes
Fungi	Eurotium Amstelodami	ingrain wallpaper	GC/MS-SIM	Yes
Fungi	Fusarium Graminearum			no
Fungi	Mortierella Isabellina	malt extact agar	diethyl extraction, GC-MS	no
Fungi	Pencillium Chrysogenum	Tobacco products.	Closedloop stripping analysis and GC/TOF-MS.	Yes
Fungi	Penicillium Brevicompactum	ingrain wallpaper	GC/MS-SIM	Yes
Fungi	Penicillium Chrysogenum	Tobacco products.	Closedloop stripping analysis and GC/TOF-MS.
Fungi	Rhizoctonia Solani AG2-2 IIIB	Potato Dextrose Agar2	Tenax TA / TDGC-MS	yes
Fungi	Saccharomyces Cerevisiae Y1001	n/a	n/a
Fungi	Trichoderma Viride	Malt extract agar	Headspace volatiles collected with colomn/TD-GC-MS	Yes
Fungi	Tuber Melanosporum			Yes
Bacteria	Achromobacter Xylosoxidans AF411019	LB liquid	SPME-GC/MS
Bacteria	Arthrobacter Nicotianae JQ071518	LB liquid	SPME-GC/MS
Fungi	Fusarium Graminearum 15AcDON	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum 15AcDON 1001ta	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum 15AcDON ZFR 29	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum 15AcDON_4	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum 15AcDON_5	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum 15AcDON_6	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum 15AcDON_7	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum 15AcDON_8	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum 15AcDON_9	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum 3AcDON 1002t	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum 3AcDON 11791	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum 3AcDON 1509	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum 3AcDON 8046	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum 3AcDON NRRL38369	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum 3AcDON NRRL6394	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum 3AcDON ZFR 15	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum 3AcDON ZFR 37	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum 3AcDON ZFR 51	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum NIV	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum NIV 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
Bacteria	Escherichia Coli	milk samples	GC-MS(BPX-5)	no

Heptan-2-one

Mass-Spectra

Compound Details

Synonymous names

methylpentylketone

Butylacetone

2-heptanone_GurudeebanSatyavani

CATSNJVOTSVZJV-UHFFFAOYSA-N

Heptanone

Butyl acetone

HTX

Methyl pentyl ketone

Pentyl methyl ketone

1-Methylhexanal

Amyl methyl ketone

Amyl-methyl-cetone

Methyl amyl ketone

Methyl-amyl-cetone

Methyl-n-amylketone

2-Ketoheptane

2-Oxoheptane

2-heptanal

2-HEPTANONE

6-oxoheptyl

ACMC-1CMSN

heptanone-2

Ketone, methyl pentyl

Methyl n-pentyl ketone

n-Pentyl methyl ketone

AC1L1Q5I

Methyl n-amyl ketone

n-Amyl methyl ketone

2-Heptanone, analytical standard

Heptan-2-one

KSC175M3T

Methyl n-Amyl Ketone Reagent Grade

7785AF

CHEMBL18893

Ketone C-7

NSC7313

SCHEMBL29364

UN1110

CTK0H5639

HMDB03671

Nat. 2-Heptanone

Amyl-methyl-cetone [French]

Methyl Amyl Ketone (Fragrance Grade)

Methyl-amyl-cetone [French]

n-C5H11COCH3

RL00436

2-Heptanone (natural)

2-Heptanone(Methyl Amyl Ketone)

89VVP1B008

C08380

CCRIS 8809

CHEBI:5672

HSDB 1122

WLN: 5V1

2-OXOHEPTAN-3-YL

BBL011381

DTXSID5021916

FEMA Number 2544

Jsp000804

LP084116

LP100158

LP100159

LS-2784

NSC 7313

NSC-7313

OR034045

SBB061125

SCHEMBL1122991

STL146482

UN 1110

A802193

DSSTox_CID_1916

UNII-89VVP1B008

ZINC1531087

2-Heptanone, 98%

2-Heptanone, 99%

AN-22605

ANW-16152

CJ-05231

CJ-24088

DSSTox_GSID_21916

KB-68767

SC-19092

ACN-S002378

BB_SC-6722

BDBM50028842

DSSTox_RID_76400

LMFA12000004

MFCD00009513

ZINC01531087

AI3-01230

RTR-002152

ST51047182

TR-002152

AKOS000120708

I14-5855

J-509557

BRN 1699063

FEMA No. 2544

FT-0612484

TRA-0205300

Tox21_202164

Tox21_302935

110-43-0

MCULE-6017828463

NCGC00249180-01

NCGC00256611-01

NCGC00259713-01

CAS-110-43-0

EINECS 203-767-1

29299-43-2

2-Heptanone, natural, 98%, FG

2-Heptanone, >=98%, FCC, FG

2-Heptanone, 99% 100ml

MolPort-001-759-309

26073-EP2281810A1

26073-EP2289965A1

26073-EP2314558A1

n-Amyl methyl ketone [UN1110] [Flammable liquid]

4-01-00-03318 (Beilstein Handbook Reference)

InChI=1/C7H14O/c1-3-4-5-6-7(2)8/h3-6H2,1-2H

Microorganism:

Yes

IUPAC name

heptan-2-one

SMILES

CCCCCC(=O)C

Inchi

InChI=1S/C7H14O/c1-3-4-5-6-7(2)8/h3-6H2,1-2H3

Formula

C₇H₁₄O

PubChem ID

8051

Molweight

114.188

LogP

2.14

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

Ketones Ketone

mVOC Specific Details

Volatilization

An experimental Henry's Law constant of 1.69X10-4 atm cu m/mole at 25 deg C(1) indicates that 2-heptanone is expected to volatilize rapidly from water surfaces(2). Based on this Henry's Law constant, the volatilization half-life from a model river (1 m deep, flowing 1 m/sec, wind velocity of 3 m/sec)(2) is estimated as 4.8 hours(SRC). The volatilization half- life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec)(2) is estimated as 6 days(SRC). 2-Heptanone's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). 2-Heptanone is expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 3.86 mm Hg(3).
Literature: (1) Shiu WY, Mackay, D; J Chem Eng Data 42: 27-30 (1997) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (3) Riddick JA et al; Organic Solvents 4th ed. NY: Wiley Interscience (1986)

Soil Adsorption

The Koc of 2-heptonone is estimated as 280(SRC), using a log Kow of 1.98(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that 2-heptanone is expected to have moderate mobility in soil.
Literature: (1) Hansch C et al; Exploring QSAR. Hydrophobic, Electronic, and Steric Constants. ACS Prof Ref Book. Heller SR, consult. ed., Washington, DC: Amer Chem Soc p. 35 (1995) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 4-9 (1990) (3) Swann RL et al; Res Rev 85: 17-28 (1983)

Vapor Pressure

Pressure	Reference
3.85 mm Hg at 25 deg C	Ambrose D et al; J Chem Therm 7: 453-72 (1975)

MS-Links

MS-MS Spectrum 2342 - Quattro_QQQ 40V Positive delivery=Flow_Injection analyzer=Triple_Quad

MS-MS Spectrum 179089

MS-MS Spectrum 5991 - EI-B (HITACHI M-80B) Positive

MS-MS Spectrum 5992 - EI-B (HITACHI RMU-6M) Positive

MS-MS Spectrum 179088

MS-MS Spectrum 2341 - Quattro_QQQ 25V Positive delivery=Flow_Injection analyzer=Triple_Quad

MS-MS Spectrum 181413

MS-MS Spectrum 2340 - Quattro_QQQ 10V Positive delivery=Flow_Injection analyzer=Triple_Quad

MS-MS Spectrum 181415

MS-MS Spectrum 179090

MS-MS Spectrum 181414

MS-MS Spectrum 5990 - EI-B (HITACHI RMU-6M) Positive

1D-NMR-Links

1D NMR Spectrum 4053

1D NMR Spectrum 1982 - Bruker 600 MHz 1H NMR

Microorganisms emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Bacteria	Staphylococcus Aureus		National collection of type cultures (NCTC) UK	Tait et al., 2014
Bacteria	Bacillus Amyloliquefaciens UCMB5113	na	na	Asari et al., 2016
Bacteria	Burkholderia Ambifaria LMG 19182	n/a	rhizosphere	Groenhagen et al., 2013
Bacteria	Calothrix Parietina PCC 6303	n/a		Hoeckelmann et al., 2004
Bacteria	Coagulase Negative Staphylococci		milk of cows	Hettinga et al 2010
Bacteria	Cyanobacteria	n/a		Hoeckelmann et al., 2004
Bacteria	Escherichia Coli	n/a		Siripatrawan et al., 2008
Bacteria	Lactobacillus Casei		fermented milk	Gallegos et al. 2017
Bacteria	Lactobacillus Paracasei Subsp Paracasei		Spanish strain collection CECT	Gallegos et al. 2017
Bacteria	Lactobacillus Rhamnosus LSL 216	na	na	PogaÄiÄ‡ et al., 2016
Bacteria	Phormidium Sp.	n/a		Hoeckelmann et al., 2004
Bacteria	Proteus Vulgaris Sp.	na	na	Su et al., 2016
Bacteria	Pseudochrobactrum Asaccharolyticum YMF3Â·00201	na	na	Su et al., 2016
Bacteria	Pseudomonas Chlororaphis 450	growth supressive effect on Agrobacterium tumefaciens C58 and Synechococcus sp. PCC 7942	Rhizosphere of maize, Kiev region, Ukraine	Popova et al., 2014
Bacteria	Rivularia Sp.	n/a		Hoeckelmann et al., 2004
Bacteria	Serratia Liquefaciens SM 1302	na	soil, water, plants; digestive tracts of rodents, insects, fish, humans	Schoeller et al., 1997
Bacteria	Serratia Marcescens Db11	n/a		Weise et al., 2014
Bacteria	Serratia Odorifera DSM 4582	n/a		Weise et al., 2014
Bacteria	Serratia Proteamaculans 568	n/a		Weise et al., 2014
Bacteria	Serratia Proteamaculans 94	na	spoiled meat	Popova et al., 2014
Bacteria	Serratia Spp. B2675	n/a		Bruce et al., 2004
Bacteria	Serratia Spp. B675	n/a		Bruce et al., 2004
Bacteria	Staphylococcus Aureus	n/a		Hettinga et al., 2008
Bacteria	Streptococcus Dysgalactiae		milk of cows	Hettinga et al 2010
Bacteria	Streptococcus Uberis		milk of cows	Hettinga et al 2010
Fungi	Aspergillus Flavus NRRL 18543	n/a		Beck et al., 2012
Fungi	Aspergillus Flavus NRRL 25347	n/a		Beck et al., 2012
Fungi	Aspergillus Niger NRRL 326	n/a		Beck et al., 2012
Fungi	Aspergillus Parasiticus NRRL 5862	n/a		Beck et al., 2012
Fungi	Ceratocystis Sp.	n/a		Stotzky and Schenk, 1976
Fungi	Chaetomium Globosum			Schleibinger et al.,2005
Fungi	Ganoderma Lucidum	na	saprophytic on deciduous trees	Ziegenbein et al., 2006
Fungi	Penicillium Glabrum NRRL 766	n/a		Beck et al., 2012
Fungi	Penicillium Sp.	n/a		Bjurman et al., 1997
Fungi	Phoma Sp. GS8-3	na	na	Naznin et al., 2014
Fungi	Pleurotus Cystidiosus	na	na	Usami et al., 2014
Fungi	Pleurotus Eryngii Var. Tuoliensis	na	na	Usami et al., 2014
Fungi	Rhizopus Stolonifer NRRL 54667	n/a		Beck et al., 2012
Fungi	Thielaviopsis Basicola	n/a		Stotzky and Schenk, 1976
Fungi	Trichoderma Atroviride	n/a		Crutcher et al., 2013
Fungi	Trichoderma Reesei	n/a		Crutcher et al., 2013
Fungi	Trichoderma Virens	n/a		Crutcher et al., 2013
Fungi	Trichoderma Viride	n/a		Hung et al., 2013
Fungi	Tuber Aestivum	na	Tarsul (as normal forest); Daix (man made orchard)	Molinier et al., 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
Bacteria	Achromobacter Xylosoxidans AF411019	Nematicidal activity	cow dung	XU et al., 2015
Bacteria	Klebsiella Pneumoniae		clinical isolate,bacteremic patients	Rees et al. 2017
Bacteria	Proteus Hauseri JN092591	Nematicidal activity	cow dung	XU et al., 2015
Bacteria	Pseudochrobactrum Saccharolyticum AM180484	Nematicidal activity	cow dung	XU et al., 2015
Bacteria	Streptomyces Sp. GWS-BW-H5.	n/a		Dickschat et al., 2005_2
Bacteria	Wautersiella Falsenii AM238687	Nematicidal activity	cow dung	XU et al., 2015
Bacteria	Xanthomonas Campestris Pv. Vesicatoria 85-10	n/a		Weise et al., 2012
Fungi	Trichoderma Atroviride ATCC 74058	n/a		Stoppacher et al., 2010

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Bacteria	Staphylococcus Aureus	milk samples	GC-MS(BPX-5)	no
Bacteria	Bacillus Amyloliquefaciens UCMB5113	na	GC/MS	No
Bacteria	Burkholderia Ambifaria LMG 19182	Luria-Bertani medium, Malt Extract	n/a
Bacteria	Calothrix Parietina PCC 6303	n/a	n/a
Bacteria	Coagulase Negative Staphylococci		GCMS DSQ	no
Bacteria	Cyanobacteria	n/a	n/a
Bacteria	Escherichia Coli	Super broth made up of tryptone, yeast, NaCl	HS-SPME/GC-MS
Bacteria	Lactobacillus Casei	MRS agar	GC-IMS	yes
Bacteria	Lactobacillus Paracasei Subsp Paracasei	MRS agar	GC-IMS	yes
Bacteria	Lactobacillus Rhamnosus LSL 216	curd-based broth medium	GC/MS	Yes
Bacteria	Phormidium Sp.	n/a	n/a
Bacteria	Proteus Vulgaris Sp.	LB medium	SPME-GC/MS	No
Bacteria	Pseudochrobactrum Asaccharolyticum YMF3Â·00201	LB medium	SPME-GC/MS	No
Bacteria	Pseudomonas Chlororaphis 450	LB medium	SPME-GC/MS	No
Bacteria	Rivularia Sp.	n/a	n/a
Bacteria	Serratia Liquefaciens SM 1302	AB medium + 1% citrate	GC-FID,GC/MS
Bacteria	Serratia Marcescens Db11	NBII	Headspace trapping/ GC-MS
Bacteria	Serratia Odorifera DSM 4582	NBII	Headspace trapping/ GC-MS
Bacteria	Serratia Proteamaculans 568	NBII	Headspace trapping/ GC-MS
Bacteria	Serratia Proteamaculans 94	LB medium	SPME-GC/MS	No
Bacteria	Serratia Spp. B2675	n/a	n/a
Bacteria	Serratia Spp. B675	n/a	n/a
Bacteria	Staphylococcus Aureus	Milk	HS-SPME/GC-MS
Bacteria	Streptococcus Dysgalactiae		GCMS DSQ	no
Bacteria	Streptococcus Uberis		GCMS DSQ	no
Fungi	Aspergillus Flavus NRRL 18543	potato dextrose agar and Polyunsaturated Fatty Acids	SPME/ GC-MS
Fungi	Aspergillus Flavus NRRL 25347	potato dextrose agar and Polyunsaturated Fatty Acids	SPME/ GC-MS
Fungi	Aspergillus Niger NRRL 326	potato dextrose agar and Polyunsaturated Fatty Acids	SPME/ GC-MS
Fungi	Aspergillus Parasiticus NRRL 5862	potato dextrose agar and Polyunsaturated Fatty Acids	SPME/ GC-MS
Fungi	Ceratocystis Sp.	n/a	n/a
Fungi	Chaetomium Globosum	ingrain wallpaper	GC/MS-SIM	Yes
Fungi	Ganoderma Lucidum	na	GC/MS	No
Fungi	Penicillium Glabrum NRRL 766	potato dextrose agar and Polyunsaturated Fatty Acids	SPME/ GC-MS
Fungi	Penicillium Sp.	n/a	n/a
Fungi	Phoma Sp. GS8-3	na	SPME-GC/MS	No
Fungi	Pleurotus Cystidiosus	na	GC/MS, GC-O, AEDA	No
Fungi	Pleurotus Eryngii Var. Tuoliensis	na	GC/MS, GC-O, AEDA	No
Fungi	Rhizopus Stolonifer NRRL 54667	potato dextrose agar and Polyunsaturated Fatty Acids	SPME/ GC-MS
Fungi	Thielaviopsis Basicola	n/a	n/a
Fungi	Trichoderma Atroviride	Potato dextrose agar	HS-SPME/GC-MS
Fungi	Trichoderma Reesei	Potato dextrose agar	HS-SPME/GC-MS
Fungi	Trichoderma Virens	Potato dextrose agar	HS-SPME/GC-MS
Fungi	Trichoderma Viride	Malt extract agar	Headspace volatiles collected with colomn/TD-GC-MS
Fungi	Tuber Aestivum	na	SPME-GC/MS	No
Fungi	Tuber Indicum			Yes
Bacteria	Achromobacter Xylosoxidans AF411019	LB liquid	SPME-GC/MS
Bacteria	Klebsiella Pneumoniae	BHI, LB, MHB, TSB	SPME / GCxGC-TOFMS
Bacteria	Proteus Hauseri JN092591	LB liquid	SPME-GC/MS
Bacteria	Pseudochrobactrum Saccharolyticum AM180484	LB liquid	SPME-GC/MS
Bacteria	Streptomyces Sp. GWS-BW-H5.	n/a	n/a
Bacteria	Wautersiella Falsenii AM238687	LB liquid	SPME-GC/MS
Bacteria	Xanthomonas Campestris Pv. Vesicatoria 85-10	NBII	Closed airflow-system/GC-MS and PTR-MS
Fungi	Trichoderma Atroviride ATCC 74058	Potato dextrose agar	HS-SPME/GC-MS

5-methylheptan-3-one

Mass-Spectra

Compound Details

Synonymous names

PSBKJPTZCVYXSD-UHFFFAOYSA-N

ethyl amylketone

ethyl amyl cetone

AC1Q5GYJ

AC1L1PMO

2-Methylbutyl ethyl ketone

Ethyl 2-methylbutyl ketone

Ethyl sec-amyl ketone

AC1Q2S8G

7787AB

CTK1H0256

M0335

5-Methylheptan-3-one

SCHEMBL104058

5-METHYL-3-HEPTANONE

ACMC-209le0

3-Methyl-5-heptanone

5-methyl-3-heptanon

5-methyl 3-heptanone

OR012085

DTXSID9047047

BBL011426

STL146533

AK113864

NSC100734

LS-74512

DSSTox_GSID_47047

WLN: 2Y1&1V2

5-Methylheptanone-(3)

ANW-31990

AN-21340

BB_SC-6894

MFCD00009340

DSSTox_CID_27047

LMFA12000112

DB-052510

TC-120735

ST24033056

NSC-100734

NSC 100734

KB-198031

AKOS000121337

AKOS016843699

3-Heptanone, 5-methyl-

FT-0620622

BRN 0506345

Tox21_303912

I14-100699

541-85-5

Ethyl amyl ketone (5-Methyl-3-heptanone)

MCULE-8568086135

NCGC00357162-01

CAS-541-85-5

EINECS 208-793-7

57968-70-4

MolPort-003-938-553

5-Methyl-3-heptanone, >=94% (GC)

4-01-00-03344 (Beilstein Handbook Reference)

InChI=1/C8H16O/c1-4-7(3)6-8(9)5-2/h7H,4-6H2,1-3H

Microorganism:

Yes

IUPAC name

5-methylheptan-3-one

SMILES

CCC(C)CC(=O)CC

Inchi

InChI=1S/C8H16O/c1-4-7(3)6-8(9)5-2/h7H,4-6H2,1-3H3

Formula

C₈H₁₆O

PubChem ID

7822

Molweight

128.215

LogP

2.68

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

Ketones alkenes

mVOC Specific Details

Microorganisms emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Fungi	Aspergillus Flavus NRRL 18543	n/a		Beck et al., 2012
Fungi	Aspergillus Flavus NRRL 25347	n/a		Beck et al., 2012
Fungi	Aspergillus Niger NRRL 326	n/a		Beck et al., 2012
Fungi	Aspergillus Parasiticus NRRL 5862	n/a		Beck et al., 2012
Fungi	Penicillium Glabrum NRRL 766	n/a		Beck et al., 2012
Fungi	Rhizopus Stolonifer NRRL 54667	n/a		Beck et al., 2012
Bacteria	Bacillus Amyloliquefaciens UCMB5113	na	na	Asari et al., 2016
Bacteria	Ralstonia Solanacearum	na	na	Spraker et al., 2014

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Fungi	Aspergillus Flavus NRRL 18543	potato dextrose agar and Polyunsaturated Fatty Acids	SPME/ GC-MS
Fungi	Aspergillus Flavus NRRL 25347	potato dextrose agar and Polyunsaturated Fatty Acids	SPME/ GC-MS
Fungi	Aspergillus Niger NRRL 326	potato dextrose agar and Polyunsaturated Fatty Acids	SPME/ GC-MS
Fungi	Aspergillus Parasiticus NRRL 5862	potato dextrose agar and Polyunsaturated Fatty Acids	SPME/ GC-MS
Fungi	Penicillium Glabrum NRRL 766	potato dextrose agar and Polyunsaturated Fatty Acids	SPME/ GC-MS
Fungi	Rhizopus Stolonifer NRRL 54667	potato dextrose agar and Polyunsaturated Fatty Acids	SPME/ GC-MS
Bacteria	Bacillus Amyloliquefaciens UCMB5113	TSA/LBA	GC/MS	No
Bacteria	Ralstonia Solanacearum	Casamino Acid Peptone Glucose agar	SPME-GC/MS	No

2-methylpyridine

Mass-Spectra

Compound Details

Synonymous names

METHYLPYRIDINE

alpha-Methylpyridine

BSKHPKMHTQYZBB-UHFFFAOYSA-N

Picoline

alphap

o-Methylpyridine

Alpha picoline

alpha-Picoline

2-METHYLPYRIDINE

2-methylpridine

a-picoline

o-Picoline

AC1L1PZF

2-Picoline

PICOLINE, ALPHA

.alpha.-Methylpyridine

2-Methyl pyridine

2-METHYL-PYRIDINE

2-Pyridylmethyl radica1

2-Mepy

2-methyl-pyridin

AC1Q2R2B

2-Picoline, analytical standard

Picoline (Related)

Pyridine, methyl-

.alpha.-Picoline

ACMC-20aj4x

CHEMBL15732

NSC3409

PubChem15899

2-Picoline-d7

CTK0H6378

HSDB 101

P0415

AC14933

AM81276

BIDD:ER0295

RP17904

A15108

C14447

CCRIS 1721

Picoline, .alpha.

RCRA waste number U191

2-Methylpyridine, 98%

AK106183

DTXSID9021899

HE000129

HE140269

HE144670

HE306970

NSC 3409

NSC-3409

Pyridine, 2-methyl-

STL268873

CHEBI:50415

DSSTox_CID_1899

3716Q16Q6A

AI3-2409

AN-22539

DSSTox_GSID_21899

KB-25560

SC-16377

ST2417109

TRA0005960

TRA0055495

WLN: T6NJ B1

2-Methylpyridine-Pyridine, 2-methyl-

DSSTox_RID_76392

MFCD00006332

ZINC38192546

AI3-24109

DB-023694

KB-232113

LS-109608

NCIOpen2_007826

NCIOpen2_007919

RT-000701

UNII-3716Q16Q6A

AKOS000119190

J-510091

RCRA waste no. U191

ZINC328578702

FT-0613358

Tox21_111951

Tox21_201693

109-06-8

F0001-0192

1333-41-1

MCULE-3857746542

NCGC00160644-01

NCGC00160644-02

NCGC00259242-01

CAS-109-06-8

EINECS 203-643-7

45505-34-8

82005-07-0

2-Picoline, 98% 100ml

MolPort-019-379-301

o-Picoline [UN2313] [Flammable liquid]

68007-EP2277864A1

68007-EP2308874A1

72795-EP2277878A1

72795-EP2305652A2

72795-EP2309584A1

o-Picoline [UN2313] [Flammable liquid]

2-Methylpyridine, Lonza quality, >=99.0% (GC)

InChI=1/C6H7N/c1-6-4-2-3-5-7-6/h2-5H,1H

Microorganism:

Yes

IUPAC name

2-methylpyridine

SMILES

CC1=CC=CC=N1

Inchi

InChI=1S/C6H7N/c1-6-4-2-3-5-7-6/h2-5H,1H3

Formula

C₅H₄N(CH₃)

PubChem ID

7975

Molweight

93.129

LogP

0.89

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

nitrogen compounds pyridines

mVOC Specific Details

Volatilization

The Henry's Law constant for 2-methylpyridine is 9.96X10-6 atm-cu m/mole(1). This Henry's Law constant indicates that 2-methylpyridine is expected to volatilize from water surfaces(2). Based on this Henry's Law constant, the volatilization half-life from a model river (1 m deep, flowing 1 m/sec, wind velocity of 3 m/sec)(2) is estimated as 4 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 30 days(SRC). 2-Methylpyridine's Henry's Law constant(1) indicates that volatilization from moist soil surfaces may occur(SRC). 2-Methylpyridine is expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 11.2 mm Hg at 25 deg C(3). 2-Methylpyridine is a weak base with a pKa of 5.96(4), which indicates this compound will partially exist in the protonated form in acidic conditions, and no volatilization from water or moist soil will occur for the cation(SRC). In mineral salts-soil suspensions incubated at 28 deg C, 15% was volatilized in 24 days(5). Volatilization from soil alone was only 2-3% after 60 days(6).
Literature: (1) Andon RJL et al; J Amer Chem Soc 76: 3188-96 (1954) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (3) Chao J et al; J Phys Chem Ref Data 12: 1033-63 (1983) (4) Scriven EFV et al; Pyridine and Pyridine Derivatives. Kirk-Othmer Encyclopedia of Chemical Technology. (1999-2014). New York, NY: John Wiley & Sons. Online Posting Date: Dec 2, 2005. (5) Sims GK, Sommers LE; Environ Toxicol Chem 5: 503-9 (1986) (6) Sims GK, Sommers LE; J Environ Qual 14: 480-4 (1985)

Soil Adsorption

The sorption behavior of 2-methylpyridine was studied in soil column tests using 5 Eurosoil reference soils having organic carbon content ranging from 0.33-1.85% and pH ranging from 5.2-8.6(1); measured Kd values ranging from 0.08 to 6.52(1) correspond to calculated Koc values of 4, 38, 70, 100 and 215(SRC); the lowest Koc value of 4 corresponds to Eurosoil 2 which had the highest pH value(8.6). The pKa of 2-methylpyridine is 5.96(2), indicating that this compound will exist partially in cation form in the environment and cations generally adsorb more strongly to soils containing organic carbon and clay than their neutral counterparts(3). In the Eurosoil column tests(1), lowest adsorption occurred when 2-methylpyridine was in non-ionized form(1). Sorption of 2-methylpyridine to soil is primarily controlled by cation exchange and surface complex formation(1,4). According to a classification scheme(5), the Koc values suggest that 2-methylpyridine is expected to have very high to moderate mobility in soil.
Literature: (1) Bi E et al; Environ Sci Technol 40: 5962-5970 (2006) (2) Scriven EFV et al; Pyridine and Pyridine Derivatives. Kirk-Othmer Encyclopedia of Chemical Technology. (1999-2014). New York, NY: John Wiley & Sons. Online Posting Date: Dec 2, 2005. (3) Doucette WJ; pp. 141-188 in Handbook of Property Estimation Methods for Chemicals. Boethling RS, Mackay D, eds. Boca Raton, FL: Lewis Publ (2000) (4) Bi E et al; Environ Sci Technol 41: 3172-3178 (2006) (5) Swann RL et al; Res Rev 85: 17-28 (1983)
Literature: #Spectral studies of 2-methylpyridine adsorbed to hydrated and dehydrated silica indicate that hydrogen bonding occurs with silica surface silanols via the nitrogen atom on the pyridine ring and that this interaction is stronger than that between this compound and water(1). 2-Methylpyridine emerged under 2 soil column void volumes; soil columns were packed with soil cores from Rock Springs, WY to the original 1016 mm depth and shale-oil process water was used as the mobile phase(2); the pH and clay content of the soil were not specified(2); this indicates that soil is an effective adsorbent when less than this void volume of retort water is applied (as in small spills)(2); rainfall leaching after a spill will also probably enhance solute migration(2). When 2-methylpyridine was incubated at 28 deg C in a soil inoculum, 4.8% was sorbed by soil(3).
Literature: (1) Ringwald SC, Pemberton JE; Environ Sci Technol 34: 259-65 (2000) (2) Leenheer JA, Stuber HA; Environ Sci Technol 15: 1467-75 (1981) (3) Sims GK, Sommers LE Environ Toxicol Chem 5: 503-9 (1986)

Vapor Pressure