Results for:
chemical Classification: ketones

2-oxopentanedioic Acid

Compound Details

Synonymous names

2-ketoglutaric acid

2-Oxopentanedioic acid

328-50-7

2-oxoglutaric acid

alpha-ketoglutaric acid

alpha-ketoglutarate

2-oxoglutarate

Oxoglutaric acid

Oxoglutarate

alpha Ketoglutarate

2-Oxo-1,5-pentanedioic acid

oxogluric acid

Pentanedioic acid, 2-oxo-

Alphaketoglutaric acid

alpha-Oxoglutaric acid

a-ketoglutaric acid

Oxoglurate

Glutaric acid, 2-oxo-

Glutaric acid, alpha keto

2-ketoglutarate

2-Oxo-Glutaric Acid

Pentanedioic acid, oxo-

ketoglutaric acid

Bis(L-arginin)-2-oxoglutarat

Oxoglurate [INN]

.alpha.-Ketoglutaric acid

AI3-26938

378-50-7

MFCD00004165

NSC 17391

alpha-Ketoglutaric acid alpha

2-oxo-pentanedioic acid

alpha-keto-Glutaric acid

NSC17391

.alpha.-Oxoglutaric acid

NSC-17391

17091-15-5

CHEMBL1686

34410-46-3

DTXSID5033179

CHEBI:30915

Glutaric acid, 2-oxo- (8CI)

8ID597Z82X

2-oxopentanedionate

2-Ketoglutaricacid

Pentanedioic acid, 2-oxo-, sodium salt

DTXCID3013179

alpha ketoglutaric acid

AKG

CAS-328-50-7

2-oxo-pentanedioicaci

997-43-3

EINECS 206-330-3

alpha-Ketoglutaricum acidum

UNII-8ID597Z82X

3ouj

4nro

4oct

4qkd

4usi

keto glutaric acid

2-oxoglutaric-acid

.alpha.-ketoglutarate

alpha-oxo-glutaric acid

alpha -ketoglutaric acid

alpha-Oxopentanedioic acid

2-Oxo-1,5-pentanedioate

bmse000064

bmse000801

bmse000937

SCHEMBL7400

NCIStruc1_001710

NCIStruc2_000215

ALFA-KETOGLUTARIC ACID

A-KETOGLUTARICUM ACIDUM

Glutaric acid, .alpha.-keto-

GTPL3636

OXOGLURIC ACID [MART.]

OXOGLURIC ACID [WHO-DD]

NCI17391

Pentanedioic acid, 2-oxo- (9CI)

Tox21_110016

Tox21_200918

BBL010614

BDBM50303766

CCG-37641

NCGC00013225

s6237

STK002174

2-OXOPENTANEDIOIC ACID [FHFI]

A-KETOGLUTARICUM ACIDUM [HPUS]

AKOS000120908

CS-W014352

DB02926

DB03806

DB08845

HY-W013636

.ALPHA.-KETOGLUTARIC ACID [MI]

NCGC00013225-01

NCGC00013225-02

NCGC00013225-03

NCGC00013225-04

NCGC00013225-05

NCGC00013225-06

NCGC00090946-01

NCGC00090946-02

NCGC00258472-01

alpha-Ketoglutaric acid, >=99.0% (T)

AS-12579

NCI60_001411

SY004310

DB-048280

AM20090486

K0005

NS00013803

EN300-18049

C00026

D70548

K-2400

SBI-0053864.0002

AB00640269-03

A855282

Q306140

alpha-Ketoglutaric acid, >=98.5% (NaOH, titration)

BRD-K89712525-001-02-1

Z57127547

F2191-0182

15118487-024F-412C-9995-24E8E6CA72EF

InChI=1/C5H6O5/c6-3(5(9)10)1-2-4(7)8/h1-2H2,(H,7,8)(H,9,10

alpha-Ketoglutaric acid, BioReagent, suitable for cell culture, suitable for insect cell culture

Microorganism:

Yes

IUPAC name

2-oxopentanedioic acid

SMILES

C(CC(=O)O)C(=O)C(=O)O

Inchi

InChI=1S/C5H6O5/c6-3(5(9)10)1-2-4(7)8/h1-2H2,(H,7,8)(H,9,10)

Formula

C₅H₆O₅

PubChem ID

Molweight

146.1

LogP

-0.9

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

organic acids ketones carboxylic acids acids

CHEBI-ID

30915

Supernatural-ID

SN0191752

mVOC Specific Details

Massbank-Links

Massbank Spectrum MSBNK-Kazusa-KZ000080

Massbank Spectrum MSBNK-Keio_Univ-KO001528

Massbank Spectrum MSBNK-Keio_Univ-KO001529

Massbank Spectrum MSBNK-Keio_Univ-KO001530

Massbank Spectrum MSBNK-Keio_Univ-KO001531

Massbank Spectrum MSBNK-MSSJ-MSJ00687

Massbank Spectrum MSBNK-MSSJ-MSJ00706

Massbank Spectrum MSBNK-MSSJ-MSJ00725

Massbank Spectrum MSBNK-MSSJ-MSJ00755

Massbank Spectrum MSBNK-MSSJ-MSJ00758

Massbank Spectrum MSBNK-NAIST-KNA00530

Massbank Spectrum MSBNK-NAIST-KNA00531

Massbank Spectrum MSBNK-NAIST-KNA00533

Massbank Spectrum MSBNK-NAIST-KNA00700

Massbank Spectrum MSBNK-NAIST-KNA00701

Massbank Spectrum MSBNK-NAIST-KNA00702

Massbank Spectrum MSBNK-Osaka_Univ-OUF00113

Massbank Spectrum MSBNK-RIKEN_ReSpect-PS037807

Massbank Spectrum MSBNK-RIKEN-PR010210

Species emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
	Saccharomyces Cerevisiae			Qin et al. 2024

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
	Saccharomyces Cerevisiae	fermentation of mulberry wine	HS-SPME-GC-MS	no

3-hydroxybutan-2-one

Mass-Spectra

Compound Details

Synonymous names

acetoin

3-hydroxy-2-butanone

513-86-0

3-hydroxybutan-2-one

acetylmethylcarbinol

Dimethylketol

Acetyl methyl carbinol

2-Butanone, 3-hydroxy-

2,3-Butanolone

2-Hydroxy-3-butanone

1-Hydroxyethyl methyl ketone

Methanol, acetylmethyl-

Acetoin (natural)

gamma-Hydroxy-beta-oxobutane

3-hydroxyl-2-butanone

FEMA No. 2008

CCRIS 2918

HSDB 974

.gamma.-Hydroxy-.beta.-oxobutane

DL-Acetoin

NSC 7609

2-Acetoin

2-Butanol-3-one

AI3-03314

(+/-)-Acetoin

2-hydroxy-3-oxobutane

BG4D34CO2H

51555-24-9

DTXSID0024399

(+/-)-3-Hydroxybutan-2-one

NSC-7609

MFCD00004521

Acethoin

Butan-2-ol-3-one

EINECS 208-174-1

UN2621

UNII-BG4D34CO2H

1-Hydroxethyl methyl ketone

acetoine

BRN 0385636

acetylmethyl-

beta-oxobutane

2-Butanone, 3-hydroxy-, (R)-

b-oxobutane

Acetoin dimer

3-Oxo-2-butanol

ACETOIN MONOMER

DI-METHYLKETOL

Methanol, acetylmethyl

3-hydroxy-2-oxobutane

2-butanone, 3-hydroxy

3-hydroxy-butan-2-one

ACETOIN (DIMER)

Acetoin (~90%)

ACETOIN [FHFI]

ACETOIN [HSDB]

3-hydroxy-butane-2-one

ACETOIN [MI]

ACETOIN (MONOMER)

Acetoin, analytical standard

Butan-2-one, 3-hydroxy-

Acetoin, >=96%, natural

2-01-00-00870 (Beilstein Handbook Reference)

BUTAN-2-0L-3-ONE

DTXCID304399

ACETOIN (DIMER) [FCC]

CHEMBL3561873

CHEBI:15688

ACETOIN (MONOMER) [FCC]

NSC7609

Acetoin, natural, >=95%, FG

ACETOIN(MAY INCLUDE DIMER)

Acetoin, >=96%, FCC, FG

(S)-3-HYDROXY-2-BUTANONE

NSC89727

Tox21_302518

LMFA12000020

NSC-89727

AKOS000121293

AKOS017278202

MCULE-5374414264

UN 2621

2-Butanone, 3-hydroxy- (8CI,9CI)

Acetoin, May exist as crystalline dimer

Acetoin (may exist as crystalline dimer)

NCGC00256914-01

2-Butanone, 3-hydroxy-, (.+/-.)-

CAS-513-86-0

PD124062

3-Hydroxybutan-2-one (may include dimer)

DB-003392

H0225

NS00011932

EN300-21639

C00466

D93492

Q223083

Q-200581

Acetyl methyl carbinol [UN2621] [Flammable liquid]

2,3,5,6- TETRAMETHYL-1,4-DIOXANE-2,5-DIOL

F0001-1338

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

88.11

LogP

-0.3

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

alcohols ketones

CHEBI-ID

15688

Supernatural-ID

SN0331260

mVOC Specific Details

Boiling Point

Degree	Reference
148 °C peer reviewed

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

Massbank-Links

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP009143

Species emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Prokaryota	Burkholderia Cepacia	NA	NA	Thorn et al. 2011
Prokaryota	Burkholderia Cepacia	NA	NA	Dryahina et al. 2016
Prokaryota	Escherichia Coli	NA	NA	Thorn et al. 2011
Prokaryota	Proteus Mirabilis	NA	NA	Thorn et al. 2011
Prokaryota	Pseudomonas Aeruginosa	NA	NA	Dryahina et al. 2016
Prokaryota	Staphylococcus Aureus	NA	NA	Dryahina et al. 2016
Prokaryota	Stenotrophomonas Maltophilia	NA	NA	Dryahina et al. 2016
Prokaryota	Streptococcus Pyogenes	NA	NA	Thorn et al. 2011
Eukaryota	Candida Parapsilosis	NA	NA	Fitzgerald et al. 2022
Prokaryota	Escherichia Coli	NA	NA	Fitzgerald et al. 2021
Prokaryota	Pseudomonas Aeruginosa	NA	NA	Fitzgerald et al. 2021
Prokaryota	Staphylococcus Aureus	NA	NA	Fitzgerald et al. 2021
Prokaryota	Klebsiella Pneumoniae	NA	NA	Rees et al. 2016a
Prokaryota	Pseudomonas Aeruginosa	NA	NA	Davis et al. 2020
Prokaryota	Streptococcus Pneumoniae	NA	NA	Mellors et al. 2018
Prokaryota	Escherichia Coli	NA	NA	Dixon et al. 2022
Prokaryota	Staphylococcus Aureus	NA	NA	Zechman et al. 1986
Prokaryota	Staphylococcus Aureus	NA	NA	Filipiak et al. 2012
Prokaryota	Staphylococcus Epidermidis		clinical isolate,catheter	Lemfack et al. 2016
Prokaryota	Staphylococcus Haemolyticus		clinical isolate,human skin	Lemfack et al. 2016
Prokaryota	Staphylococcus Saccharolyticus		clinical isolate	Lemfack et al. 2016
Prokaryota	Staphylococcus Schleiferi		clinical isolate	Lemfack et al. 2016
Prokaryota	Staphylococcus Warneri		clinical isolate,human skin	Lemfack et al. 2016
Prokaryota	Erwinia Amylovora		NA	Cellini et al. 2018
Prokaryota	Escherichia Coli		China Center of Industrial culture Collection, China General Microbiological Culture Collection Center	Chen et al. 2017
Prokaryota	Listeria Monocytogenes		China Center of Industrial culture Collection, China General Microbiological Culture Collection Center	Chen et al. 2017
Prokaryota	Shigella Flexneri		China Center of Industrial culture Collection, China General Microbiological Culture Collection Center	Chen et al. 2017
Prokaryota	Staphylococcus Aureus		China Center of Industrial culture Collection, China General Microbiological Culture Collection Center	Chen et al. 2017
Prokaryota	Bacillus Sp.		KX395632.1	Fincheira et al. 2017
Eukaryota	Trichoderma Harzianum	0	NA	Li et al. 2018
Prokaryota	Bacillus Amyloliquefaciens	Inhibition of fusarium oxysporum f.sp. Niveum; fresh weight of Arabidopsis seedlings increased	rhizosphere soils of watermelon plants	Wu et al. 2019
Prokaryota	Bacillus Amyloliquefaciens	0	rhizosphere soils of watermelon plants	Wu et al. 2019
Eukaryota	Trichoderma Harzianum		NA	Li et al. 2018
Prokaryota	Bacillus Subtilis	antibacterial activity against growth of Ralstonia solanacearum	Plant Bacteriology Lab, Division of Plant Pathology, Indian Council of Agricultural Research - Indian Agricultural Research Institute, New Delhi	Kashyap et al. 2022
Prokaryota	Pseudomonas Fluorescens	antibacterial activity against growth of Ralstonia solanacearum	Plant Bacteriology Lab, Division of Plant Pathology, Indian Council of Agricultural Research - Indian Agricultural Research Institute, New Delhi	Kashyap et al. 2022
Prokaryota	Bacillus Tequilensis	antifungal activity against the hyphae growth of Ceratocystis fimbriata	rhizosphere soil of a sweet potato variety (Xushu-36) from Xuzhou Academy of Agricultural Sciences in China in 2016	Xu et al. 2021
Prokaryota	Paenibacillus Polymyxa		NA	Mülner et al. 2021
Eukaryota	Aspergillus Flavus		ITEM collection of CNR-ISPA (Research National Council of Italy - Institute of Sciences of Food Production) in Bari, Italy	Josselin et al. 2021
Prokaryota	Bacillus Amyloliquefaciens	stimulate growth of Solanum tuberosum	commercial strain	Heenan-Daly et al. 2021
Prokaryota	Bacillus Toyonensis	stimulate growth of Solanum tuberosum	isolate from Irish potato soils	Heenan-Daly et al. 2021
Prokaryota	Bacillus Mycoides	stimulate growth of Solanum tuberosum	isolate from Irish potato soils	Heenan-Daly et al. 2021
Prokaryota	Serratia Myotis		isolate from Irish potato soils	Heenan-Daly et al. 2021
Prokaryota	Staphylococcus Aureus		Leibnitz Institute DSMZ-German Collection of Microorganisms and Cell Cultures GmbH	Fitzgerald et al. 2020
Prokaryota	Escherichia Coli		Leibnitz Institute DSMZ-German Collection of Microorganisms and Cell Cultures GmbH	Fitzgerald et al. 2020
Prokaryota	Staphylococcus Epidermidis		strains were provided by Prof. O'Gara at NUI Galway	Fitzgerald et al. 2020
Prokaryota	Bacillus Sp.	antifungal effect on the growth of Alternaria alternata, Corynespora cassiicola and Stemphylium lycopersici (pathogens of tomato plants)	NA	López et al. 2021
Prokaryota	Bacillus Amyloliquefaciens		NA	Mülner et al. 2020
Prokaryota	Bacillus Velezensis	growth stimulation effects on Solanum tuberosum tubers (potato) and Zea mays seeds (maize)	Leibnitz Institute DSMZ-German Collection of Microorganisms and Cell Cultures GmbH	Mülner et al. 2020
Prokaryota	Bacillus Velezensis	growth stimulation effects on Solanum tuberosum tubers (potato) and Zea mays seeds (maize)	NA	Mülner et al. 2020
Prokaryota	Bacillus Velezensis		NA	Mülner et al. 2020
Prokaryota	Bacillus Pumilus		NA	Mülner et al. 2020
Eukaryota	Fusarium Oxysporum		NA	Moisan et al. 2021
Prokaryota	Bacillus Velezensis	inhibite the growth of Botrytis cinerea VG1, Monilinia fructicola VG 104, Monilinia laxa VG 105, Penicillium digitatum VG 20, Penicillium expansum CECT 20140, Penicillium italicum VG 103	NA	Calvo et al. 2020
Prokaryota	Bacillus Velezensis	inhibite the growth of Botrytis cinerea VG1, Monilinia fructicola VG 104, Monilinia laxa VG 105, Penicillium digitatum VG 20, Penicillium expansum CECT 20140, Penicillium italicum VG 112	NA	Calvo et al. 2020
Prokaryota	Staphylococcus Aureus		National Collections of Industrial Food and Marine Bacteria, American Type Culture Collection, Southmead Hospital	Slade et al. 2022
Eukaryota	Grosmannia Clavigera		Northern Forestry Centre Culture Collection (Edmonton, Alberta), originally cultured from the phloem of MPB-infested lodgepole pine trees near Banff, Alberta	Wang et al. 2020
Eukaryota	Ophiostoma Ips		isolated from bark beetle galleries in lodgepole pine	Wang et al. 2020
Prokaryota	Bacillus Subtilis	promote biomass production of Arabidopsis thaliana	rhizosphere of Haloxylon ammodendron	He et al. 2023
Prokaryota	Collimonas Fungivorans	n/a	NA	Garbeva et al. 2014
Prokaryota	Collimonas Pratensis	n/a	NA	Garbeva et al. 2014
Prokaryota	Serratia Sp.	n/a	NA	Bruce et al. 2004
Eukaryota	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
Eukaryota	Laccaria Bicolor	n/a	NA	Mueller et al. 2013
Eukaryota	Paxillus Involutus	n/a	NA	Mueller et al. 2013
Eukaryota	Stropharia Rugosoannulata	n/a	NA	Mueller et al. 2013
Eukaryota	Trichoderma Viride	n/a	NA	Mueller et al. 2013
Prokaryota	Staphylococcus Aureus	n/a	NA	Preti et al. 2009
Prokaryota	Staphylococcus Epidermidis		DSMZ	Verhulst et al. 2010
Prokaryota	Staphylococcus Sciuri	na	from the gut flora of pea aphid Acyrthosiphon pisum honeydew	Leroy et al. 2011
Prokaryota	Bacillus Subtilis	triggers induced systemic resistance (ISR) in Arabidopsis	na	Ryu et al. 2004
Prokaryota	Bacillus Amyloliquefaciens	triggers induced systemic resistance (ISR) in Arabidopsis	na	Ryu et al. 2004
Prokaryota	Lactobacillus Rhamnosus	na	na	Pogačić et al. 2016
Eukaryota	Pleurotus Eryngii	na	na	Usami et al. 2014
Eukaryota	Tuber Borchii	na	na	Splivallo and Ebeler 2015
Eukaryota	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
Prokaryota	Bacillus Cereus	n/a	NA	Blom et al. 2011
Prokaryota	Burkholderia Graminis	n/a	NA	Blom et al. 2011
Prokaryota	Burkholderia Tropica	n/a	NA	Blom et al. 2011
Prokaryota	Chromobacterium Violaceum	n/a	NA	Blom et al. 2011
Prokaryota	Limnobacter Thiooxidans	n/a	NA	Blom et al. 2011
Prokaryota	Pandoraea Norimbergensis	n/a	NA	Blom et al. 2011
Prokaryota	Pseudomonas Chlororaphis	n/a	NA	Blom et al. 2011
Prokaryota	Serratia Entomophila	n/a	NA	Blom et al. 2011
Prokaryota	Serratia Marcescens	n/a	NA	Blom et al. 2011
Prokaryota	Serratia Plymuthica	n/a	NA	Blom et al. 2011
Prokaryota	Serratia Proteamaculans	n/a	NA	Blom et al. 2011
Prokaryota	Stenotrophomonas Rhizophila	n/a	NA	Blom et al. 2011
Eukaryota	Candida Shehatae		cacti, fruits, insects, natural habitats	Nout and Bartelt 1998
Prokaryota	Enterobacter Agglomerans		NA	Robacker and Lauzon 2002
Prokaryota	Bacillus Sp.	It is an attractant to Anastrepha ludens (Diptera).	NA	Schulz and Dickschat 2007
Prokaryota	Enterobacter Sp.	It is an attractant to Anastrepha ludens (Diptera).	NA	Schulz and Dickschat 2007
Prokaryota	Klebsiella Sp.	It is an attractant to Anastrepha ludens (Diptera).	NA	Schulz and Dickschat 2007
Prokaryota	Serratia Sp.	It is an attractant to Anastrepha ludens (Diptera).	NA	Schulz and Dickschat 2007
Prokaryota	Staphylococcus Sp.	It is an attractant to Anastrepha ludens (Diptera).	NA	Schulz and Dickschat 2007
Prokaryota	Streptomyces Sp.	It is an attractant to Anastrepha ludens (Diptera).	NA	Schulz and Dickschat 2007
Eukaryota	Boletus Variegatus	n/a	NA	Stotzky and Schenck 1976
Prokaryota	Clostridium Sp.	n/a	NA	Stotzky and Schenck 1976
Prokaryota	Bacillus Subtilis	Induce growth promotion (leaf surface area), systemic resistance (ISR) and regulate auxin homeostasis in Arabidopsis thaliana.	NA	Ryu et al. 2003
Prokaryota	Bacillus Amyloliquefaciens	Induce growth promotion (leaf surface area), systemic resistance (ISR) and regulate auxin homeostasis in Arabidopsis thaliana.	NA	Ryu et al. 2003
Prokaryota	Lactobacillus Casei	n/a	NA	Tracey and Britz 1989
Prokaryota	Lactobacillus Plantarum	n/a	NA	Tracey and Britz 1989
Prokaryota	Pediococcus Damnosus	n/a	NA	Tracey and Britz 1989
Prokaryota	Leuconostoc Cremoris	n/a	NA	Tracey and Britz 1989
Prokaryota	Leuconostoc Dextranicum	n/a	NA	Tracey and Britz 1989
Prokaryota	Lactococcus Lactis	n/a	NA	Tracey and Britz 1989
Prokaryota	Leuconostoc Mesenteroides	n/a	NA	Tracey and Britz 1989
Prokaryota	Leuconostoc Paramesenteroides	n/a	NA	Tracey and Britz 1989
Prokaryota	Oenococcus Oeni	n/a	NA	Tracey and Britz 1989
Eukaryota	Trichoderma Viride	n/a	NA	Hung et al. 2013
Prokaryota	Paenibacillus Polymyxa	n/a	NA	Lee et al. 2012
Prokaryota	Staphylococcus Aureus	n/a	NA	Hettinga et al. 2008
Prokaryota	Streptococcus Uberis	n/a	NA	Hettinga et al. 2008
Prokaryota	Coagulase-negative Staphylococci	n/a	NA	Hettinga et al. 2008
Prokaryota	Azospirillum Brasilense	promotion of performance of Chlorella sorokiniana Shih	culture collection DSMZ 1843	Amavizca et al. 2017
Prokaryota	Bacillus Pumilus	promotion of performance of Chlorella sorokiniana Shih	NA	Amavizca et al. 2017
Prokaryota	Escherichia Coli	promotion of performance of Chlorella sorokiniana Shih	NA	Amavizca et al. 2017
Prokaryota	Streptococcus Dysgalactiae		milk of cows	Hettinga et al. 2008
Eukaryota	Saccharomyces Cerevisiae		grape vine	Becher et al. 2012
Eukaryota	Fusarium Verticillioides		NA	Dickschat et al. 2011
Prokaryota	Bacillus Amyloliquefaciens	na	na	Asari et al. 2016
Prokaryota	Paenibacillus Polymyxa		collection TU Graz	Rybakova et al. 2017
Eukaryota	Verticillium Longisporum		collection TU Graz	Rybakova et al. 2017
Prokaryota	Lentilactobacillus Buchneri	NA	NA	Squara et al. 2022
Prokaryota	Lacticaseibacillus Paracasei	NA	NA	Squara et al. 2022
Eukaryota	Cryptococcus Nemorosus	NA	NA	Ljunggren et al. 2019
Eukaryota	Metschnikowia Lopburiensis	NA	NA	Ljunggren et al. 2019
Eukaryota	Metschnikowia Pulcherrima	NA	NA	Ljunggren et al. 2019
Eukaryota	Metschnikowia Fructicola	NA	NA	Ljunggren et al. 2019
Eukaryota	Zygosaccharomyces Rouxii	NA	NA	Pei et al. 2022
Eukaryota	Aureobasidium Pullulans	NA	NA	Mozūraitis et al. 2022
Eukaryota	Cryptococcus Wieringae	NA	NA	Mozūraitis et al. 2022
Eukaryota	Hanseniaspora Uvarum	NA	NA	Mozūraitis et al. 2022
Eukaryota	Pichia Kluyveri	NA	NA	Mozūraitis et al. 2022
Eukaryota	Saccharomyces Paradoxus	NA	NA	Mozūraitis et al. 2022
Eukaryota	Torulaspora Delbrueckii	NA	NA	Mozūraitis et al. 2022
Eukaryota	Metschnikowia Pulcherrima	NA	NA	Mozūraitis et al. 2022
Prokaryota	Bacillus Atrophaeus	NA	NA	Toral et al. 2021
Prokaryota	Peribacillus Sp.	NA	NA	Toral et al. 2021
Prokaryota	Pseudomonas Segetis	NA	NA	Toral et al. 2021
Prokaryota	Bacillus Velezensis	NA	NA	Toral et al. 2021
Prokaryota	Lactobacillus Plantarum	NA	NA	Zhang et al. 2022
Prokaryota	Bacillus Subtilis	NA	NA	Lee et al. 2023
Eukaryota	Meyerozyma Guilliermondii	NA	NA	Zhao et al. 2022
Eukaryota	Saturnispora Diversa	NA	NA	Zhao et al. 2022
Eukaryota	Wickerhamomyces Anomalus	NA	NA	Zhao et al. 2022
Eukaryota	Phytophthora Cinnamomi	N/A	Phytophthora cinnamomi	Qiu R et al. 2014
Eukaryota	Phytophthora Plurivora	N/A	Phytophthora plurivora	Loulier et al. 2020
	Meyerozyma Guilliermondii			Xiong et al. 2023
	Lentinula Edodes			Geng et al. 2024
	Lactiplantibacillus Plantarum			Chen et al. 2023
	Lactobacillus Plantarum			Zhang et al. 2023
	Bacillus Thuringiensis			Koilybayeva et al. 2023
	Bacillus Toyonensis			Koilybayeva et al. 2023
	Bacillus Acidiproducens			Koilybayeva et al. 2023
	Bacillus Cereus			Koilybayeva et al. 2023
	Bacillus Safensis			Koilybayeva et al. 2023
	Enterobacter Agglomerans			Tallon et al. 2023
	Saccharomyces Cerevisiae			Peng et al. 2023
	Staphylococcus Aureus			Wang et al. 2023

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Prokaryota	Burkholderia Cepacia	TYE	SIFT-MS	no
Prokaryota	Burkholderia Cepacia	MHB	SIFT-MS	no
Prokaryota	Burkholderia Cepacia	NB	SIFT-MS	no
Prokaryota	Burkholderia Cepacia	BHI	SIFT-MS	no
Prokaryota	Escherichia Coli	TYE	SIFT-MS	no
Prokaryota	Proteus Mirabilis	TYE	SIFT-MS	no
Prokaryota	Pseudomonas Aeruginosa	MHB	SIFT-MS	no
Prokaryota	Pseudomonas Aeruginosa	NB	SIFT-MS	no
Prokaryota	Pseudomonas Aeruginosa	BHI	SIFT-MS	no
Prokaryota	Staphylococcus Aureus	MHB	SIFT-MS	no
Prokaryota	Staphylococcus Aureus	BHI	SIFT-MS	no
Prokaryota	Staphylococcus Aureus	NB	SIFT-MS	no
Prokaryota	Stenotrophomonas Maltophilia	MHB	SIFT-MS	no
Prokaryota	Stenotrophomonas Maltophilia	NB	SIFT-MS	no
Prokaryota	Stenotrophomonas Maltophilia	BHI	SIFT-MS	no
Prokaryota	Streptococcus Pyogenes	TYE	SIFT-MS	no
Eukaryota	Candida Parapsilosis	YPD	SPME/GC-MS	no
Eukaryota	Candida Parapsilosis	TSB	SPME/GC-MS	no
Prokaryota	Escherichia Coli	TSB	SPME/GC-MS	no
Prokaryota	Escherichia Coli	BHI	SPME/GC-MS	no
Prokaryota	Pseudomonas Aeruginosa	BHI	SPME/GC-MS	no
Prokaryota	Staphylococcus Aureus	TSB	SPME/GC-MS	no
Prokaryota	Staphylococcus Aureus	BHI	SPME/GC-MS	no
Prokaryota	Staphylococcus Aureus	LB	SPME/GC-MS	no
Prokaryota	Klebsiella Pneumoniae	human blood	SPME/GCxGC-MS	no
Prokaryota	Pseudomonas Aeruginosa	LB broth	SPME/GCxGC-MS	no
Prokaryota	Streptococcus Pneumoniae	Modified Lacks Media	SPME/GCxGC-MS	no
Prokaryota	Escherichia Coli	LB	TD/GC-MS	no
Prokaryota	Staphylococcus Aureus	TSB	TD/GC-MS	no
Prokaryota	Staphylococcus Aureus	tryptic soy broth	TD/GC-MS	no
Prokaryota	Staphylococcus Epidermidis	brain heart infusion medium	Porapak / GC/MS	no
Prokaryota	Staphylococcus Haemolyticus	brain heart infusion medium	Porapak / GC/MS	no
Prokaryota	Staphylococcus Saccharolyticus	brain heart infusion medium	Porapak / GC/MS	no
Prokaryota	Staphylococcus Schleiferi	brain heart infusion medium	Porapak / GC/MS	no
Prokaryota	Staphylococcus Warneri	brain heart infusion medium	Porapak / GC/MS	no
Prokaryota	Erwinia Amylovora	Luria-Bertani (LB)	PTR-MS / SPME / GC-MS	no
Prokaryota	Escherichia Coli	Trypticase Soy Broth (TSB)	HS-SPME/GC-MS	no
Prokaryota	Listeria Monocytogenes	Trypticase Soy Broth (TSB)	HS-SPME/GC-MS	no
Prokaryota	Shigella Flexneri	Trypticase Soy Broth (TSB)	HS-SPME/GC-MS	no
Prokaryota	Staphylococcus Aureus	Trypticase Soy Broth (TSB)	HS-SPME/GC-MS	no
Prokaryota	Bacillus Sp.	Plate Count agar (PCA)	GC–MS	yes
Prokaryota	Bacillus Sp.	Methyl Red & Voges Proskauer broth (MRVP-B)	SPME, GC-MS	yes
Eukaryota	Trichoderma Harzianum	PDA plate	SPME-GC-MS	no
Prokaryota	Bacillus Amyloliquefaciens	modified Murashige-Skoog (MS) culture medium	SPME-GC-MS	no
Eukaryota	Trichoderma Harzianum	potato dextrose agar	SPME, GC-MS	no
Prokaryota	Bacillus Subtilis	LB agar	GC-MS	no
Prokaryota	Pseudomonas Fluorescens	LB agar	GC-MS	no
Prokaryota	Bacillus Tequilensis	LB media	HS-SPME/GC-MS	no
Prokaryota	Paenibacillus Polymyxa	NA media, LB media, TSA media	HS-SPME/GC-MS	no
Prokaryota	Paenibacillus Polymyxa	NA media, LB media, TSA media, Landy media	HS-SPME/GC-MS	no
Eukaryota	Aspergillus Flavus	SNA media	SPME/GC-MS	no
Prokaryota	Bacillus Amyloliquefaciens	TSB media, MR-VP (Methyl Red-Vogos Proskeur) media	SPME/GC-MS	no
Prokaryota	Bacillus Toyonensis	TSB media, MR-VP (Methyl Red-Vogos Proskeur) media, M+S (Murashige and Skoog) media	SPME/GC-MS	no
Prokaryota	Bacillus Mycoides	TSB media, MR-VP (Methyl Red-Vogos Proskeur) media	SPME/GC-MS	no
Prokaryota	Serratia Myotis	TSB media	SPME/GC-MS	no
Prokaryota	Staphylococcus Aureus	TSB media	HS-SPME/GC-MS	no
Prokaryota	Escherichia Coli	TSB media	HS-SPME/GC-MS	no
Prokaryota	Staphylococcus Epidermidis	TSB media	HS-SPME/GC-MS	no
Prokaryota	Bacillus Sp.	TYB media	GC-MS	no
Prokaryota	Bacillus Amyloliquefaciens	nutrient agar	HS-SPME/GC-MS	no
Prokaryota	Bacillus Velezensis	nutrient agar	HS-SPME/GC-MS	no
Prokaryota	Bacillus Pumilus	nutrient agar	HS-SPME/GC-MS	no
Eukaryota	Fusarium Oxysporum	1/5th PDA medium	GC-MS	no
Prokaryota	Bacillus Velezensis	MOLP media	SPME/GC-MS	yes
Prokaryota	Staphylococcus Aureus	TS agar/blood agar	HS-SPME/GC-MS	no
Eukaryota	Grosmannia Clavigera	PDA media	GC-MS	no
Eukaryota	Ophiostoma Ips	PDA media	GC-MS	no
Prokaryota	Bacillus Subtilis	1/2 MS media	SPME/GC-MS	no
Prokaryota	Collimonas Fungivorans	sand supplemented with artificial root exudates	Headspace trapping/GC-MS	no
Prokaryota	Collimonas Pratensis	sand supplemented with artificial root exudates	Headspace trapping/GC-MS	no
Prokaryota	Serratia Sp.	n/a	n/a	no
Eukaryota	Tuber Melanosporum	n/a	Headspace solid-phase microextraction (HS-SPME) combined with GC-MS	no
Eukaryota	Laccaria Bicolor	Melin-Nor krans synthetic medium (modified)	Headspace trapping ( using stir bar sorptive extraction )/ GC-MS	no
Eukaryota	Paxillus Involutus	Melin-Nor krans synthetic medium (modified)	Headspace trapping ( using stir bar sorptive extraction )/ GC-MS	no
Eukaryota	Stropharia Rugosoannulata	Melin-Nor krans synthetic medium (modified)	Headspace trapping ( using stir bar sorptive extraction )/ GC-MS	no
Eukaryota	Trichoderma Viride	Melin-Nor krans synthetic medium (modified)	Headspace trapping ( using stir bar sorptive extraction )/ GC-MS	no
Prokaryota	Staphylococcus Aureus	Blood agar/chocolate blood aga	HS-SPME/GC-MS	no
Prokaryota	Staphylococcus Epidermidis	CLSA, charcoal, GC-MS		no
Prokaryota	Staphylococcus Sciuri	867 liquid medium	SPME-GC/MS	no
Prokaryota	Bacillus Subtilis	Murashige and Skoog medium	capillary GC;GC/MS	yes
Prokaryota	Bacillus Amyloliquefaciens	Murashige and Skoog medium	capillary GC;GC/MS	yes
Prokaryota	Lactobacillus Rhamnosus	curd-based broth medium	GC/MS	yes
Eukaryota	Pleurotus Eryngii	na	GC/MS, GC-O, AEDA	no
Eukaryota	Tuber Borchii	na	SPME-GC/MS/O); GC-R	yes
Eukaryota	Tuber Indicum			yes
Prokaryota	Bacillus Cereus	MR-VP and MS	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)	no
Prokaryota	Burkholderia Graminis	MS	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)	no
Prokaryota	Burkholderia Tropica	MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)	no
Prokaryota	Chromobacterium Violaceum	MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)	no
Prokaryota	Limnobacter Thiooxidans	MR-VP and MS	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)	no
Prokaryota	Pandoraea Norimbergensis	MS	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)	no
Prokaryota	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)	no
Prokaryota	Serratia Entomophila	MR-VP and MS	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)	no
Prokaryota	Serratia Marcescens	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)	no
Prokaryota	Serratia Plymuthica	MR-VP and MS	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)	no
Prokaryota	Serratia Proteamaculans	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)	no
Prokaryota	Stenotrophomonas Rhizophila	MR-VP and LB	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)	no
Eukaryota	Candida Shehatae	yeast malt agar	SPME, GC-MS	yes
Prokaryota	Enterobacter Agglomerans			no
Prokaryota	Bacillus Sp.	n/a	n/a	no
Prokaryota	Enterobacter Sp.	n/a	n/a	no
Prokaryota	Klebsiella Sp.	n/a	n/a	no
Prokaryota	Staphylococcus Sp.	n/a	n/a	no
Prokaryota	Streptomyces Sp.	n/a	n/a	no
Eukaryota	Boletus Variegatus	n/a	n/a	no
Prokaryota	Clostridium Sp.	n/a	n/a	no
Prokaryota	Bacillus Subtilis	n/a	n/a	no
Prokaryota	Bacillus Amyloliquefaciens	n/a	n/a	no
Prokaryota	Lactobacillus Casei	n/a	n/a	no
Prokaryota	Lactobacillus Plantarum	n/a	n/a	no
Prokaryota	Pediococcus Damnosus	n/a	n/a	no
Prokaryota	Leuconostoc Cremoris	n/a	n/a	no
Prokaryota	Leuconostoc Dextranicum	n/a	n/a	no
Prokaryota	Lactococcus Lactis	n/a	n/a	no
Prokaryota	Leuconostoc Mesenteroides	n/a	n/a	no
Prokaryota	Leuconostoc Paramesenteroides	n/a	n/a	no
Prokaryota	Oenococcus Oeni	n/a	n/a	no
Eukaryota	Trichoderma Viride	Malt extract agar	Headspace volatiles collected with colomn/TD-GC-MS	no
Prokaryota	Paenibacillus Polymyxa	Tryptic soy agar	SPME coupled with GC-MS	no
Prokaryota	Staphylococcus Aureus	Milk	HS-SPME/GC-MS	no
Prokaryota	Streptococcus Uberis	Milk	HS-SPME/GC-MS	no
Prokaryota	Coagulase-negative Staphylococci	Milk	HS-SPME/GC-MS	no
Prokaryota	Azospirillum Brasilense	TSA	SPME-GC	no
Prokaryota	Bacillus Pumilus	TSA	SPME-GC	no
Prokaryota	Escherichia Coli	TSA	SPME-GC	no
Prokaryota	Streptococcus Dysgalactiae		GCMS DSQ	no
Eukaryota	Saccharomyces Cerevisiae	synthetic minimal medium	GC-MS, EI	yes
Eukaryota	Fusarium Verticillioides			no
Prokaryota	Bacillus Amyloliquefaciens	M9A	GC/MS	no
Prokaryota	Paenibacillus Polymyxa		GC-MS / SPME	no
Eukaryota	Verticillium Longisporum	potato dextrose agar (PDA), Czapek Dox liquid culture	GC-MS / SPME	no
Prokaryota	Lentilactobacillus Buchneri	maize silage	HS-SPME coupled with GC-TOF MS	no
Prokaryota	Lacticaseibacillus Paracasei	maize silage	HS-SPME coupled with GC-TOF MS	no
Eukaryota	Cryptococcus Nemorosus	liquid YPD medium	GC-MS	no
Eukaryota	Metschnikowia Lopburiensis	liquid YPD medium	GC-MS	no
Eukaryota	Metschnikowia Pulcherrima	liquid YPD medium	GC-MS	no
Eukaryota	Metschnikowia Fructicola	liquid YPD medium	GC-MS	no
Eukaryota	Zygosaccharomyces Rouxii	YPD medium	GC-MS	no
Eukaryota	Aureobasidium Pullulans	YPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar)	SPME-GC-MS	no
Eukaryota	Cryptococcus Wieringae	YPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar)	SPME-GC-MS	no
Eukaryota	Hanseniaspora Uvarum	YPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar)	SPME-GC-MS	no
Eukaryota	Pichia Kluyveri	YPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar)	SPME-GC-MS	no
Eukaryota	Saccharomyces Paradoxus	YPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar)	SPME-GC-MS	no
Eukaryota	Torulaspora Delbrueckii	YPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar)	SPME-GC-MS	no
Eukaryota	Metschnikowia Pulcherrima	YPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar)	SPME-GC-MS	no
Prokaryota	Bacillus Atrophaeus	MOLP	HS-SPME-GC/MS	no
Prokaryota	Bacillus Atrophaeus	Schaeffer’s growth (SG) medium	HS-SPME-GC/MS	no
Prokaryota	Bacillus Atrophaeus	tryptic soy agar (TSA, Panreac Applichem) medium	HS-SPME-GC/MS	no
Prokaryota	Peribacillus Sp.	MOLP	HS-SPME-GC/MS	no
Prokaryota	Pseudomonas Segetis	MOLP	HS-SPME-GC/MS	no
Prokaryota	Bacillus Velezensis	MOLP	HS-SPME-GC/MS	no
Prokaryota	Bacillus Velezensis	Schaeffer’s growth (SG) medium	HS-SPME-GC/MS	no
Prokaryota	Bacillus Velezensis	tryptic soy agar (TSA, Panreac Applichem) medium	HS-SPME-GC/MS	no
Prokaryota	Lactobacillus Plantarum	chickpea milk	UHPLC/MS	no
Prokaryota	Bacillus Subtilis	Tryptone soy broth (TSB)	HPLC	no
Eukaryota	Meyerozyma Guilliermondii	synthetic grape juice	HS-SPME	no
Eukaryota	Saturnispora Diversa	synthetic grape juice	HS-SPME	no
Eukaryota	Wickerhamomyces Anomalus	synthetic grape juice	HS-SPME	no
Eukaryota	Phytophthora Cinnamomi	Potato Dextrose Agar,V8 juice agar	SPME/GC-MS/MS	no
Eukaryota	Phytophthora Plurivora	Potato Dextrose Agar	SPME/GC-MS/MS	standard
	Meyerozyma Guilliermondii	YEPD, 10 g/L yeast extrac, 20 g/L peptone, 20 g dextrose	GC-MS and GC-IMS	no
	Lentinula Edodes	Jiuqu (traditional wheat Qu)	GC-IMS	no
	Lactiplantibacillus Plantarum	fermentation of ginkgo kernel juice	GC-IMS	no
	Lactobacillus Plantarum	Habanero pepper	GC–IMS	no
	Bacillus Thuringiensis	bacteriological agar (BA, 15 g/L), gelatin peptone (GP, 5 g/L), and meat extract (ME, 3 g/L)	GC–MS	no
	Bacillus Toyonensis	bacteriological agar (BA, 15 g/L), gelatin peptone (GP, 5 g/L), and meat extract (ME, 3 g/L)	GC–MS	no
	Bacillus Acidiproducens	bacteriological agar (BA, 15 g/L), gelatin peptone (GP, 5 g/L), and meat extract (ME, 3 g/L)	GC–MS	no
	Bacillus Cereus	bacteriological agar (BA, 15 g/L), gelatin peptone (GP, 5 g/L), and meat extract (ME, 3 g/L)	GC–MS	no
	Bacillus Safensis	bacteriological agar (BA, 15 g/L), gelatin peptone (GP, 5 g/L), and meat extract (ME, 3 g/L)	GC–MS	no
	Enterobacter Agglomerans	tryptone soya broth (TSB) media	SPME/GC/MS	no
	Saccharomyces Cerevisiae	sea buckthorn juice	HS-SPME-GC–MS/UHPLC–MS	no
	Staphylococcus Aureus	raw Shiyang chicken	HS-GC-IMS/HS-SPME-GC-MS	no

Propan-2-one

Mass-Spectra

Compound Details

Synonymous names

acetone

2-propanone

67-64-1

propanone

Dimethyl ketone

propan-2-one

Pyroacetic ether

Methyl ketone

Dimethylformaldehyde

beta-Ketopropane

Dimethylketal

Chevron acetone

Ketone propane

Aceton

Pyroacetic acid

Ketone, dimethyl

dimethylketone

Acetone (natural)

FEMA No. 3326

Dimethyl formaldehyde

RCRA waste number U002

Taimax

Caswell No. 004

.beta.-Ketopropane

HSDB 41

dimethylcetone

Dimethylketon

CCRIS 5953

Propanon

Azeton

NSC 135802

Aceton [German, Dutch, Polish]

EINECS 200-662-2

Ketone, dimethyl-

Acetone [NF]

EPA Pesticide Chemical Code 004101

NSC-135802

UNII-1364PS73AF

DTXSID8021482

CHEBI:15347

AI3-01238

1364PS73AF

MFCD00008765

(CH3)2CO

DTXCID101482

EC 200-662-2

Acetone (NF)

NSC135802

NCGC00091179-01

ACETONE (MART.)

ACETONE [MART.]

ACETONE (EP IMPURITY)

ACETONE [EP IMPURITY]

ACETONE (EP MONOGRAPH)

ACETONE [EP MONOGRAPH]

Acetona

Acetone, for HPLC, >=99.8%

Acetone, for HPLC, >=99.9%

Acetone, ACS reagent, >=99.5%

CAS-67-64-1

ISOFLURANE IMPURITY F (EP IMPURITY)

ISOFLURANE IMPURITY F [EP IMPURITY]

CHLOROBUTANOL IMPURITY B (EP IMPURITY)

CHLOROBUTANOL IMPURITY B [EP IMPURITY]

ACETONE (1,1,1,3,3,3-D6)

UN1090

RCRA waste no. U002

isopropanal

methylketone

Sasetone

methyl-ketone

2propanone

b-Ketopropane

2-propanal

Acetone ACS

Acetone (TN)

Acetone HPLC grade

methyl methyl ketone

Acetone, for HPLC

Acetone, ACS reagent

Acetone, HPLC Grade

TAK - Toxic Alcohols

ACETONE [VANDF]

ACETONE [FHFI]

ACETONE [HSDB]

ACETONE [INCI]

Acetone ACS low benzene

ACETONE [FCC]

ACETONE [MI]

CH3COCH3

ACETONE [USP-RS]

ACETONE [WHO-DD]

Acetone, histological grade

Acetone, analytical standard

Acetone, Environmental Grade

Acetone, Semiconductor Grade

Acetone, LR, >=99%

Acetone, natural, >=97%

UN 1091 (Salt/Mix)

Aceton (GERMAN, POLISH)

Acetone, puriss., 99.0%

CHEMBL14253

WLN: 1V1

Acetone, AR, >=99.5%

Acetone (water < 1000 ppm)

Acetone, Spectrophotometric Grade

Acetone, >=99.5%, ACS reagent

Tox21_111096

Tox21_202480

c0556

LMFA12000057

Acetone 5000 microg/mL in Methanol

Acetone, purum, >=99.0% (GC)

AKOS000120890

Acetone 100 microg/mL in Acetonitrile

UN 1090

Acetone, SAJ first grade, >=99.0%

USEPA/OPP Pesticide Code: 044101

Acetone [UN1090] [Flammable liquid]

Acetone, for chromatography, >=99.8%

Acetone, histological grade, >=99.5%

Acetone, JIS special grade, >=99.5%

Acetone, Laboratory Reagent, >=99.5%

NCGC00260029-01

Acetone, for HPLC, >=99.8% (GC)

Acetone, UV HPLC spectroscopic, 99.8%

DESFLURANE IMPURITY H [EP IMPURITY]

A0054

Acetone, for luminescence, >=99.5% (GC)

InChI=1/C3H6O/c1-3(2)4/h1-2H

NS00003196

Acetone, suitable for determination of dioxins

Acetone, glass distilled HRGC/HPLC trace grade

C00207

D02311

Q49546

Acetone, ACS spectrophotometric grade, >=99.5%

Acetone, ReagentPlus(R), phenol free, >=99.5%

TAS - Toxic alcohols in Human serum (Quantitative)

Acetone, >=99%, meets FCC analytical specifications

Acetone, ACS reagent, >=99.5%, <=2 ppm low benzene

Acetone, contains 20.0 % (v/v) acetonitrile, for HPLC

Flavor and Extract Manufacturers' Association Number 3326

Acetone, for UV-spectroscopy, ACS reagent, >=99.7% (GC)

Acetone, United States Pharmacopeia (USP) Reference Standard

Acetone, semiconductor grade MOS PURANAL(TM) (Honeywell 17921)

Acetone, semiconductor grade ULSI PURANAL(TM) (Honeywell 17014)

Acetone, semiconductor grade VLSI PURANAL(TM) (Honeywell 17617)

Acetone, Pharmaceutical Secondary Standard; Certified Reference Material

Acetone, puriss. p.a., ACS reagent, reag. ISO, reag. Ph. Eur., >=99.5% (GC)

Acetone, puriss., meets analytical specification of Ph. Eur., BP, NF, >=99% (GC)

Microorganism:

Yes

IUPAC name

propan-2-one

SMILES

CC(=O)C

Inchi

InChI=1S/C3H6O/c1-3(2)4/h1-2H3

Formula

C₃H₆O

PubChem ID

180

Molweight

58.08

LogP

-0.1

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

ketones

CHEBI-ID

15347

Supernatural-ID

SN0054100

mVOC Specific Details

Boiling Point

Degree	Reference
56.08 °C peer reviewed

Volatilization

The Henry's Law constant for acetone was measured as 3.50X10-5 atm-cu m/mole(SRC) at 25 deg C(1). This value indicates that acetone 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 approximately 21 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 approximately 8.8 days(SRC). Volatilization rate constants of acetone measured in an experimental stream (234 m long, water velocity 0.67 m/min) were in the range of 8.23X10-4 min-1 to 11.1X10-4 min-1(3); these rate constants correspond to volatilization half-lives of about 10-14 hours(3). Similar experiments in the same stream measured acetone volatilization rate constants in the range of 6.22X10-4 min-1 to 14.5X10-4 min-1(4,5); these rate constants correspond to volatilization half-lives of about 8-18 hours(4,5). Acetone is expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 231 mm Hg at 25 deg C(6).
Literature: (1) Benkelberg HJ et al; J Atmos Chem 20: 17-34 (1995) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (3) Rathbun RE et al; J Hydrol 104: 181-209 (1988) (4) Rathbun RE et al; J Hydrol 123: 225-42 (1991) (5) Rathbun RE et al; Environ Pollut 79: 153-62 (1993) (6) Alarie Y et al; Toxicol Appl Pharmacol 134: 92-99 (1995)

Soil Adsorption

Using a structure estimation method based on molecular connectivity indices(1), the Koc of acetone can be estimated to be 2.4(SRC). According to a classification scheme(2), this estimated Koc value suggests that acetone is expected to have very high mobility in soil. In sorption studies, acetone showed no adsorption to montorillonite, kaolinite clay, or stream sediment(3,4).
Literature: (1) US EPA; Estimation Program Interface (EPI) Suite. Ver. 4.11. Nov, 2012. Available from, as of Feb 10, 2015: http://www.epa.gov/oppt/exposure/pubs/episuitedl.htm (2) Swann RL et al; Res Rev 85: 23 (1983) (3) Rathbun RE et al; Chemosphere 11: 1097-114 (1982) (4) Wolfe TA et al; J Water Pollut Control Fed 58: 68-76 (1986)

Vapor Pressure

Pressure	Reference
231 mm Hg at 25 deg C	Alarie Y et al; Toxicol Appl Pharmacol 134: 92-99 (1995)

MS-Links

MS-MS Spectrum 5441 - EI-B (HITACHI RMU-7M) Positive

MS-MS Spectrum 17621

MS-MS Spectrum 5439 - EI-B (JEOL JMS-D-3000) Positive

MS-MS Spectrum 17623

MS-MS Spectrum 5440 - EI-B (HITACHI M-80B) Positive

MS-MS Spectrum 17622

MS-MS Spectrum 1674 - Quattro_QQQ 40V Positive delivery=Flow_Injection analyzer=Triple_Quad

MS-MS Spectrum 10950

MS-MS Spectrum 10951

MS-MS Spectrum 1672 - Quattro_QQQ 10V Positive delivery=Flow_Injection analyzer=Triple_Quad

MS-MS Spectrum 10949

MS-MS Spectrum 1673 - Quattro_QQQ 25V Positive delivery=Flow_Injection analyzer=Triple_Quad

1D-NMR-Links

1D NMR Spectrum 3273 - Varian 25.16 MHz 13C NMR

1D NMR Spectrum 1304 - Bruker 400 MHz 13C NMR

1D NMR Spectrum 2577 - JEOL 300 MHz 1H NMR

1D NMR Spectrum 1742 - Varian 500 MHz 1H NMR

Massbank-Links

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP002344

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP006441

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP007680

Species emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Eukaryota	Aspergillus Fumigatus	NA	NA	Chippendale et al. 2014
Prokaryota	Pseudomonas Aeruginosa	NA	NA	Kunze et al. 2013
Prokaryota	Pseudomonas Aeruginosa	NA	NA	Zhu et al. 2010
Prokaryota	Staphylococcus Aureus	NA	NA	Zhu et al. 2010
Prokaryota	Burkholderia Cepacia	NA	NA	Dryahina et al. 2016
Prokaryota	Enterococcus Faecalis	NA	NA	Thorn et al. 2011
Prokaryota	Escherichia Coli	NA	NA	Allardyce et al. 2006
Prokaryota	Escherichia Coli	NA	NA	Scotter et al. 2006
Prokaryota	Escherichia Coli	NA	NA	Thorn et al. 2011
Prokaryota	Neisseria Meningitidis	NA	NA	Allardyce et al. 2006
Prokaryota	Pseudomonas Aeruginosa	NA	NA	Allardyce et al. 2006
Prokaryota	Pseudomonas Aeruginosa	NA	NA	Dryahina et al. 2016
Prokaryota	Staphylococcus Aureus	NA	NA	Allardyce et al. 2006
Prokaryota	Staphylococcus Aureus	NA	NA	Scotter et al. 2006
Prokaryota	Staphylococcus Aureus	NA	NA	Dryahina et al. 2016
Prokaryota	Stenotrophomonas Maltophilia	NA	NA	Dryahina et al. 2016
Prokaryota	Streptococcus Pneumoniae	NA	NA	Allardyce et al. 2006
Prokaryota	Streptococcus Pneumoniae	NA	NA	Scotter et al. 2006
Prokaryota	Mycobacterium Bovis	NA	NA	Küntzel et al. 2018
Prokaryota	Escherichia Coli	NA	NA	Ahmed et al. 2023
Prokaryota	Klebsiella Pneumoniae	NA	NA	Ahmed et al. 2023
Prokaryota	Pseudomonas Aeruginosa	NA	NA	Ahmed et al. 2023
Prokaryota	Staphylococcus Aureus	NA	NA	Ahmed et al. 2023
Prokaryota	Escherichia Coli	NA	NA	Hewett et al. 2020
Prokaryota	Pseudomonas Aeruginosa	NA	NA	Bean et al. 2016
Prokaryota	Staphylococcus Aureus	NA	NA	Boots et al. 2014
Prokaryota	Streptococcus Pneumoniae	NA	NA	Filipiak et al. 2012
Prokaryota	Escherichia Coli	NA	NA	Maddula et al. 2009
Prokaryota	Enterobacter Cloacae		NA	Lawal et al. 2018
Prokaryota	Pseudomonas Aeruginosa		NA	Lawal et al. 2018
Eukaryota	Fusarium Oxysporum		onion	Wang et al. 2018
Eukaryota	Fusarium Proliferatum		onion	Wang et al. 2018
Prokaryota	Bacillus Sp.	antifungal activity against Fusarium solani	Rhizosphere soil of avocado	Guevara-Avendaño et al. 2019
Prokaryota	Pseudomonas Sp.	antifungal activity against Thielaviopsis ethacetica mycelial growth	Brazilian Biorenewables National Laboratory – LNBR/CNPEM Microorganism Collection, Campinas, SP; isolatedfrom soil and roots of highly productive sugarcane-producing regions; Brazil	Freitas et al. 2022
Prokaryota	Paenibacillus Polymyxa		NA	Mülner et al. 2021
Eukaryota	Candida Albicans		ATCC MYA-2876, American Type Culture Collection	Costa et al. 2020
Eukaryota	Candida Glabrata		ATCC 90030, American Type Culture Collection	Costa et al. 2020
Eukaryota	Candida Tropicalis		ATCC 750, American Type Culture Collection	Costa et al. 2020
Prokaryota	Bacillus Subtilis	growth stimulation effects on Solanum tuberosum tubers (potato) and Zea mays seeds (maize)	NA	Mülner et al. 2020
Prokaryota	Bacillus Subtilis		NA	Mülner et al. 2020
Prokaryota	Bacillus Atrophaeus	growth stimulation effects on Solanum tuberosum tubers (potato) and Zea mays seeds (maize)	NA	Mülner et al. 2020
Prokaryota	Bacillus Amyloliquefaciens		Leibnitz Institute DSMZ-German Collection of Microorganisms and Cell Cultures GmbH	Mülner et al. 2020
Prokaryota	Bacillus Amyloliquefaciens		NA	Mülner et al. 2020
Prokaryota	Bacillus Velezensis	growth stimulation effects on Solanum tuberosum tubers (potato) and Zea mays seeds (maize)	NA	Mülner et al. 2020
Prokaryota	Bacillus Velezensis		NA	Mülner et al. 2020
Prokaryota	Bacillus Licheniformis		Leibnitz Institute DSMZ-German Collection of Microorganisms and Cell Cultures GmbH	Mülner et al. 2020
Prokaryota	Bacillus Licheniformis		NA	Mülner et al. 2020
Prokaryota	Streptococcus Pyogenes		National Collection of Type Cultures	Slade et al. 2022
Prokaryota	Pseudomonas Aeruginosa		National Collections of Industrial Food and Marine Bacteria, American Type Culture Collection	Slade et al. 2022
Prokaryota	Staphylococcus Aureus		National Collections of Industrial Food and Marine Bacteria, American Type Culture Collection, Southmead Hospital	Slade et al. 2022
Eukaryota	Mortierella Alpina/globalpina		isolate from different types of soil in Austria	Telagathoti et al. 2021
Eukaryota	Mortierella Angusta		isolate from different types of soil in Austria	Telagathoti et al. 2021
Eukaryota	Mortierella Bainieri		isolate from different types of soil in Austria	Telagathoti et al. 2021
Eukaryota	Linnemannia Exigua		isolate from different types of soil in Austria	Telagathoti et al. 2021
Eukaryota	Linnemannia Gamsii		isolate from different types of soil in Austria	Telagathoti et al. 2021
Eukaryota	Mortierella Gemmifera		isolate from different types of soil in Austria	Telagathoti et al. 2021
Eukaryota	Podila Horticola		isolate from different types of soil in Austria	Telagathoti et al. 2021
Eukaryota	Podila Humilis/verticilata		isolate from different types of soil in Austria	Telagathoti et al. 2021
Eukaryota	Linnemannia Hyalina		isolate from different types of soil in Austria	Telagathoti et al. 2021
Eukaryota	Entomortierella Parvispora		isolate from different types of soil in Austria	Telagathoti et al. 2021
Eukaryota	Mortierella Pseudozygospora		isolate from different types of soil in Austria	Telagathoti et al. 2021
Eukaryota	Mortierella Solitaria		isolate from different types of soil in Austria	Telagathoti et al. 2021
Eukaryota	Mortierella Zonata		isolate from different types of soil in Austria	Telagathoti et al. 2021
Prokaryota	Staphylococcus Epidermidis		American Type Culture Collection	Jenkins and Bean 2020
Eukaryota	Trichoderma Viride		NA	Hung et al. 2013
Prokaryota	Serratia Sp.	n/a	NA	Bruce et al. 2004
Eukaryota	Saccharomyces Cerevisiae	n/a	NA	Bruce et al. 2004
Eukaryota	Tuber Aestivum	n/a	Agricultural Centre of Castilla and LeÃƒÂ³n Community (Monasterio de la Santa Espina, Valladolid, Spain) and Navaleno (Soria, Spain).	Diaz et al. 2003
Eukaryota	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
Eukaryota	Trichoderma Viride	n/a	NA	Wheatley et al. 1997
Eukaryota	Trichoderma Pseudokoningii	n/a	NA	Wheatley et al. 1997
Prokaryota	Bacillus Megaterium	lyses red blood cells	rhizosphere of bean plants, southern Italy	Giorgio et al. 2015
Eukaryota	Phomopsis Sp.	na	endophyte of Odontoglossum sp.	Singh et al. 2011
Prokaryota	Bacillus Amyloliquefaciens	n/a	NA	Lee et al. 2012
Prokaryota	Bacillus Subtilis	n/a	NA	Lee et al. 2012
Prokaryota	Paenibacillus Polymyxa	n/a	NA	Lee et al. 2012
Eukaryota	Trichoderma Sp.	Inhibited growth of fungi. Has no effect on bacteria.	NA	Stotzky and Schenck 1976
Eukaryota	Ceratocystis Sp.	Inhibited growth of fungi. Has no effect on bacteria.	NA	Stotzky and Schenck 1976
Eukaryota	Thielaviopsis Basicola	Inhibited growth of fungi. Has no effect on bacteria.	NA	Stotzky and Schenck 1976
Prokaryota	Streptomyces Albidoflavus	n/a	NA	Schöller et al. 2002
Prokaryota	Streptomyces Sp.	n/a	NA	Schöller et al. 2002
Prokaryota	Streptomyces Rishiriensis	n/a	NA	Schöller et al. 2002
Prokaryota	Streptomyces Albus	n/a	NA	Schöller et al. 2002
Prokaryota	Streptomyces Antibioticus	n/a	NA	Schöller et al. 2002
Prokaryota	Streptomyces Aureofaciens	n/a	NA	Schöller et al. 2002
Prokaryota	Streptomyces Coelicolor	n/a	NA	Schöller et al. 2002
Prokaryota	Streptomyces Diastatochromogenes	n/a	NA	Schöller et al. 2002
Prokaryota	Streptomyces Griseus	n/a	NA	Schöller et al. 2002
Prokaryota	Streptomyces Hirsutus	n/a	NA	Schöller et al. 2002
Prokaryota	Streptomyces Hygroscopicus	n/a	NA	Schöller et al. 2002
Prokaryota	Streptomyces Murinus	n/a	NA	Schöller et al. 2002
Prokaryota	Streptomyces Olivaceus	n/a	NA	Schöller et al. 2002
Prokaryota	Streptomyces Thermoviolaceus	n/a	NA	Schöller et al. 2002
Prokaryota	Escherichia Coli	n/a	NA	Bunge et al. 2008
Prokaryota	Shigella Flexneri	n/a	NA	Bunge et al. 2008
Eukaryota	Candida Tropicalis	n/a	NA	Bunge et al. 2008
Eukaryota	Tuber Simonea	n/a	Ayme Truffe of Grignan, 26230 France	March et al. 2006
Eukaryota	Tuber Rufum	n/a	Ayme Truffe of Grignan, 26230 France	March et al. 2006
Eukaryota	Tuber Mesentericum	n/a	Ayme Truffe of Grignan, 26230 France	March et al. 2006
Eukaryota	Tuber Melanosporum	n/a	Ayme Truffe of Grignan, 26230 France	March et al. 2006
Eukaryota	Tuber Brumale	n/a	Ayme Truffe of Grignan, 26230 France	March et al. 2006
Eukaryota	Tuber Aestivum	n/a	Ayme Truffe of Grignan, 26230 France	March et al. 2006
Prokaryota	Azospirillum Brasilense	promotion of performance of Chlorella sorokiniana Shih	culture collection DSMZ 1843	Amavizca et al. 2017
Prokaryota	Saccharomonospora Rectivirgula	na	soil	Wilkins 1996
Prokaryota	Thermoactinomyces Vulgaris	na	soil	Wilkins 1996
Prokaryota	Ralstonia Solanacearum	na	na	Spraker et al. 2014
Eukaryota	Penicillium Commune	na	in dry-cured meat products, cheese	Sunesson et al. 1995
Eukaryota	Phialophora Fastigiata	na	na	Sunesson et al. 1995
Eukaryota	Penicillium Camemberti		NA	Larsen 1998
Eukaryota	Penicillium Caseifulvum		NA	Larsen 1998
Prokaryota	Bacillus Simplex	n/a	NA	Gu et al. 2007
Prokaryota	Bacillus Subtilis	n/a	NA	Gu et al. 2007
Prokaryota	Bacillus Weihenstephanensis	n/a	NA	Gu et al. 2007
Prokaryota	Microbacterium Oxydans	n/a	NA	Gu et al. 2007
Prokaryota	Stenotrophomonas Maltophilia	n/a	NA	Gu et al. 2007
Prokaryota	Streptomyces Lateritius	n/a	NA	Gu et al. 2007
Prokaryota	Serratia Marcescens	n/a	NA	Gu et al. 2007
Eukaryota	Tuber Aestivum	n/a	Fortywoodland of the Basilicata region	Mauriello et al. 2004
Eukaryota	Tuber Oligospermum	n/a	Fortywoodland of the Basilicata region	Mauriello et al. 2004
Prokaryota	Staphylococcus Sciuri	na	from the gut flora of pea aphid Acyrthosiphon pisum honeydew	Leroy et al. 2011
Eukaryota	Tuber Mesentericum	None	None	March et al. 2006
Eukaryota	Saccharomyces Cerevisiae	NA	NA	Ge et al. 2021
Prokaryota	Staphylococcus Equorum	NA	NA	Toral et al. 2021
Prokaryota	Bacillus Atrophaeus	NA	NA	Toral et al. 2021
Prokaryota	Peribacillus Sp.	NA	NA	Toral et al. 2021
Prokaryota	Pseudomonas Segetis	NA	NA	Toral et al. 2021
Prokaryota	Bacillus Velezensis	NA	NA	Toral et al. 2021
Prokaryota	Psychrobacillus Vulpis	NA	NA	Toral et al. 2021
Prokaryota	Bacillus Subtilis	NA	NA	Lee et al. 2023
Eukaryota	Phytophthora Cactorum	N/A	Phytophthora cactorum	Loulier et al. 2020
Eukaryota	Phytophthora Plurivora	N/A	Phytophthora plurivora	Loulier et al. 2020
	Lentinula Edodes			Geng et al. 2024
	Bacillus Thuringiensis			Koilybayeva et al. 2023
	Bacillus Toyonensis			Koilybayeva et al. 2023
	Bacillus Acidiproducens			Koilybayeva et al. 2023
	Bacillus Cereus			Koilybayeva et al. 2023

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Eukaryota	Aspergillus Fumigatus	BHI	GC-MS	no
Prokaryota	Pseudomonas Aeruginosa	LB	MCC-IMS	no
Prokaryota	Pseudomonas Aeruginosa	TSB	SESI-MS	no
Prokaryota	Staphylococcus Aureus	TSB	SESI-MS	no
Prokaryota	Burkholderia Cepacia	BHI	SIFT-MS	no
Prokaryota	Burkholderia Cepacia	MHB	SIFT-MS	no
Prokaryota	Burkholderia Cepacia	NB	SIFT-MS	no
Prokaryota	Enterococcus Faecalis	TYE	SIFT-MS	no
Prokaryota	Escherichia Coli	human blood	SIFT-MS	no
Prokaryota	Escherichia Coli	TYE	SIFT-MS	no
Prokaryota	Neisseria Meningitidis	human blood	SIFT-MS	no
Prokaryota	Pseudomonas Aeruginosa	human blood	SIFT-MS	no
Prokaryota	Pseudomonas Aeruginosa	MHB	SIFT-MS	no
Prokaryota	Pseudomonas Aeruginosa	BHI	SIFT-MS	no
Prokaryota	Pseudomonas Aeruginosa	NB	SIFT-MS	no
Prokaryota	Staphylococcus Aureus	human blood	SIFT-MS	no
Prokaryota	Staphylococcus Aureus	NB	SIFT-MS	no
Prokaryota	Staphylococcus Aureus	MHB	SIFT-MS	no
Prokaryota	Staphylococcus Aureus	BHI	SIFT-MS	no
Prokaryota	Stenotrophomonas Maltophilia	BHI	SIFT-MS	no
Prokaryota	Stenotrophomonas Maltophilia	NB	SIFT-MS	no
Prokaryota	Stenotrophomonas Maltophilia	MHB	SIFT-MS	no
Prokaryota	Streptococcus Pneumoniae	human blood	SIFT-MS	no
Prokaryota	Mycobacterium Bovis	HEYM	NTD/GC-MS	no
Prokaryota	Escherichia Coli	NB	TD/GC-MS	no
Prokaryota	Klebsiella Pneumoniae	NB	TD/GC-MS	no
Prokaryota	Pseudomonas Aeruginosa	NB	TD/GC-MS	no
Prokaryota	Staphylococcus Aureus	NB	TD/GC-MS	no
Prokaryota	Escherichia Coli	LB	SPME/GC-MS	no
Prokaryota	Pseudomonas Aeruginosa	LB-Lennox	SPME/GC-MS	no
Prokaryota	Staphylococcus Aureus	Mueller–Hinton	TD/GC-MS	no
Prokaryota	Streptococcus Pneumoniae	Tryptic soya	TD/GC-MS	no
Prokaryota	Escherichia Coli	Neidhardt minimal salt medium	TD/GC-MS and MCC-IMS	no
Prokaryota	Enterobacter Cloacae	Levine EMB agar (LEA) (Fluka Analytical, UK)	GC-MS	no
Prokaryota	Pseudomonas Aeruginosa	Levine EMB agar (LEA) (Fluka Analytical, UK)	GC-MS	no
Eukaryota	Fusarium Oxysporum	Liquid onion extract medium (LOM)	SPME, GC-MS	yes
Eukaryota	Fusarium Proliferatum	Liquid onion extract medium (LOM)	SPME, GC-MS	yes
Prokaryota	Bacillus Sp.	LB agar	SPME-GC-MS	no
Prokaryota	Pseudomonas Sp.	DYGS media	HS-SPME/GC-MS	no
Prokaryota	Pseudomonas Sp.	LB media, ANGLE media	HS-SPME/GC-MS	no
Prokaryota	Paenibacillus Polymyxa	LB media, TSA media, Landy media	HS-SPME/GC-MS	no
Prokaryota	Paenibacillus Polymyxa	LB media, TSA media	HS-SPME/GC-MS	no
Eukaryota	Candida Albicans	YGC media	HS-SPME/GC-GC-ToFMS	no
Eukaryota	Candida Glabrata	YGC media	HS-SPME/GC-GC-ToFMS	no
Eukaryota	Candida Tropicalis	YGC media	HS-SPME/GC-GC-ToFMS	no
Prokaryota	Bacillus Subtilis	nutrient agar	HS-SPME/GC-MS	no
Prokaryota	Bacillus Atrophaeus	nutrient agar	HS-SPME/GC-MS	no
Prokaryota	Bacillus Amyloliquefaciens	nutrient agar	HS-SPME/GC-MS	no
Prokaryota	Bacillus Velezensis	nutrient agar	HS-SPME/GC-MS	no
Prokaryota	Bacillus Licheniformis	nutrient agar	HS-SPME/GC-MS	no
Prokaryota	Streptococcus Pyogenes	TS agar/blood agar	HS-SPME/GC-MS	no
Prokaryota	Pseudomonas Aeruginosa	TS agar/blood agar	HS-SPME/GC-MS	no
Prokaryota	Staphylococcus Aureus	TS agar/blood agar	HS-SPME/GC-MS	no
Eukaryota	Mortierella Alpina/globalpina	PD agar	PTR-ToF-MS	no
Eukaryota	Mortierella Angusta	PD agar	PTR-ToF-MS	no
Eukaryota	Mortierella Bainieri	PD agar	PTR-ToF-MS	no
Eukaryota	Linnemannia Exigua	PD agar	PTR-ToF-MS	no
Eukaryota	Linnemannia Gamsii	PD agar	PTR-ToF-MS	no
Eukaryota	Mortierella Gemmifera	PD agar	PTR-ToF-MS	no
Eukaryota	Podila Horticola	PD agar	PTR-ToF-MS	no
Eukaryota	Podila Humilis/verticilata	PD agar	PTR-ToF-MS	no
Eukaryota	Linnemannia Hyalina	PD agar	PTR-ToF-MS	no
Eukaryota	Entomortierella Parvispora	PD agar	PTR-ToF-MS	no
Eukaryota	Mortierella Pseudozygospora	PD agar	PTR-ToF-MS	no
Eukaryota	Mortierella Solitaria	PD agar	PTR-ToF-MS	no
Eukaryota	Mortierella Zonata	PD agar	PTR-ToF-MS	no
Prokaryota	Staphylococcus Epidermidis	LB media	HS-SPME/GC×GC-TOFMS	no
Eukaryota	Trichoderma Viride	Malt extract agar	Headspace volatiles collected with colomn/TD-GC-MS	yes
Prokaryota	Serratia Sp.	n/a	n/a	no
Eukaryota	Saccharomyces Cerevisiae	n/a	n/a	no
Eukaryota	Tuber Aestivum	n/a	Headspace solid-phase microextraction (HS-SPME) combined with GC-MS	no
Eukaryota	Tuber Melanosporum	n/a	Headspace solid-phase microextraction (HS-SPME) combined with GC-MS	no
Eukaryota	Trichoderma Viride	Malt extract/Low medium	GC/MS	no
Eukaryota	Trichoderma Pseudokoningii	Malt extract/Low medium	GC/MS	no
Prokaryota	Bacillus Megaterium	King's B Agar	SPME-GC/MS	no
Eukaryota	Phomopsis Sp.	PDA medium	SPME-GC/MS	yes
Prokaryota	Bacillus Amyloliquefaciens	Tryptic soy agar	SPME coupled with GC-MS	no
Prokaryota	Bacillus Subtilis	Tryptic soy agar	SPME coupled with GC-MS	no
Prokaryota	Paenibacillus Polymyxa	Tryptic soy agar	SPME coupled with GC-MS	no
Eukaryota	Trichoderma Sp.	n/a	n/a	no
Eukaryota	Ceratocystis Sp.	n/a	n/a	no
Eukaryota	Thielaviopsis Basicola	n/a	n/a	no
Prokaryota	Streptomyces Albidoflavus	n/a	n/a	no
Prokaryota	Streptomyces Sp.	n/a	n/a	no
Prokaryota	Streptomyces Rishiriensis	n/a	n/a	no
Prokaryota	Streptomyces Albus	n/a	n/a	no
Prokaryota	Streptomyces Antibioticus	n/a	n/a	no
Prokaryota	Streptomyces Aureofaciens	n/a	n/a	no
Prokaryota	Streptomyces Coelicolor	n/a	n/a	no
Prokaryota	Streptomyces Diastatochromogenes	n/a	n/a	no
Prokaryota	Streptomyces Griseus	n/a	n/a	no
Prokaryota	Streptomyces Hirsutus	n/a	n/a	no
Prokaryota	Streptomyces Hygroscopicus	n/a	n/a	no
Prokaryota	Streptomyces Murinus	n/a	n/a	no
Prokaryota	Streptomyces Olivaceus	n/a	n/a	no
Prokaryota	Streptomyces Thermoviolaceus	n/a	n/a	no
Prokaryota	Escherichia Coli	n/a	n/a	no
Prokaryota	Shigella Flexneri	n/a	n/a	no
Eukaryota	Candida Tropicalis	n/a	n/a	no
Eukaryota	Tuber Simonea	n/a	Pressure balanced head-space sampling and GC/TOF-MS	no
Eukaryota	Tuber Rufum	n/a	Pressure balanced head-space sampling and GC/TOF-MS	no
Eukaryota	Tuber Mesentericum	n/a	Pressure balanced head-space sampling and GC/TOF-MS	no
Eukaryota	Tuber Melanosporum	n/a	Pressure balanced head-space sampling and GC/TOF-MS	no
Eukaryota	Tuber Brumale	n/a	Pressure balanced head-space sampling and GC/TOF-MS	no
Eukaryota	Tuber Aestivum	n/a	Pressure balanced head-space sampling and GC/TOF-MS	no
Prokaryota	Streptomyces Diastatochromogenes	Emmerson's yeast starch agar	Headspace trapping, GC-FID/GC-MS	no
Prokaryota	Azospirillum Brasilense	TSA	SPME-GC	no
Prokaryota	Saccharomonospora Rectivirgula	Nutrient agar CM3	GC/MS	no
Prokaryota	Thermoactinomyces Vulgaris	Nutrient agar CM3	GC/MS	no
Prokaryota	Ralstonia Solanacearum	Casamino Acid Peptone Glucose agar	SPME-GC/MS	no
Eukaryota	Penicillium Commune	DG18	GC/MS	no
Eukaryota	Phialophora Fastigiata	DG18	GC/MS	no
Eukaryota	Penicillium Camemberti			no
Eukaryota	Penicillium Caseifulvum			no
Prokaryota	Bacillus Simplex	n/a	n/a	no
Prokaryota	Bacillus Subtilis	n/a	n/a	no
Prokaryota	Bacillus Weihenstephanensis	n/a	n/a	no
Prokaryota	Microbacterium Oxydans	n/a	n/a	no
Prokaryota	Stenotrophomonas Maltophilia	n/a	n/a	no
Prokaryota	Streptomyces Lateritius	n/a	n/a	no
Prokaryota	Serratia Marcescens	n/a	n/a	no
Eukaryota	Tuber Aestivum	n/a	microextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)	no
Eukaryota	Tuber Oligospermum	n/a	microextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)	no
Prokaryota	Staphylococcus Sciuri	863 liquid medium	SPME-GC/MS	no
Eukaryota	Tuber Mesentericum	None	Pressure balanced head-space sampling and GC/TOF-MS	no
Eukaryota	Saccharomyces Cerevisiae	grape juice	LC-15C HPLC	no
Prokaryota	Staphylococcus Equorum	MOLP	HS-SPME-GC/MS	no
Prokaryota	Staphylococcus Equorum	Schaeffer’s growth (SG) medium	HS-SPME-GC/MS	no
Prokaryota	Staphylococcus Equorum	tryptic soy agar (TSA, Panreac Applichem) medium	HS-SPME-GC/MS	no
Prokaryota	Bacillus Atrophaeus	MOLP	HS-SPME-GC/MS	no
Prokaryota	Bacillus Atrophaeus	Schaeffer’s growth (SG) medium	HS-SPME-GC/MS	no
Prokaryota	Bacillus Atrophaeus	tryptic soy agar (TSA, Panreac Applichem) medium	HS-SPME-GC/MS	no
Prokaryota	Peribacillus Sp.	MOLP	HS-SPME-GC/MS	no
Prokaryota	Peribacillus Sp.	Schaeffer’s growth (SG) medium	HS-SPME-GC/MS	no
Prokaryota	Peribacillus Sp.	tryptic soy agar (TSA, Panreac Applichem) medium	HS-SPME-GC/MS	no
Prokaryota	Pseudomonas Segetis	MOLP	HS-SPME-GC/MS	no
Prokaryota	Pseudomonas Segetis	Schaeffer’s growth (SG) medium	HS-SPME-GC/MS	no
Prokaryota	Pseudomonas Segetis	tryptic soy agar (TSA, Panreac Applichem) medium	HS-SPME-GC/MS	no
Prokaryota	Bacillus Velezensis	MOLP	HS-SPME-GC/MS	no
Prokaryota	Bacillus Velezensis	Schaeffer’s growth (SG) medium	HS-SPME-GC/MS	no
Prokaryota	Bacillus Velezensis	tryptic soy agar (TSA, Panreac Applichem) medium	HS-SPME-GC/MS	no
Prokaryota	Psychrobacillus Vulpis	MOLP	HS-SPME-GC/MS	no
Prokaryota	Psychrobacillus Vulpis	Schaeffer’s growth (SG) medium	HS-SPME-GC/MS	no
Prokaryota	Psychrobacillus Vulpis	tryptic soy agar (TSA, Panreac Applichem) medium	HS-SPME-GC/MS	no
Prokaryota	Bacillus Subtilis	Tryptone soy broth (TSB)	HPLC	no
Eukaryota	Phytophthora Cactorum	Potato Dextrose Agar	SPME/GC-MS/MS	standard
Eukaryota	Phytophthora Plurivora	Potato Dextrose Agar	SPME/GC-MS/MS	standard
	Lentinula Edodes	Jiuqu (traditional wheat Qu)	GC-IMS	no
	Bacillus Thuringiensis	bacteriological agar (BA, 15 g/L), gelatin peptone (GP, 5 g/L), and meat extract (ME, 3 g/L)	GC–MS	no
	Bacillus Toyonensis	bacteriological agar (BA, 15 g/L), gelatin peptone (GP, 5 g/L), and meat extract (ME, 3 g/L)	GC–MS	no
	Bacillus Acidiproducens	bacteriological agar (BA, 15 g/L), gelatin peptone (GP, 5 g/L), and meat extract (ME, 3 g/L)	GC–MS	no
	Bacillus Cereus	bacteriological agar (BA, 15 g/L), gelatin peptone (GP, 5 g/L), and meat extract (ME, 3 g/L)	GC–MS	no

Butane-2,3-dione

Mass-Spectra

Compound Details

Synonymous names

2,3-butanedione

diacetyl

biacetyl

Butane-2,3-dione

431-03-8

dimethylglyoxal

Butanedione

dimethyl diketone

2,3-diketobutane

Dimethyl glyoxal

2,3-Butadione

2,3-dioxobutane

butadione

Glyoxal, dimethyl-

2,3-butandione

Diacetyl (natural)

FEMA No. 2370

Butan-2,3-dione

CCRIS 827

HSDB 297

NSC 8750

MFCD00008756

UN2346

2,3-Butanedione-13C2

AI3-03313

K324J5K4HM

DTXSID6021583

CHEBI:16583

NSC-8750

2.3-butanedione

EINECS 207-069-8

BRN 0605398

UNII-K324J5K4HM

butane 2

butane-2

Biacetyl; BDM

2,3 butandione

Buta-2,3-dione

DIACETYL [FHFI]

DIACETYL [HSDB]

DIACETYL [FCC]

Butanedione [UN2346] [Flammable liquid]

DIACETYL [MI]

Lopac-D-3634

Butanedione [UN2346]

2,3-Butanedione, 97%

Lopac0_000387

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

Diacetyl, natural, >=95%

WLN: 1VV1

(CH3CO)2

CHEMBL365809

DTXCID701583

SGCUT00113

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

BDBM22725

NSC8750

HMS3261M15

to_000005

Tox21_201218

Tox21_500387

LMFA12000012

2,3-Butanedione, analytical standard

AKOS000118816

Diacetyl 1000 microg/mL in Methanol

CCG-204481

LP00387

MCULE-5742661187

SDCCGSBI-0050374.P002

NCGC00015336-01

NCGC00015336-02

NCGC00015336-03

NCGC00015336-04

NCGC00015336-05

NCGC00015336-06

NCGC00015336-07

NCGC00090746-01

NCGC00090746-02

NCGC00090746-03

NCGC00258770-01

NCGC00261072-01

CAS-431-03-8

DB-003226

B0682

Butanedione [UN2346] [Flammable liquid]

EU-0100387

NS00003558

EN300-19494

C00741

D 3634

W18292

A826155

Q408916

SR-01000075811

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

SR-01000075811-1

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

F0001-1188

BUO

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

-1.3

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

alcohols ketones

CHEBI-ID

16583

Supernatural-ID

SN0313939

mVOC Specific Details

Boiling Point

Degree	Reference
87.5 °C peer reviewed

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

Massbank-Links

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP006940

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP008878

Species emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Prokaryota	Klebsiella Pneumoniae	NA	NA	Rees et al. 2016a
Prokaryota	Pseudomonas Aeruginosa	NA	NA	Bean et al. 2012
Prokaryota	Streptococcus Pneumoniae	NA	NA	Mellors et al. 2018
Prokaryota	Haemophilus Influenzae	NA	NA	Filipiak et al. 2012
Prokaryota	Staphylococcus Aureus	NA	NA	Filipiak et al. 2012
Prokaryota	Streptococcus Pneumoniae	NA	NA	Filipiak et al. 2012
Prokaryota	Erwinia Amylovora		NA	Cellini et al. 2018
Prokaryota	Klebsiella Pneumoniae		NA	Rees et al. 2017
Eukaryota	Fusarium Oxysporum		onion	Wang et al. 2018
Eukaryota	Fusarium Proliferatum		onion	Wang et al. 2018
Prokaryota	Bacillus Amyloliquefaciens		Leibnitz Institute DSMZ-German Collection of Microorganisms and Cell Cultures GmbH	Mülner et al. 2020
Prokaryota	Bacillus Velezensis		NA	Mülner et al. 2020
Prokaryota	Bacillus Licheniformis		Leibnitz Institute DSMZ-German Collection of Microorganisms and Cell Cultures GmbH	Mülner et al. 2020
Eukaryota	Fusarium Oxysporum		NA	Moisan et al. 2021
Prokaryota	Bacillus Velezensis	inhibite the growth of Botrytis cinerea VG1, Monilinia fructicola VG 104, Monilinia laxa VG 105, Penicillium digitatum VG 20, Penicillium expansum CECT 20140, Penicillium italicum VG 102	NA	Calvo et al. 2020
Prokaryota	Bacillus Velezensis	inhibite the growth of Botrytis cinerea VG1, Monilinia fructicola VG 104, Monilinia laxa VG 105, Penicillium digitatum VG 20, Penicillium expansum CECT 20140, Penicillium italicum VG 111	NA	Calvo et al. 2020
Prokaryota	Streptococcus Pyogenes		National Collection of Type Cultures	Slade et al. 2022
Prokaryota	Staphylococcus Aureus		National Collections of Industrial Food and Marine Bacteria, American Type Culture Collection, Southmead Hospital	Slade et al. 2022
Eukaryota	Tuber Magnatum		collected from natural truffle orchards in Istria (Croatia) during one truffle season (October 2018–January 2019)	Niimi et al. 2021
Eukaryota	Tuber Magnatum		collected from natural truffle orchards in Baranya (Hungary) during one truffle season (October 2018–January 2019)	Niimi et al. 2021
Eukaryota	Tuber Magnatum		collected from natural truffle orchards in Somogy (Hungary) during one truffle season (October 2018–January 2019)	Niimi et al. 2021
Eukaryota	Tuber Magnatum		collected from natural truffle orchards in Abruzzo (Italy) during one truffle season (October 2018–January 2019)	Niimi et al. 2021
Eukaryota	Tuber Magnatum		collected from natural truffle orchards in Kalubara (Serbia) during one truffle season (October 2018–January 2019)	Niimi et al. 2021
Eukaryota	Tuber Magnatum		collected from natural truffle orchards in Srem (Serbia) during one truffle season (October 2018–January 2019)	Niimi et al. 2021
Prokaryota	Staphylococcus Aureus		American Type Culture Collection	Jenkins and Bean 2020
Prokaryota	Staphylococcus Epidermidis		American Type Culture Collection	Jenkins and Bean 2020
Eukaryota	Malassezia Restricta		Fungal Biodiversity Center (WesterdijkInstitute, Utrecht, The Netherlands)	Rios-Navarro et al. 2023
Eukaryota	Malassezia Sympodialis		Fungal Biodiversity Center (WesterdijkInstitute, Utrecht, The Netherlands)	Rios-Navarro et al. 2023
Prokaryota	Staphylococcus Epidermidis		DSMZ	Verhulst et al. 2010
Prokaryota	Streptococcus Uberis	n/a	NA	Hettinga et al. 2008
Prokaryota	Streptococcus Dysgalactiae	n/a	NA	Hettinga et al. 2008
Prokaryota	Coagulase-negative Staphylococci	n/a	NA	Hettinga et al. 2008
Prokaryota	Escherichia Coli		National collection of type cultures (NCTC) UK	Tait et al. 2014
Prokaryota	Staphylococcus Aureus		National collection of type cultures (NCTC) UK	Tait et al. 2014
Eukaryota	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
Eukaryota	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
Prokaryota	Bacillus Amyloliquefaciens	n/a	NA	Lee et al. 2012
Prokaryota	Bacillus Subtilis	n/a	NA	Lee et al. 2012
Prokaryota	Paenibacillus Polymyxa	n/a	NA	Lee et al. 2012
Prokaryota	Staphylococcus Aureus	n/a	NA	Hettinga et al. 2008
Prokaryota	Escherichia Coli	n/a	NA	Hettinga et al. 2008
Prokaryota	Staphylococcus Sciuri	na	from the gut flora of pea aphid Acyrthosiphon pisum honeydew	Leroy et al. 2011
Prokaryota	Bacillus Amyloliquefaciens	na	na	Asari et al. 2016
Prokaryota	Lactobacillus Rhamnosus	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	NA	Pogačić et al. 2016
Prokaryota	Lactobacillus Rhamnosus	na	na	Pogačić et al. 2016
Eukaryota	Tuber Borchii	Aroma active compound in Tuber melanosporum and Tuber aestivum syn Tuber uncinatum	na	Splivallo and Ebeler 2015
Prokaryota	Staphylococcus Sp.	n/a	NA	Schulz and Dickschat 2007
Prokaryota	Paenibacillus Polymyxa		collection TU Graz	Rybakova et al. 2017
Prokaryota	Lentilactobacillus Buchneri	NA	NA	Squara et al. 2022
Prokaryota	Bacillus Atrophaeus	NA	NA	Toral et al. 2021
Prokaryota	Peribacillus Sp.	NA	NA	Toral et al. 2021
Prokaryota	Bacillus Velezensis	NA	NA	Toral et al. 2021
	Bacillus Thuringiensis			Koilybayeva et al. 2023
	Bacillus Toyonensis			Koilybayeva et al. 2023
	Bacillus Safensis			Koilybayeva et al. 2023
	Saccharomyces Cerevisiae			Peng et al. 2023
	Staphylococcus Aureus			Wang et al. 2023

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Prokaryota	Klebsiella Pneumoniae	human blood	SPME/GCxGC-MS	no
Prokaryota	Pseudomonas Aeruginosa	lysogeny broth	SPME/GCxGC-MS	no
Prokaryota	Streptococcus Pneumoniae	Modified Lacks Media	SPME/GCxGC-MS	no
Prokaryota	Haemophilus Influenzae	Tryptic soya supp. factors X&V	TD/GC-MS	no
Prokaryota	Staphylococcus Aureus	tryptic soy broth	TD/GC-MS	no
Prokaryota	Streptococcus Pneumoniae	Tryptic soya	TD/GC-MS	no
Prokaryota	Erwinia Amylovora	Luria-Bertani (LB)	PTR-MS / SPME / GC-MS	no
Prokaryota	Klebsiella Pneumoniae	LB	SPME / GCxGC-TOFMS	no
Eukaryota	Fusarium Oxysporum	Liquid onion extract medium (LOM)	SPME, GC-MS	yes
Eukaryota	Fusarium Proliferatum	Liquid onion extract medium (LOM)	SPME, GC-MS	yes
Prokaryota	Bacillus Amyloliquefaciens	nutrient agar	HS-SPME/GC-MS	no
Prokaryota	Bacillus Velezensis	nutrient agar	HS-SPME/GC-MS	no
Prokaryota	Bacillus Licheniformis	nutrient agar	HS-SPME/GC-MS	no
Eukaryota	Fusarium Oxysporum	1/5th PDA medium	GC-MS	no
Prokaryota	Bacillus Velezensis	MOLP media	SPME/GC-MS	yes
Prokaryota	Streptococcus Pyogenes	TS agar/blood agar	HS-SPME/GC-MS	no
Prokaryota	Staphylococcus Aureus	TS agar/blood agar	HS-SPME/GC-MS	no
Eukaryota	Tuber Magnatum		GC-MS-O	no
Prokaryota	Staphylococcus Aureus	BHI media, TSB media	HS-SPME/GC×GC-TOFMS	no
Prokaryota	Staphylococcus Epidermidis	LB media	HS-SPME/GC×GC-TOFMS	no
Eukaryota	Malassezia Restricta	modified Dixon agar	HS-SPME/GC-MS	no
Eukaryota	Malassezia Sympodialis	modified Dixon agar	HS-SPME/GC-MS	no
Prokaryota	Staphylococcus Epidermidis	CLSA, charcoal, GC-MS		no
Prokaryota	Streptococcus Uberis	Milk	HS-SPME/GC-MS	no
Prokaryota	Streptococcus Dysgalactiae	Milk	HS-SPME/GC-MS	no
Prokaryota	Coagulase-negative Staphylococci	Milk	HS-SPME/GC-MS	no
Prokaryota	Escherichia Coli	milk samples	GC-MS(BPX-5)	no
Prokaryota	Staphylococcus Aureus	milk samples	GC-MS(BPX-5)	no
Eukaryota	Tuber Aestivum	n/a	Gas chromatography-olfactometry (GC-O)	no
Eukaryota	Tuber Melanosporum	n/a	Gas chromatography-olfactometry (GC-O)	no
Prokaryota	Bacillus Amyloliquefaciens	Tryptic soy agar	SPME coupled with GC-MS	no
Prokaryota	Bacillus Subtilis	Tryptic soy agar	SPME coupled with GC-MS	no
Prokaryota	Paenibacillus Polymyxa	Tryptic soy agar	SPME coupled with GC-MS	no
Prokaryota	Staphylococcus Aureus	Milk	HS-SPME/GC-MS	no
Prokaryota	Escherichia Coli	Milk	HS-SPME/GC-MS	no
Prokaryota	Staphylococcus Sciuri	864 liquid medium	SPME-GC/MS	no
Prokaryota	Bacillus Amyloliquefaciens	M9A	GC/MS	no
Prokaryota	Lactobacillus Rhamnosus	Man Rogosa Sharpe broth (MRS)	Tenax-trap/GC-MS	no
Prokaryota	Lactobacillus Rhamnosus	curd-based broth medium	GC/MS	yes
Eukaryota	Tuber Borchii	na	SPME-GC/MS/O); GC-R	yes
Prokaryota	Staphylococcus Sp.	n/a	n/a	no
Prokaryota	Paenibacillus Polymyxa		GC-MS / SPME	no
Prokaryota	Lentilactobacillus Buchneri	maize silage	HS-SPME coupled with GC-TOF MS	no
Prokaryota	Bacillus Atrophaeus	MOLP	HS-SPME-GC/MS	no
Prokaryota	Bacillus Atrophaeus	Schaeffer’s growth (SG) medium	HS-SPME-GC/MS	no
Prokaryota	Bacillus Atrophaeus	tryptic soy agar (TSA, Panreac Applichem) medium	HS-SPME-GC/MS	no
Prokaryota	Peribacillus Sp.	MOLP	HS-SPME-GC/MS	no
Prokaryota	Peribacillus Sp.	Schaeffer’s growth (SG) medium	HS-SPME-GC/MS	no
Prokaryota	Bacillus Velezensis	MOLP	HS-SPME-GC/MS	no
Prokaryota	Bacillus Velezensis	Schaeffer’s growth (SG) medium	HS-SPME-GC/MS	no
Prokaryota	Bacillus Velezensis	tryptic soy agar (TSA, Panreac Applichem) medium	HS-SPME-GC/MS	no
	Bacillus Thuringiensis	bacteriological agar (BA, 15 g/L), gelatin peptone (GP, 5 g/L), and meat extract (ME, 3 g/L)	GC–MS	no
	Bacillus Toyonensis	bacteriological agar (BA, 15 g/L), gelatin peptone (GP, 5 g/L), and meat extract (ME, 3 g/L)	GC–MS	no
	Bacillus Safensis	bacteriological agar (BA, 15 g/L), gelatin peptone (GP, 5 g/L), and meat extract (ME, 3 g/L)	GC–MS	no
	Saccharomyces Cerevisiae	sea buckthorn juice	HS-SPME-GC–MS/UHPLC–MS	no
	Staphylococcus Aureus	raw Shiyang chicken	HS-GC-IMS/HS-SPME-GC-MS	no

2-oxopropanal

Compound Details

Synonymous names

methylglyoxal

2-Oxopropanal

pyruvaldehyde

pyruvic aldehyde

78-98-8

acetylformaldehyde

Acetylformyl

Propanal, 2-oxo-

2-Ketopropionaldehyde

METHYL GLYOXAL

Propanedione

Propanolone

2-Oxopropionaldehyde

Pyroracemic aldehyde

Glyoxal, methyl

alpha-Ketopropionaldehyde

1-Ketopropionaldehyde

Propionaldehyde, 2-keto

Propionaldehyde, 2-oxo-

1,2-Propanedione

FEMA No. 2969

alpha-Ketopropionic aldehyde

2-oxo-Propionaldehyde

pyruvicaldehyde

CH3COCHO

CCRIS 1741

methyl-glyoxal

2-oxo-propanal

.alpha.-Ketopropionaldehyde

acetyl formaldehyde

NSC 79019

NSC 626580

CHEBI:17158

2-oxopropanal, 40% in water

DTXSID0021628

MFCD00006960

NSC-79019

NSC626580

722KLD7415

NSC-626580

Pyruvoyl Group

Acetalformaldehyde

oxopropanal

Pyruvaldehyde (35% w/w aqueous)

51252-84-7

EINECS 201-164-8

NSC 337790

BRN 0906750

Ethanol Ketone

UNII-722KLD7415

HSDB 7510

Ketopropionaldehyde

Pyruvaldehyde (8CI)

2-keto Propionaldehyde

METHYLGLYOXAL [MI]

Epitope ID:143620

WLN: VHV1

EC 201-164-8

METHYLGLYOXAL [IARC]

PYRUVALDEHYDE [FHFI]

4-01-00-03631 (Beilstein Handbook Reference)

Propanal, 2-oxo- (9CI)

Pyruvic aldehyde Methylglyoxal

METHYL GLYOXAL [HSDB]

Pyruvaldehyde, 40% in water

METHYLGLYOXAL [WHO-DD]

CHEMBL170721

DTXCID101628

GTPL6303

NSC79019

STR03080

2-oxopropanal;2-hydroxyprop-2-enal

Tox21_303931

NSC133492

NSC133493

Pyruvaldehyde, 35% aqueous solution

Pyruvaldehyde, 40% aqueous solution

AKOS000119318

AB00820

DB03587

HY-W020014

NSC-133492

NSC-133493

NSC-337790

CAS-78-98-8

Pyruvaldehyde (35per cent w/w aqueous)

NCGC00356972-01

BP-20618

CS-0031856

NS00005494

EN300-21293

C00546

A839545

Q903881

194597AC-5BFC-42EA-B6C8-DA2E5FAA13AF

J-510228

F0001-2060

Z104495190

Microorganism:

Yes

IUPAC name

2-oxopropanal

SMILES

CC(=O)C=O

Inchi

InChI=1S/C3H4O2/c1-3(5)2-4/h2H,1H3

Formula

C₃H₄O₂

PubChem ID

880

Molweight

72.06

LogP

-0.4

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

ketones aldehydes

CHEBI-ID

17158

Supernatural-ID

SN0006489

mVOC Specific Details

Boiling Point

Degree	Reference
72 °C peer reviewed

Volatilization

The Henry's Law constant for methyl glyoxal is 2.70X10-7 atm-cu m/mole(1). This Henry's Law constant indicates that methyl glyoxal is expected to be essentially nonvolatile from water surfaces(2). Methyl glyoxal's Henry's Law constant indicates that volatilization from moist soil surfaces may not occur(SRC). Methyl glyoxal is expected to volatilize from dry soil surfaces(SRC) based upon an estimated vapor pressure of 27 mm Hg(SRC), determined from a fragment constant method(3).

Soil Adsorption

Using a structure estimation method based on molecular connectivity indices(1), the Koc of methyl glyoxal can be estimated to be 1(SRC). According to a classification scheme(2), this estimated Koc value suggests that methyl glyoxal is expected to have very high mobility in soil.

Vapor Pressure

Pressure	Reference
26.7

Massbank-Links

Massbank Spectrum MSBNK-EPA-ENTACT_AGILENT000394

Massbank Spectrum MSBNK-EPA-ENTACT_AGILENT000395

Massbank Spectrum MSBNK-EPA-ENTACT_AGILENT000396

Massbank Spectrum MSBNK-RIKEN_ReSpect-PS056001

Species emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
	Meyerozyma Guilliermondii			Xiong et al. 2023

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
	Meyerozyma Guilliermondii	YEPD, 10 g/L yeast extrac, 20 g/L peptone, 20 g dextrose	GC-MS and GC-IMS	no

2-oxo-3-phenylpropanoic Acid

Compound Details

Synonymous names

phenylpyruvic acid

156-06-9

2-Oxo-3-phenylpropanoic acid

3-Phenylpyruvic acid

phenylpyruvate

Pyruvic acid, phenyl-

beta-Phenylpyruvic acid

Phenyl pyruvic acid

Benzenepropanoic acid, alpha-oxo-

Phenylpyroracemic acid

3-Phenyl-2-oxopropanoic acid

2-OXO-3-PHENYLPROPIONIC ACID

keto-phenylpyruvic acid

3-phenyl-2-oxopropanoate

alpha-ketohydrocinnamic acid

Benzenepropanoic acid, .alpha.-oxo-

2-oxo-3-phenyl-propanoic acid

CHEBI:30851

MFCD00002589

.beta.-Phenylpyruvic acid

2-oxo-3-phenyl-propionic acid

DTXSID1042281

X7CO62M413

b-phenylpyruvic acid

PPY

alpha-Keto-DL-phenylalanine

2-Oxo-3-phenylpropanic acid

UNII-X7CO62M413

b-Phenylpyruvate

Phenylpyroracemate

4kif

beta-Phenylpyruvate

phenyl-pyruvic acid

EINECS 205-847-1

a-hydroxycinnamic acid

Phenylbrenztraubensaeure

3-Phenyl-pyruvic acid

alpha-Ketohydrocinnamate

starbld0007879

a-Oxobenzenepropanoic Acid

Phenylpyruvic acid, 98%

SCHEMBL43235

alpha-oxo-benzenepropanoic acid

ALPHA-KETO-PHENYLALANINE

a-Oxobenzenepropanoic acid, 9CI

CHEMBL1162488

DTXCID9022281

FEMA NO. 3892

FEMA 3892

PHENYLPYRUVIC ACID [WHO-DD]

Tox21_301362

BDBM50167651

s6131

AKOS000161798

3-PHENYL-2-OXO PROPIONIC ACID

CS-W013246

DB03884

HY-W012530

MCULE-9935480822

Phenylpyruvic acid, analytical standard

.ALPHA.-OXOBENZENEPROPANOIC ACID

NCGC00255726-01

CAS-156-06-9

SY040637

2-Hydroxy-3-phenyl-2-propenoic acid, 9CI

AC-116009

DB-043302

DB-315591

Phenylpyruvic acid, purum, >=98.0% (T)

2-OXO-3-PHENYLPROPIONIC ACID [FHFI]

NS00003384

P0154

EN300-49247

C00166

D91915

1R-0191

A883597

Q425030

SR-01000580517

Q-201562

SR-01000580517-1

7D5F143E-52E8-4FBB-87F1-0D4F96B4CA60

Z285151774

Microorganism:

Yes

IUPAC name

2-oxo-3-phenylpropanoic acid

SMILES

C1=CC=C(C=C1)CC(=O)C(=O)O

Inchi

InChI=1S/C9H8O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,11,12)

Formula

C₉H₈O₃

PubChem ID

997

Molweight

164.16

LogP

1.3

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

acids benzenoids carboxylic acids ketones aromatic compounds organic acids

CHEBI-ID

30851

Supernatural-ID

SN0035060

mVOC Specific Details

MS-Links

MS-MS Spectrum 330 - Quattro_QQQ 40V Positive delivery=Flow_Injection analyzer=Triple_Quad

MS-MS Spectrum 178841

MS-MS Spectrum 181163

MS-MS Spectrum 181162

MS-MS Spectrum 329 - Quattro_QQQ 25V Positive delivery=Flow_Injection analyzer=Triple_Quad

MS-MS Spectrum 181161

MS-MS Spectrum 178839

MS-MS Spectrum 328 - Quattro_QQQ 10V Positive delivery=Flow_Injection analyzer=Triple_Quad

MS-MS Spectrum 178840

Massbank-Links

Massbank Spectrum MSBNK-Kazusa-KZ000083

Massbank Spectrum MSBNK-RIKEN_ReSpect-PS038801

Massbank Spectrum MSBNK-RIKEN_ReSpect-PS038807

Massbank Spectrum MSBNK-RIKEN_ReSpect-PS038808

Massbank Spectrum MSBNK-RIKEN-PR010214

Species emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Prokaryota	Lactococcus Sp.	n/a	NA	Schulz and Dickschat 2007
Prokaryota	Lactobacillus Plantarum	n/a	NA	Schulz and Dickschat 2007
Eukaryota	Bjerkandera Adusta	n/a	NA	Schulz and Dickschat 2007

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Prokaryota	Lactococcus Sp.	n/a	n/a	no
Prokaryota	Lactobacillus Plantarum	n/a	n/a	no
Eukaryota	Bjerkandera Adusta	n/a	n/a	no

1,7,7-trimethylbicyclo[2.2.1]heptan-2-one

Mass-Spectra

Compound Details

Synonymous names

camphor

76-22-2

2-Camphanone

DL-Camphor

2-Bornanone

(+/-)-Camphor

1,7,7-Trimethylbicyclo[2.2.1]heptan-2-one

Bornan-2-one

(+)-Camphor

Alphanon

Kampfer

21368-68-3

Formosa camphor

Laurel camphor

Matricaria camphor

Camphor, synthetic

Bornane, 2-oxo-

1,7,7-Trimethylnorcamphor

464-48-2

Japan camphor

2-Camphonone

Huile de camphre

2-Kamfanon

l-(-)-Camphor

2-Keto-1,7,7-trimethylnorcamphane

1,7,7-Trimethylbicyclo[2.2.1]-2-heptanone

D-(+)-Camphor

Norcamphor, 1,7,7-trimethyl-

DTXSID5030955

CHEBI:36773

4,7,7-trimethylbicyclo[2.2.1]heptan-3-one

DL-Bornan-2-one

Bicyclo[2.2.1]heptan-2-one, 1,7,7-trimethyl-

Caswell No. 155

SYNTHETIC CAMPHOR

DTXCID3010955

1,7,7-Trimethylbicyclo(2.2.1)-2-heptanone

1,7,7-Trimethylbicyclo(2.2.1)heptan-2-one

Zang Qi

HSDB 37

(-)-Alcanfor

MFCD00074738

( inverted exclamation markA)-Camphor

Camphor, (1R,4R)-(+)-

Camphor, (+/-)-

EINECS 200-945-0

EINECS 244-350-4

UNII-5TJD82A1ET

EPA Pesticide Chemical Code 015602

BRN 1907611

BRN 3196099

AI3-18783

(1RS,4RS)-1,7,7-trimethylbicyclo(2.2.1)heptan-2-one

Formosa

Bicyclo[2.2.1]heptan-2-one, 1,7,7-trimethyl-, (.+/-.)-

Camphor (USP)

EC 200-945-0

0-07-00-00135 (Beilstein Handbook Reference)

4-07-00-00213 (Beilstein Handbook Reference)

Bicyclo[2.2.1]heptan-2-one, 1,7,7-trimethyl-, (1R)-

racemic camphor

NSC26351

DisperseYellow3

MFCD00064149

Camphor, natural

DL-2-Bornanone

8008-51-3

()-Camphor

Heet (Salt/Mix)

Sarna (Salt/Mix)

(?)-Camphor

dl-Camphor (JP17)

(.+/-.)-Camphor

SCHEMBL16068

Camphor, (.+/-.)-

MLS001055495

CHEMBL15768

DivK1c_000724

GTPL2422

HMS502E06

KBio1_000724

Bicyclo[2.2.1]heptan-2-one, 1,7,7-trimethyl-, (1S)-

NINDS_000724

HMS2268A06

HMS3885J06

HY-N0808

Tox21_200237

BBL012963

s3851

s4516

STK803534

AKOS000118728

AKOS022060577

AC-5284

CCG-266237

CCG-266238

DB14156

LMPR0102120001

MCULE-2476865084

UN 2717

CAS-76-22-2

IDI1_000724

USEPA/OPP Pesticide Code: 015602

NCGC00090681-05

NCGC00090730-01

NCGC00090730-02

NCGC00090730-05

NCGC00257791-01

1ST40229

AC-15523

SMR000386909

SY035827

VS-03622

(1R,4R)-1,7,7-trimethylnorbornan-2-one

DB-051377

DB-056037

DB-070734

C1251

CS-0009813

NS00003762

4,7,7-trimethyl-3-bicyclo[2.2.1]heptanone

EN300-19186

1,7,7-trimethyl-bicyclo[2.2.1]heptan-6-one

C00809

C18369

D00098

E75814

1,7,7-Trimethyl-bicyclo[2.2.1]heptan-2-one

A838646

Q181559

Q-200784

W-109539

W-110530

(+/-)-1,7,7-trimethyl-bicyclo[2,2,1]heptane-2-one

F0001-0763

Z104473074

Microorganism:

Yes

IUPAC name

1,7,7-trimethylbicyclo[2.2.1]heptan-2-one

SMILES

CC1(C2CCC1(C(=O)C2)C)C

Inchi

InChI=1S/C10H16O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7H,4-6H2,1-3H3

Formula

C₁₀H₁₆O

PubChem ID

2537

Molweight

152.23

LogP

2.2

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

ketones terpenoids

CHEBI-ID

15396

Supernatural-ID

SN0074465

mVOC Specific Details

Boiling Point

Degree	Reference
209 °C peer reviewed

Volatilization

The Henry's Law constant for camphor is estimated as 8.3X10-5 atm-cu m/mole(SRC) derived from its vapor pressure, 0.65 mm Hg(1), and water solubility, 1.570X10+3 mg/L(2). This Henry's Law constant indicates that camphor is expected to volatilize from water surfaces(3). Based on this Henry's Law constant, the volatilization half-life from a model river (1 m deep, flowing 1 m/sec, wind velocity of 3 m/sec)(3) is estimated as 17 hours(SRC). The volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec)(3) is estimated as 9 days(SRC). Camphor's estimated Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). Camphor is expected to volatilize from dry soil surfaces(SRC) based upon its vapor pressure(1).
Literature: (1) Jones AH; J Chem Eng Data 5: 196-200 (1960) (2) Yalkowky SH et al; Handbook of Aqueous Solubility Data. 2nd ed., Boca Raton, FL: CRC Press, p. 721 (2010) (3) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990)

Soil Adsorption

Using a structure estimation method based on molecular connectivity indices(1), the Koc of camphor can be estimated to be 117(SRC). According to a classification scheme(2), this estimated Koc value suggests that camphor is expected to have high mobility in soil.
Literature: (1) US EPA; Estimation Program Interface (EPI) Suite. Ver. 4.11. Nov, 2012. Available from, as of May 21, 2014: http://www.epa.gov/oppt/exposure/pubs/episuitedl.htm (2) Swann RL et al; Res Rev 85: 17-28 (1983)

Vapor Pressure

Pressure	Reference
0.65 mm Hg at 25 deg C	Jones AH; J Chem Eng Data 5: 196-200 (1960)

Massbank-Links

Massbank Spectrum MSBNK-Athens_Univ-AU504301

Massbank Spectrum MSBNK-Athens_Univ-AU504302

Massbank Spectrum MSBNK-Athens_Univ-AU504303

Massbank Spectrum MSBNK-Athens_Univ-AU504304

Massbank Spectrum MSBNK-Athens_Univ-AU504305

Massbank Spectrum MSBNK-EPA-ENTACT_AGILENT002376

Massbank Spectrum MSBNK-EPA-ENTACT_AGILENT002377

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP000910

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP006603

Massbank Spectrum MSBNK-Washington_State_Univ-BML80867

Species emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Prokaryota	Streptomyces Albus	n/a	NA	Schulz and Dickschat 2007
Prokaryota	Cytophaga-Flavobacterium-Bacteroides	n/a	NA	Dickschat et al. 2005_3
Eukaryota	Tuber Magnatum	n/a	Italian geographical areas (Emilia Romagna, Border region area between Emilia Romagna and Marche)	Gioacchini et al. 2008
Eukaryota	Ganoderma Lucidum	na	saprophytic on deciduous trees	Campos Ziegenbein et al. 2006
Eukaryota	Fomitopsis Pinicola	na	Germany	Rösecke et al. 2000
Eukaryota	Antrodia Cinnamomea	na	na	Lu et al. 2014

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Prokaryota	Streptomyces Albus	n/a	n/a	no
Prokaryota	Cytophaga-Flavobacterium-Bacteroides	n/a	n/a	no
Eukaryota	Tuber Magnatum	n/a	microextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)	no
Eukaryota	Ganoderma Lucidum	na	GC/MS	no
Eukaryota	Fomitopsis Pinicola	na	GC/MS	no
Eukaryota	Antrodia Cinnamomea	PDA	GC/MS	yes

Diphenylmethanone

Mass-Spectra

Compound Details

Synonymous names

BENZOPHENONE

119-61-9

diphenylmethanone

Diphenyl ketone

Methanone, diphenyl-

Benzoylbenzene

Phenyl ketone

Ketone, diphenyl

alpha-Oxoditane

Benzene, benzoyl-

alpha-Oxodiphenylmethane

Diphenylketone

diphenyl-methanone

Kayacure bp

.alpha.-Oxoditane

Adjutan 6016

FEMA No. 2134

.alpha.-Oxodiphenylmethane

Diphenyl-methanon

1dzp

NSC 8077

DTXSID0021961

MFCD00003076

CHEMBL90039

701M4TTV9O

Diphenylmethanone (Benzophenone)

CHEBI:41308

NSC-8077

NCGC00090787-05

DTXCID101961

Caswell No. 081G

CAS-119-61-9

CCRIS 629

HSDB 6809

WLN: RVR

EINECS 204-337-6

EPA Pesticide Chemical Code 000315

BENZOPHENONE (8CI)

phenylketone

UNII-701M4TTV9O

Benzopheneone

Benzophenon

benzophenone-

benzoyl-benzene

a-Oxoditane

AI3-00754

meta-benzophenone

alpha -oxoditane

FEMA 2134

di(phenyl)methanone

a-Oxodiphenylmethane

METHANONE, DIPHENYL- (9CI)

Ph2CO

SPEEDCURE BP

DAROCUR BP

Diphenylmethanone, 9CI

alpha -oxodiphenylmethane

Dimenhydrinate Impurity J

BENZOPHENONE [MI]

BENZOPHENONE [FCC]

UPCMLD-DP071

BENZOPHENONE [FHFI]

BENZOPHENONE [HSDB]

BENZOPHENONE [IARC]

BENZOPHENONE [INCI]

EC 204-337-6

BIDD:PXR0008

SCHEMBL17745

MLS001055400

ADK STAB 1413

BENZOPHENONE [USP-RS]

BENZOPHENONE [WHO-DD]

BIDD:ER0022

Benzophenone (diphenyl-ketone)

99.5%,purified by sublimation

Benzophenone (Diphenylmethanone)

UPCMLD-DP071:001

BDBM22726

Benzophenone, analytical standard

DIPHENHYDRAMINE IMPURITY E

AMY7704

NSC8077

HMS2268A24

BENZOPHENONE [USP IMPURITY]

Benzophenone, >=99%, FCC, FG

HY-Y0546

Tox21_113465

Tox21_202425

Tox21_300058

Benzophenone, ReagentPlus(R), 99%

s4438

STL363250

Benzophenone, for synthesis, 98.0%

AKOS000119029

Tox21_113465_1

BENZOPHENONE (DIPHENYL-KETONE)

DB01878

MCULE-7496069620

Benzophenone, purum, >=99.0% (GC)

Benzophenone, ReagentPlus(R), >=99%

NCGC00090787-01

NCGC00090787-03

NCGC00090787-04

NCGC00090787-06

NCGC00090787-07

NCGC00090787-08

NCGC00254183-01

NCGC00259974-01

BP-21212

SMR000112143

PHENYTOIN IMPURITY A [EP IMPURITY]

Benzophenone, SAJ first grade, >=99.0%

DB-061602

B0083

CS-0015323

NS00010632

Benzophenone, purified by sublimation, >=99%

Benzophenone, Vetec(TM) reagent grade, 98%

EN300-19181

C06354

D72506

DIMENHYDRINATE IMPURITY J [EP IMPURITY]

PHENYTOIN SODIUM IMPURITY A [EP IMPURITY]

Q409482

Melting point standard 47-49C, analytical standard

Q-200691

PHENYTOIN IMPURITY BENZOPHENONE [USP IMPURITY]

F0001-0309

Z104473064

Benzophenone, European Pharmacopoeia (EP) Reference Standard

DIPHENHYDRAMINE HYDROCHLORIDE IMPURITY E [EP IMPURITY]

Mettler-Toledo Calibration substance ME 18870, Benzophenone

PHENYTOIN SODIUM IMPURITY BENZOPHENONE [USP IMPURITY]

Benzophenone, United States Pharmacopeia (USP) Reference Standard

HYDROCODONE HYDROGEN TARTRATE 2.5-HYDRATE IMPURITY H [EP IMPURITY]

Benzophenone, Pharmaceutical Secondary Standard; Certified Reference Material

InChI=1/C13H10O/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10

Mettler-Toledo Calibration substance ME 18870, Benzophenone, for the calibration of the thermosystem 900, traceable to primary standards (LGC)

Microorganism:

Yes

IUPAC name

diphenylmethanone

SMILES

C1=CC=C(C=C1)C(=O)C2=CC=CC=C2

Inchi

InChI=1S/C13H10O/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H

Formula

C₁₃H₁₀O

PubChem ID

3102

Molweight

182.22

LogP

3.4

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

benzenoids ketones aromatic compounds

CHEBI-ID

41308

Supernatural-ID

SN0336828

mVOC Specific Details

Boiling Point

Degree	Reference
305.9 °C peer reviewed

Volatilization

The Henry's Law constant for benzophenone is estimated as 1.9X10-6 atm-cu m/mole(SRC) derived from its vapor pressure, 1.93X10-3 mm Hg(1), and water solubility, 137 mg/L(2). This Henry's Law constant indicates that benzophenone is expected to volatilize from water surfaces(3). Based on this Henry's Law constant, the volatilization half-life from a model river (1 m deep, flowing 1 m/sec, wind velocity of 3 m/sec)(3) is estimated as 15 hours(SRC). The volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec)(3) is estimated as 110 days(SRC). Benzophenone's estimated Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). Benzophenone is not expected to volatilize from dry soil surfaces(SRC) based upon its vapor pressure(1).
Literature: (1) Yaws CL; Chemical Properties Handbook: Physical, Thermodynamic, Environmental, Transport, Safety, and Health Related Properties for Organic and Inorganic Chemicals. New York, NY: McGraw-Hill p.117 (1999) (2) Yalkowsky SH et al; Handbook of Aqueous Solubility Data. 2nd ed. Boca Raton, FL: CRC Press, p. 939 (2010) (3) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990)

Soil Adsorption

The Kd for benzophenone was measured to be 2.71 on a red earth soil from Australia with an organic matter content of 1.09%(1), corresponding to a Koc of about 430(SRC). The average Koc value from three soils was measured to be 517(2). According to a classification scheme(3), these Koc values suggest that benzophenone is expected to have moderate to low mobility in soil. Benzophenone was detected (concentration below 0.500 ug/L) in both the treated effluent applied at the top of a 2.4 m long, 32.5 cm diameter soil column and in the drainage collected from the bottom of the column after 23 days(4).
Literature: (1) Briggs GG; J Agric Food Chem 29: 1050-9 (1981) (2) Southworth GR, Keller JL; Water Air Soil Poll 28: 239-48 (1986) (3) Swann RL et al; Res Rev 85: 17-28 (1983) (4) Cordy GE et al; Ground Water Monit Remed 24: 58-69 (2004)

Vapor Pressure

Pressure	Reference
1.93X10-3 mm Hg at 25 deg C (est)	Yaws CL; Chemical Properties Handbook: Physical, Thermodynamic, Environmental, Transport, Safety, and Health Related Properties for Organic and Inorganic Chemicals. New York: McGraw-Hill p.117 (1999)

MS-Links

MS-MS Spectrum 148792

MS-MS Spectrum 86488

MS-MS Spectrum 148793

MS-MS Spectrum 148791

MS-MS Spectrum 86489

MS-MS Spectrum 86487

1D-NMR-Links

1D NMR Spectrum 2179 - JEOL 90 MHz 1H NMR

1D NMR Spectrum 2868 - NEVA 15.09 MHz 13C NMR

Massbank-Links

Massbank Spectrum MSBNK-BAFG-CSL2311094917

Massbank Spectrum MSBNK-BAFG-CSL2311094918

Massbank Spectrum MSBNK-BAFG-CSL2311094919

Massbank Spectrum MSBNK-BAFG-CSL2311094920

Massbank Spectrum MSBNK-BAFG-CSL2311094921

Massbank Spectrum MSBNK-BAFG-CSL2311094922

Massbank Spectrum MSBNK-BAFG-CSL2311094923

Massbank Spectrum MSBNK-BAFG-CSL2311094924

Massbank Spectrum MSBNK-BAFG-CSL2311094925

Massbank Spectrum MSBNK-BAFG-CSL2311094926

Massbank Spectrum MSBNK-BAFG-CSL2311094927

Massbank Spectrum MSBNK-BAFG-CSL2311094928

Massbank Spectrum MSBNK-BAFG-CSL2311094929

Massbank Spectrum MSBNK-BAFG-CSL2311094930

Massbank Spectrum MSBNK-BAFG-CSL2311094931

Massbank Spectrum MSBNK-BAFG-CSL2311094932

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP001010

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP003414

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP003533

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP003592

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP007151

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP008354

Massbank Spectrum MSBNK-UFZ-UA001501

Massbank Spectrum MSBNK-UFZ-UA001503

Species emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Prokaryota	Escherichia Coli		NA	Karami et al. 2017
Prokaryota	Streptomyces Sp.	n/a	NA	Dickschat et al. 2005_2
Prokaryota	Salinispora Tropica	na	marine sediment	Groenhagen et al. 2016
Eukaryota	Zygosaccharomyces Rouxii	NA	NA	Pei et al. 2022
Prokaryota	Bacillus Subtilis	NA	NA	Lee et al. 2023

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Prokaryota	Escherichia Coli	Mueller Hinton broth (MB), tryptic soy broth (TSB)	SPME, DVB/CAR/PDMS, GC-MS	no
Prokaryota	Streptomyces Sp.	n/a	n/a	no
Prokaryota	Salinispora Tropica	seawater-based A1	GC/MS	no
Eukaryota	Zygosaccharomyces Rouxii	YPD medium	GC-MS	no
Prokaryota	Bacillus Subtilis	Tryptone soy broth (TSB)	HPLC	no

3,5,5-trimethylcyclohex-2-en-1-one

Mass-Spectra

Compound Details

Synonymous names

ISOPHORONE

78-59-1

Isoacetophorone

3,5,5-Trimethylcyclohex-2-en-1-one

Isoforone

Isooctopherone

Isoforon

Izoforon

3,5,5-Trimethyl-2-cyclohexen-1-one

3,5,5-Trimethylcyclohex-2-enone

2-Cyclohexen-1-one, 3,5,5-trimethyl-

Isophoron

alpha-Isophorone

.alpha.-Isophoron

1,1,3-Trimethyl-3-cyclohexene-5-one

3,5,5-Trimethyl-2-cyclohexenone

.alpha.-Isophorone

NCI-C55618

3,5,5-Trimethyl-2-cyclohexen-1-on

FEMA No. 3553

3,5,5-Trimetil-2-cicloesen-1-one

Isophorone, 97%

NSC 403657

3,5,5-Trimethyl-2-cyclohexene-1-one

2BR99VR6WA

DTXSID8020759

CHEBI:34800

NSC4881

3,5,5-Trimethylcyclohexen-2-one-1

3,3,5-Trimethyl-2-cyclohexen-1-one

NSC-403657

Izoforon [Polish]

DTXCID40759

3,5-Trimethyl-2-cyclohexenone

Isoforone [Italian]

Caswell No. 506

3,5-Trimetil-2-cicloesen-1-one

3,5-Trimethyl-2-cyclohexen-1-one

1,3-Trimethyl-3-cyclohexene-5-one

3,5-Trimethyl-2-cyclohexene-1-one

WLN: L6V BUTJ C1 D1 D1

2-Cyclohexen-1-one,5,5-trimethyl-

CAS-78-59-1

CCRIS 1353

HSDB 619

ISOPHORONE, REAG

EINECS 201-126-0

3,5-Trimethyl-2-cyclohexen-1-on (GERMAN, DUTCH)

UNII-2BR99VR6WA

EPA Pesticide Chemical Code 047401

BRN 1280721

3,5,5-Trimethylcyclohexenone

a-Isophorone

AI3-00046

3,5,5-Trimethylcyclohexen one

alpha -isophoron

alpha -isophorone

3,5,5-Trimetil-2-cicloesen-1-one [Italian]

ISOACETOPHORON

nchem.180-comp3

3,5,5-Trimethyl-2-cyclohexen-1-on [German, Dutch]

1,5,5-Trimethyl-1-cyclohexen-3-one

ISOPHORONE [MI]

ISOPHORONE [FHFI]

ISOPHORONE [HSDB]

EC 201-126-0

SCHEMBL22522

Isophorone, >=97%, FG

4-07-00-00165 (Beilstein Handbook Reference)

BIDD:ER0627

Isophorone, analytical standard

CHEMBL1882894

FEMA 3553

3,5,5-trimethyl-cyclohex-2-enone

HY-Y0932

NSC-4881

Tox21_202312

Tox21_300050

BBL027346

MFCD00001584

NSC403657

s2998

STK801792

AKOS000120392

AKOS025243269

3,5,5-trimethylcyclohex-2-ene-1-one

3,5,5-trimethylcyclohexa-2-en-1-one

MCULE-5564101474

3,3,5-trimethyl-cyclohex-5-en-1-one

3,5,5-trimethyl-cyclohex-2-en-1-one

1,1, 3-Trimethyl-3-cyclohexene-5-one

1,3,3-TRIMETHYLCYLOHEXEN-5-ONE

3,5, 5-Trimethyl-2-cyclohexene-1-one

NCGC00164006-01

NCGC00164006-02

NCGC00164006-03

NCGC00254115-01

NCGC00259861-01

3,3,5-trimethyl-cyclohex-5 -en-1-one

AC-10580

VS-08530

1,5,5-TRIMETHYL-3-OXOCYCLOHEXENE

Isophorone, Vetec(TM) reagent grade, 97%

CS-0015924

I0151

NS00005755

EN300-20384

D72515

A839454

Q415519

W-104274

F0001-2053

Z104477948

InChI=1/C9H14O/c1-7-4-8(10)6-9(2,3)5-7/h4H,5-6H2,1-3H

Microorganism:

Yes

IUPAC name

3,5,5-trimethylcyclohex-2-en-1-one

SMILES

CC1=CC(=O)CC(C1)(C)C

Inchi

InChI=1S/C9H14O/c1-7-4-8(10)6-9(2,3)5-7/h4H,5-6H2,1-3H3

Formula

C₉H₁₄O

PubChem ID

6544

Molweight

138.21

LogP

1.6

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

alkenes ketones

CHEBI-ID

34800

Supernatural-ID

SN0127424

mVOC Specific Details

Boiling Point

Degree	Reference
215.32 °C peer reviewed

Volatilization

The Henry's Law constant for isophorone is estimated as 6.6X10-6 atm-cu m/mole(SRC) derived from its vapor pressure, 0.438 mm Hg(1), and water solubility, 12,000 mg/l(2). Based on this Henry's Law constant, the volatilization half-life from a model river (1 m deep, flowing 1 m/sec, wind velocity of 3 m/sec)(3) is estimated as 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)(3) is estimated as 52 days(SRC). Isophorone's estimated Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). Isophorone is not expected to volatilize from dry soil surfaces(SRC) based upon its vapor pressure(1).
Literature: (1) Daubert TE, Danner RP; Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, DC: Taylor and Francis (1989) (2) Parrish CF; Kirk-Othmer Encycl Chem Tech 3rd; NY, NY: Wiley-Intrsci 21: 377-401 (1983) (3) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990)

Soil Adsorption

The Koc of isophorone is estimated as 200(SRC), using a log Kow of 1.7(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that isophorone is expected to have moderate mobility in soil.
Literature: (1) Veith GD et al; pp. 116-29 in Aquatic Toxicology. Easton JG et al, eds. Amer Soc Test Mat ASTM STP 707 (1980) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 4-9 (1990) (3) Swann RL et al; Res Rev 85: 17-28 (1983)

Vapor Pressure

Pressure	Reference
0.438 mm Hg @ 25 deg C	Daubert, T.E., R.P. Danner. Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, D.C.: Taylor and Francis, 1989.

MS-Links

Massbank-Links

Massbank Spectrum MSBNK-Athens_Univ-AU250701

Massbank Spectrum MSBNK-Athens_Univ-AU250706

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP000946

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP006059

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP006123

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP006953

Massbank Spectrum MSBNK-NaToxAq-NA000036

Massbank Spectrum MSBNK-NaToxAq-NA000037

Massbank Spectrum MSBNK-NaToxAq-NA000038

Massbank Spectrum MSBNK-NaToxAq-NA000039

Massbank Spectrum MSBNK-NaToxAq-NA000040

Massbank Spectrum MSBNK-NaToxAq-NA000041

Massbank Spectrum MSBNK-NaToxAq-NA000042

Massbank Spectrum MSBNK-NaToxAq-NA000043

Massbank Spectrum MSBNK-NaToxAq-NA000044

Massbank Spectrum MSBNK-NaToxAq-NA000045

Massbank Spectrum MSBNK-NaToxAq-NA000046

Massbank Spectrum MSBNK-NaToxAq-NA000047

Massbank Spectrum MSBNK-NaToxAq-NA000048

Massbank Spectrum MSBNK-NaToxAq-NA000049

Massbank Spectrum MSBNK-NaToxAq-NA000050

Massbank Spectrum MSBNK-NaToxAq-NA000051

Massbank Spectrum MSBNK-NaToxAq-NA000052

Massbank Spectrum MSBNK-NaToxAq-NA000053

Massbank Spectrum MSBNK-NaToxAq-NA000054

Massbank Spectrum MSBNK-NaToxAq-NA000055

Massbank Spectrum MSBNK-NaToxAq-NA000056

Massbank Spectrum MSBNK-NaToxAq-NA000057

Massbank Spectrum MSBNK-NaToxAq-NA000058

Massbank Spectrum MSBNK-NaToxAq-NA000059

Massbank Spectrum MSBNK-NaToxAq-NA000060

Massbank Spectrum MSBNK-NaToxAq-NA000061

Massbank Spectrum MSBNK-NaToxAq-NA000062

Massbank Spectrum MSBNK-NaToxAq-NA000063

Massbank Spectrum MSBNK-NaToxAq-NA000064

Massbank Spectrum MSBNK-NaToxAq-NA000065

Massbank Spectrum MSBNK-NaToxAq-NA002581

Massbank Spectrum MSBNK-NaToxAq-NA002582

Massbank Spectrum MSBNK-NaToxAq-NA002583

Massbank Spectrum MSBNK-NaToxAq-NA002584

Massbank Spectrum MSBNK-NaToxAq-NA002585

Massbank Spectrum MSBNK-NaToxAq-NA002969

Massbank Spectrum MSBNK-NaToxAq-NA002970

Massbank Spectrum MSBNK-NaToxAq-NA002971

Massbank Spectrum MSBNK-NaToxAq-NA002972

Massbank Spectrum MSBNK-NaToxAq-NA002973

Massbank Spectrum MSBNK-NaToxAq-NA003344

Massbank Spectrum MSBNK-NaToxAq-NA003345

Massbank Spectrum MSBNK-NaToxAq-NA003346

Massbank Spectrum MSBNK-NaToxAq-NA003347

Massbank Spectrum MSBNK-NaToxAq-NA003348

Massbank Spectrum MSBNK-NaToxAq-NA003714

Massbank Spectrum MSBNK-NaToxAq-NA003715

Massbank Spectrum MSBNK-NaToxAq-NA003716

Massbank Spectrum MSBNK-NaToxAq-NA003717

Massbank Spectrum MSBNK-NaToxAq-NA003718

Massbank Spectrum MSBNK-UFZ-WANA126801AD6CPH

Massbank Spectrum MSBNK-UFZ-WANA126803B085PH

Massbank Spectrum MSBNK-UFZ-WANA126805070APH

Massbank Spectrum MSBNK-UFZ-WANA126811C9CFPH

Massbank Spectrum MSBNK-UFZ-WANA126813D9F1PH

Massbank Spectrum MSBNK-UFZ-WANA1268155BE0PH

Massbank Spectrum MSBNK-UFZ-WANA1268213166PH

Massbank Spectrum MSBNK-UFZ-WANA1268237762PH

Massbank Spectrum MSBNK-UFZ-WANA126825AF82PH

Species emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Prokaryota	Oscillatoria Perornata	n/a	NA	Schulz and Dickschat 2007
	Lactobacillus Plantarum			Zhang et al. 2023

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Prokaryota	Oscillatoria Perornata	n/a	n/a	no
	Lactobacillus Plantarum	Habanero pepper	GC–IMS	no

Butan-2-one

Mass-Spectra

Compound Details

Synonymous names

2-Butanone

METHYL ETHYL KETONE

Butan-2-one

Butanone

78-93-3

Ethyl methyl ketone

Methylethyl ketone

Meetco

Methyl acetone

Methylethylketone

3-Butanone

Ethylmethylketon

ethylmethylketone

Aethylmethylketon

Butanone 2

Acetone, methyl-

Ethyl methyl cetone

Metiletilchetone

Metyloetyloketon

Ketone, ethyl methyl

MEK

ethylmethyl ketone

Metyl ethyl ketone

methylacetone

methyl(ethyl) ketone

Metiletilcetona

Oxobutane

RCRA waste number U159

Methylethylketon

Caswell No. 569

Ethylmethylcetone

2-butanon

FEMA No. 2170

HSDB 99

CCRIS 2051

UNII-6PT9KLV9IO

6PT9KLV9IO

2-Oxobutane

C2H5COCH3

methyl ethylketone

AI3-07540 (USDA)

EINECS 201-159-0

methyl ethyl cetone

EPA Pesticide Chemical Code 044103

ethyl(methyl) ketone

DTXSID3021516

CHEBI:28398

AI3-07540

MFCD00011648

2-Butanone, HPLC Grade

2-BUTANONE-D8

DTXCID801516

EC 201-159-0

Butanone 2 [French]

METHYL ETHYL KETONE (II)

METHYL ETHYL KETONE [II]

Ethylmethylketon [Dutch]

METHYL ETHYL KETONE (MART.)

METHYL ETHYL KETONE [MART.]

Metiletilcetona [Spanish]

Metyloetyloketon [Polish]

Aethylmethylketon [German]

Ethylmethylcetone [French]

Metiletilchetone [Italian]

2-Butanone, ACS reagent, >=99.0%

methyl-ethyl ketone

Ethyl methyl cetone [French]

Butanon, Ethylmethylketon, Methylethylketon, MEK

UN1193

methyl ethyl ketone (mek)

RCRA waste no. U159

n-butanone

2-butanal

ethyl methylketone

ethylmathyl ketone

methyl-ethylketone

methylethyl-ketone

butane-2-one

2 -butanone

2- butanone

butan-3-one

methyl etyl ketone

ethyl-methyl ketone

methyl-ethyl-ketone

Ethyl, methyl ketone

Ketone, methyl ethyl

Caswell No 569

2-Butanone, ACS grade

MEK [INCI]

2-BUTANONE [FCC]

2-BUTANONE [FHFI]

Pesticide Code: 044103

ghl.PD_Mitscher_leg0.417

CHEMBL15849

2-Butanone, analytical standard

2-Butanone, LR, >=99%

METHYL ETHYL KETONE [MI]

Methyl ethyl ketone, ACS reagent

METHYL ETHYL KETONE [HSDB]

2-Butanone, AR, >=99.5%

METHYL ETHYL KETONE [VANDF]

2-Butanone, technical grade, 99%

Tox21_200041

LMFA12000043

STL146562

2-Butanone, HPLC Grade, 99.5%

2-Butanone, natural, >=99%, FG

METHYL ETHYL KETONE [USP-RS]

AKOS000118991

2-Butanone, for HPLC, >=99.7%

MCULE-8276670748

UN 1193

2-Butanone, puriss., >=99% (GC)

2-Butanone, ReagentPlus(R), >=99%

CAS-78-93-3

2-Butanone, >=99.5%, FCC, FG

NCGC00090973-01

NCGC00090973-02

NCGC00257595-01

BP-30009

2-Butanone 100 microg/mL in Acetonitrile

Ethyl methyl ketone or methyl ethyl ketone

2-Butanone, SAJ first grade, >=99.0%

2-Butanone, JIS special grade, >=99.0%

E0140

NS00003885

C02845

2-Butanone, HPLC grade, for HPLC, >=99.5%

A839534

ETHYL METHYL KETONE (METHYL ETHYL KETONE)

Q372291

InChI=1/C4H8O/c1-3-4(2)5/h3H2,1-2H

2-Butanone, puriss., ACS reagent, reag. Ph. Eur., 99.5%

2-Butanone, 5000 mug/mL in methanol: water (9:1), analytical standard

2-Butanone, puriss. p.a., ACS reagent, reag. Ph. Eur., >=99.5% (GC)

Ethyl methyl ketone or methyl ethyl ketone [UN1193] [Flammable liquid]

Methyl ethyl ketone, United States Pharmacopeia (USP) Reference Standard

Methyl Ethyl Ketone, Pharmaceutical Secondary Standard; Certified Reference Material

Microorganism:

Yes

IUPAC name

butan-2-one

SMILES

CCC(=O)C

Inchi

InChI=1S/C4H8O/c1-3-4(2)5/h3H2,1-2H3

Formula

C₄H₈O

PubChem ID

6569

Molweight

72.11

LogP

0.3

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

ketones

CHEBI-ID

28398

Supernatural-ID

SN0481919

mVOC Specific Details

Boiling Point

Degree	Reference
79.59 °C peer reviewed

Volatilization

The Henry's Law constant for methyl ethyl ketone is 4.67X10-5 atm-cu m/mole(1). This Henry's Law constant indicates that methyl ethyl ketone 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 18 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 8.2 days(SRC). Methyl ethyl ketone's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). Methyl ethyl ketone is expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 90.6 mm Hg(3). The volatilization half-life of methyl ethyl ketone from silt and sandy loams was measured as 4.9 days(4).
Literature: (1) Ji C, Evans EM; Environ Toxicol Chem 26(2): 231-236 (2007) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (3) Alarie Y et al; Toxicol Appl Pharmacol 134: 92-99 (1995) (4) Anderson TA et al; J Environ Qual 20: 420-24 (1991)

Soil Adsorption

Measured Koc values of 29 and 34 were obtained for methyl ethyl ketone in a silt loam and sandy loam soil respectively(1). A measured Koc value of 3.55 has also been reported(2). According to a classification scheme(3), these Koc values suggest that methyl ethyl ketone is expected to have very high mobility in soil(SRC).
Literature: (1) Walton BT et al; J Environ Qual 21: 552-58 (1992) (2) ATSDR; Toxicological Profile for 2-Butanone. Atlanta, GA: Agency for Toxic Substances and Disease Registry, US Public Health Service (1992). Available from, as of Dec 8, 2014: http://www.atsdr.cdc.gov/toxprofiles/index.asp (3) Swann RL et al; Res Rev 85: 23 (1983)

Vapor Pressure

Pressure	Reference
90.6 mm Hg at 25 deg C	Alarie Y et al; Toxicol Appl Pharmacol 134: 92-99 (1995)

MS-Links

MS-MS Spectrum 4086 - EI-B (HITACHI RMU-7M) Positive

MS-MS Spectrum 19963

MS-MS Spectrum 694 - Quattro_QQQ 40V Positive delivery=Flow_Injection analyzer=Triple_Quad

MS-MS Spectrum 19962

MS-MS Spectrum 692 - Quattro_QQQ 10V Positive delivery=Flow_Injection analyzer=Triple_Quad

MS-MS Spectrum 4088 - EI-B (HITACHI M-80) Positive

MS-MS Spectrum 22254

MS-MS Spectrum 20703

MS-MS Spectrum 19961

MS-MS Spectrum 4087 - EI-B (HITACHI M-80B) Positive

MS-MS Spectrum 20702

MS-MS Spectrum 693 - Quattro_QQQ 25V Positive delivery=Flow_Injection analyzer=Triple_Quad

1D-NMR-Links

1D NMR Spectrum 2643 - JEOL 90 MHz 1H NMR

1D NMR Spectrum 1387 - Varian 500 MHz 1H NMR

1D NMR Spectrum 3330 - NEVA 15.09 MHz 13C NMR

Massbank-Links

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP001803

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP006442

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP008197

Massbank Spectrum MSBNK-RIKEN_ReSpect-PS103301

Species emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Prokaryota	Stenotrophomonas Rhizophila	NA	NA	Shestivska et al. 2015
Prokaryota	Stenotrophomonas Maltophilia	NA	NA	Shestivska et al. 2015
Prokaryota	Mycobacterium Bovis	NA	NA	Küntzel et al. 2018
Prokaryota	Escherichia Coli	NA	NA	Hewett et al. 2020
Prokaryota	Pseudomonas Aeruginosa	NA	NA	Bean et al. 2016
Prokaryota	Pseudomonas Aeruginosa	NA	NA	Bean et al. 2012
Prokaryota	Pseudomonas Aeruginosa	NA	NA	Davis et al. 2020
Prokaryota	Klebsiella Pneumoniae	NA	NA	Zechman et al. 1986
Prokaryota	Klebsiella Pneumoniae	NA	NA	Boots et al. 2014
Prokaryota	Pseudomonas Aeruginosa	NA	NA	Zechman et al. 1986
Prokaryota	Pseudomonas Aeruginosa	NA	NA	Boots et al. 2014
Prokaryota	Pseudomonas Aeruginosa	NA	NA	NA
Prokaryota	Pseudomonas Aeruginosa	NA	NA	Filipiak et al. 2012
Prokaryota	Staphylococcus Aureus	NA	NA	Zechman et al. 1986
Prokaryota	Streptococcus Pneumoniae	NA	NA	Filipiak et al. 2012
Prokaryota	Mycobacterium Bovis	NA	NA	McNerney et al. 2012
Prokaryota	Brevibacterium Epidermidis		NA	Timm et al. 2018
Prokaryota	Corynebacterium Xerosis		NA	Timm et al. 2018
Eukaryota	Fusarium Oxysporum		onion	Wang et al. 2018
Eukaryota	Fusarium Proliferatum		onion	Wang et al. 2018
Prokaryota	Bacillus Sp.	antifungal activity against Fusarium solani	Rhizosphere soil of avocado	Guevara-Avendaño et al. 2019
Prokaryota	Ignatzschineria Indica		pig (Sus scrofa domesticus) carcass	Cernosek et al. 2020
Prokaryota	Pseudomonas Fluorescens	0	Medicago spp. plant rhizospheres	Hernández-León et al. 2015
Prokaryota	Pseudomonas Sp.	antifungal activity against Thielaviopsis ethacetica mycelial growth	Brazilian Biorenewables National Laboratory – LNBR/CNPEM Microorganism Collection, Campinas, SP; isolatedfrom soil and roots of highly productive sugarcane-producing regions; Brazil	Freitas et al. 2022
Eukaryota	Candida Glabrata		ATCC 90030, American Type Culture Collection	Costa et al. 2020
Eukaryota	Candida Tropicalis		ATCC 750, American Type Culture Collection	Costa et al. 2020
Prokaryota	Staphylococcus Aureus		Leibnitz Institute DSMZ-German Collection of Microorganisms and Cell Cultures GmbH	Fitzgerald et al. 2020
Prokaryota	Escherichia Coli		Leibnitz Institute DSMZ-German Collection of Microorganisms and Cell Cultures GmbH	Fitzgerald et al. 2020
Prokaryota	Staphylococcus Epidermidis		strains were provided by Prof. O'Gara at NUI Galway	Fitzgerald et al. 2020
Prokaryota	Arthrobacter Ureafaciens	antifungal effect on the growth of Alternaria alternata, Corynespora cassiicola and Stemphylium lycopersici (pathogens of tomato plants)	leaves of tomato plants (Elpida F1, Enza Zaden) with symptoms of Gray leaf spot	López et al. 2021
Eukaryota	Chaetomium Indicum		NA	Moisan et al. 2021
Prokaryota	Streptococcus Pyogenes		National Collection of Type Cultures	Slade et al. 2022
Prokaryota	Staphylococcus Aureus		National Collections of Industrial Food and Marine Bacteria, American Type Culture Collection, Southmead Hospital	Slade et al. 2022
Prokaryota	Staphylococcus Aureus		American Type Culture Collection	Jenkins and Bean 2020
Prokaryota	Bacillus Cereus	promote fungal hypocrellin A production in Shiraia sp. S9	isolate and deposite at the China General Microbiological Culture Collection Center (CGMCC)	Xu et al. 2022
Eukaryota	Tuber Simonea	n/a	Ayme Truffe of Grignan, 26230 France	March et al. 2006
Eukaryota	Tuber Rufum	n/a	Ayme Truffe of Grignan, 26230 France	March et al. 2006
Eukaryota	Tuber Mesentericum	n/a	Ayme Truffe of Grignan, 26230 France	March et al. 2006
Eukaryota	Tuber Melanosporum	n/a	Ayme Truffe of Grignan, 26230 France	March et al. 2006
Eukaryota	Tuber Brumale	n/a	Ayme Truffe of Grignan, 26230 France	March et al. 2006
Eukaryota	Tuber Aestivum	n/a	Ayme Truffe of Grignan, 26230 France	March et al. 2006
Prokaryota	Salmonella Enterica	n/a	NA	Bunge et al. 2008
Eukaryota	Candida Tropicalis	n/a	NA	Bunge et al. 2008
Prokaryota	Serratia Sp.	n/a	NA	Bruce et al. 2004
Eukaryota	Saccharomyces Cerevisiae	n/a	NA	Bruce et al. 2004
Eukaryota	Tuber Uncinatum	n/a	France, Italy, Switzerland, the UK, Austria, Romania, and Hungary	Splivallo et al. 2012
Eukaryota	Muscodor Crispans	n/a	NA	Mitchell et al. 2010
Eukaryota	Phoma Sp.	n/a	NA	Strobel et al. 2011
Prokaryota	Bacillus Amyloliquefaciens	n/a	NA	Lee et al. 2012
Prokaryota	Bacillus Subtilis	n/a	NA	Lee et al. 2012
Prokaryota	Paenibacillus Polymyxa	n/a	NA	Lee et al. 2012
Eukaryota	Trichoderma Viride	n/a	NA	Wheatley et al. 1997
Eukaryota	Trichoderma Pseudokoningii	n/a	NA	Wheatley et al. 1997
Prokaryota	Escherichia Coli		National collection of type cultures (NCTC) UK	Tait et al. 2014
Prokaryota	Staphylococcus Aureus		milk of cows	Hettinga et al. 2008
Prokaryota	Streptococcus Uberis		milk of cows	Hettinga et al. 2008
Prokaryota	Streptococcus Dysgalactiae		milk of cows	Hettinga et al. 2008
Prokaryota	Coagulase-negative Staphylococci		milk of cows	Hettinga et al. 2008
Prokaryota	Lactobacillus Casei		fermented milk	Gallegos et al. 2017
Prokaryota	Lactobacillus Paracasei		Spanish strain collection CECT	Gallegos et al. 2017
Prokaryota	Lactobacillus Lactis		Spanish strain collection CECT	Gallegos et al. 2017
Prokaryota	Citrobacter Freundii		American Type Culture Collection	Robacker and Bartelt 1997
Prokaryota	Klebsiella Pneumoniae		American Type Culture Collection	Robacker and Bartelt 1997
Prokaryota	Saccharomonospora Rectivirgula	na	soil	Wilkins 1996
Prokaryota	Saccharomonospora Viridis	na	soil	Wilkins 1996
Prokaryota	Thermoactinomyces Vulgaris	na	soil	Wilkins 1996
Prokaryota	Thermomonospora Fusca	na	soil	Wilkins 1996
Prokaryota	Streptomyces Sp.	na	breathing zone of a waste collection worker	Wilkins 1996
Prokaryota	Lactobacillus Sakei	na	Sake starter	Pogačić et al. 2016
Prokaryota	Bacillus Cereus	na	na	Su et al. 2016
Prokaryota	Brevibacterium Epidermidis	na	na	Su et al. 2016
Prokaryota	Proteus Penneri	na	na	Su et al. 2016
Prokaryota	Proteus Vulgaris	na	na	Su et al. 2016
Prokaryota	Pseudochrobactrum Asaccharolyticum	na	na	Su et al. 2016
Eukaryota	Penicillium Commune	na	in dry-cured meat products, cheese	Sunesson et al. 1995
Eukaryota	Paecilomyces Variotii	na	compost, soils, food products	Sunesson et al. 1995
Eukaryota	Phialophora Fastigiata	na	na	Sunesson et al. 1995
Prokaryota	Wautersiella Falsenii	Nematicidal activity	cow dung	XU et al. 2015
Prokaryota	Arthrobacter Nicotianae	Nematicidal activity	cow dung	XU et al. 2015
Prokaryota	Achromobacter Xylosoxidans	Nematicidal activity	cow dung	XU et al. 2015
Prokaryota	Cyanobacteria Sp.	As part of a multicomponent odour it is also an attractant for the freshwater nematode Bursilla monhystera.	NA	Schulz and Dickschat 2007
Eukaryota	Tuber Mesentericum	n/a	Fortywoodland of the Basilicata region	Mauriello et al. 2004
Eukaryota	Tuber Aestivum	n/a	Fortywoodland of the Basilicata region	Mauriello et al. 2004
Eukaryota	Tuber Brumale	n/a	Fortywoodland of the Basilicata region	Mauriello et al. 2004
Eukaryota	Tuber Panniferum	n/a	Fortywoodland of the Basilicata region	Mauriello et al. 2004
Eukaryota	Tuber Melanosporum	n/a	Fortywoodland of the Basilicata region	Mauriello et al. 2004
Prokaryota	Pseudomonas Perolens	na	sterile fish muscle (Sebastes melanops)	Miller et al. 1973
Eukaryota	Tuber Mesentericum	None	None	March et al. 2006
Prokaryota	Serratia Sp.	NA	NA	Almeida et al. 2022
Prokaryota	Enterobacter Sp.	NA	NA	Almeida et al. 2022
Prokaryota	Escherichia Coli	NA	NA	Almeida et al. 2022
Prokaryota	Staphylococcus Equorum	NA	NA	Toral et al. 2021
Prokaryota	Bacillus Atrophaeus	NA	NA	Toral et al. 2021
Prokaryota	Peribacillus Sp.	NA	NA	Toral et al. 2021
Prokaryota	Pseudomonas Segetis	NA	NA	Toral et al. 2021
Prokaryota	Bacillus Velezensis	NA	NA	Toral et al. 2021
Prokaryota	Psychrobacillus Vulpis	NA	NA	Toral et al. 2021
Eukaryota	Phytophthora Cinnamomi	N/A	Phytophthora cinnamomi	Qiu R et al. 2014
	Lentinula Edodes			Geng et al. 2024
	Fusarium Graminearum			Ballot et al. 2023
	Microbacterium			Ballot et al. 2023
	Lactobacillus Plantarum			Zhang et al. 2023
	Citrobacter Freundii			Tallon et al. 2023
	Enterobacter Cloacae			Tallon et al. 2023
	Klebsiella Oxytoca			Tallon et al. 2023

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Prokaryota	Stenotrophomonas Rhizophila	MHB	SIFT-MS	no
Prokaryota	Stenotrophomonas Maltophilia	MHB	SIFT-MS	no
Prokaryota	Mycobacterium Bovis	HEYM	NTD/GC-MS	no
Prokaryota	Escherichia Coli	LB	SPME/GC-MS	no
Prokaryota	Pseudomonas Aeruginosa	LB-Lennox	SPME/GC-MS	no
Prokaryota	Pseudomonas Aeruginosa	lysogeny broth	SPME/GCxGC-MS	no
Prokaryota	Pseudomonas Aeruginosa	LB broth	SPME/GCxGC-MS	no
Prokaryota	Klebsiella Pneumoniae	TSB	TD/GC-MS	no
Prokaryota	Klebsiella Pneumoniae	Mueller–Hinton	TD/GC-MS	no
Prokaryota	Pseudomonas Aeruginosa	TSB	TD/GC-MS	no
Prokaryota	Pseudomonas Aeruginosa	Mueller–Hinton	TD/GC-MS	no
Prokaryota	Pseudomonas Aeruginosa	trypticase soy agar	TD/GC-MS	no
Prokaryota	Pseudomonas Aeruginosa	tryptic soy broth	TD/GC-MS	no
Prokaryota	Staphylococcus Aureus	TSB	TD/GC-MS	no
Prokaryota	Streptococcus Pneumoniae	Tryptic soya	TD/GC-MS	no
Prokaryota	Mycobacterium Bovis	LG + glycerol	TD/GC-MS and SIFT-MS	no
Prokaryota	Brevibacterium Epidermidis	TSA	SPME, GC-MS	no
Prokaryota	Corynebacterium Xerosis	TSA	SPME, GC-MS	no
Eukaryota	Fusarium Oxysporum	Liquid onion extract medium (LOM)	SPME, GC-MS	yes
Eukaryota	Fusarium Proliferatum	Liquid onion extract medium (LOM)	SPME, GC-MS	yes
Prokaryota	Bacillus Sp.	LB agar	SPME-GC-MS	no
Prokaryota	Ignatzschineria Indica	Nutrient Agar	SPME-GC-MS	yes
Prokaryota	Pseudomonas Fluorescens	Nutrient Agar	SPME-GC-MS	no
Prokaryota	Pseudomonas Sp.	LB media	HS-SPME/GC-MS	no
Eukaryota	Candida Glabrata	YGC media	HS-SPME/GC-GC-ToFMS	no
Eukaryota	Candida Tropicalis	YGC media	HS-SPME/GC-GC-ToFMS	no
Prokaryota	Staphylococcus Aureus	TSB media	HS-SPME/GC-MS	no
Prokaryota	Escherichia Coli	TSB media	HS-SPME/GC-MS	no
Prokaryota	Staphylococcus Epidermidis	TSB media	HS-SPME/GC-MS	no
Prokaryota	Arthrobacter Ureafaciens	TYB media	GC-MS	no
Eukaryota	Chaetomium Indicum	1/5th PDA medium	GC-MS	no
Prokaryota	Streptococcus Pyogenes	TS agar/blood agar	HS-SPME/GC-MS	no
Prokaryota	Staphylococcus Aureus	TS agar/blood agar	HS-SPME/GC-MS	no
Prokaryota	Staphylococcus Aureus	BHI media	HS-SPME/GC×GC-TOFMS	no
Prokaryota	Bacillus Cereus	LB agar	HS-SPME/GC-MS	no
Eukaryota	Tuber Simonea	n/a	Pressure balanced head-space sampling and GC/TOF-MS	no
Eukaryota	Tuber Rufum	n/a	Pressure balanced head-space sampling and GC/TOF-MS	no
Eukaryota	Tuber Mesentericum	n/a	Pressure balanced head-space sampling and GC/TOF-MS	no
Eukaryota	Tuber Melanosporum	n/a	Pressure balanced head-space sampling and GC/TOF-MS	no
Eukaryota	Tuber Brumale	n/a	Pressure balanced head-space sampling and GC/TOF-MS	no
Eukaryota	Tuber Aestivum	n/a	Pressure balanced head-space sampling and GC/TOF-MS	no
Prokaryota	Salmonella Enterica	n/a	n/a	no
Eukaryota	Candida Tropicalis	n/a	n/a	no
Prokaryota	Serratia Sp.	n/a	n/a	no
Eukaryota	Saccharomyces Cerevisiae	n/a	n/a	no
Eukaryota	Tuber Uncinatum	n/a	SPME-GC-MS	no
Eukaryota	Muscodor Crispans	potato dextrose agar	SPME-GC-MS	no
Eukaryota	Phoma Sp.	n/a	Solid phase microextraction (SPME)	no
Prokaryota	Bacillus Amyloliquefaciens	Tryptic soy agar	SPME coupled with GC-MS	no
Prokaryota	Bacillus Subtilis	Tryptic soy agar	SPME coupled with GC-MS	no
Prokaryota	Paenibacillus Polymyxa	Tryptic soy agar	SPME coupled with GC-MS	no
Eukaryota	Trichoderma Viride	Malt extract/Low medium	GC/MS	no
Eukaryota	Trichoderma Pseudokoningii	Low medium	GC/MS	no
Prokaryota	Escherichia Coli	milk samples	GC-MS(BPX-5)	no
Prokaryota	Staphylococcus Aureus		GCMS DSQ	no
Prokaryota	Streptococcus Uberis		GCMS DSQ	no
Prokaryota	Streptococcus Dysgalactiae		GCMS DSQ	no
Prokaryota	Coagulase-negative Staphylococci		GCMS DSQ	no
Prokaryota	Lactobacillus Casei	MRS agar	GC-IMS	yes
Prokaryota	Lactobacillus Paracasei	MRS agar	GC-IMS	yes
Prokaryota	Lactobacillus Lactis	MRS agar	GC-IMS	yes
Prokaryota	Citrobacter Freundii	tryptic soy broth	SPME, GC-MS	yes
Prokaryota	Klebsiella Pneumoniae	tryptic soy broth	SPME, GC-MS	yes
Prokaryota	Saccharomonospora Rectivirgula	Nutrient agar CM3	GC/MS	no
Prokaryota	Saccharomonospora Viridis	Nutrient agar CM3	GC/MS	no
Prokaryota	Thermoactinomyces Vulgaris	Nutrient agar CM3	GC/MS	no
Prokaryota	Thermomonospora Fusca	Nutrient agar CM3	GC/MS	no
Prokaryota	Streptomyces Sp.	Nutrient agar CM3 + 50mg/l actidione	GC/MS	no
Prokaryota	Lactobacillus Sakei	curd-based broth medium	GC/MS	yes
Prokaryota	Bacillus Cereus	LB medium	SPME-GC/MS	no
Prokaryota	Brevibacterium Epidermidis	LB medium	SPME-GC/MS	no
Prokaryota	Proteus Penneri	LB medium	SPME-GC/MS	no
Prokaryota	Proteus Vulgaris	LB medium	SPME-GC/MS	no
Prokaryota	Pseudochrobactrum Asaccharolyticum	LB medium	SPME-GC/MS	no
Eukaryota	Penicillium Commune	DG18	GC/MS	no
Eukaryota	Paecilomyces Variotii	DG18	GC/MS	no
Eukaryota	Phialophora Fastigiata	DG18	GC/MS	no
Prokaryota	Wautersiella Falsenii	LB liquid	SPME-GC/MS	no
Prokaryota	Arthrobacter Nicotianae	LB liquid	SPME-GC/MS	no
Prokaryota	Achromobacter Xylosoxidans	LB liquid	SPME-GC/MS	no
Prokaryota	Cyanobacteria Sp.	n/a	n/a	no
Eukaryota	Tuber Mesentericum	n/a	microextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)	no
Eukaryota	Tuber Aestivum	n/a	microextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)	no
Eukaryota	Tuber Brumale	n/a	microextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)	no
Eukaryota	Tuber Panniferum	n/a	microextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)	no
Eukaryota	Tuber Melanosporum	n/a	microextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)	no
Prokaryota	Pseudomonas Perolens	Trypticase soil agar (BBL)	GC/MS	no
Eukaryota	Tuber Mesentericum	None	Pressure balanced head-space sampling and GC/TOF-MS	no
Prokaryota	Serratia Sp.	LB broth supplemented with cryoprotectant solution (25 g L−1 gelatin, 50 g L−1 lactose, 10 g L−1 peptone, and 250 g L−1 glycerol)	SPME with gas chromatograph (Agilent 7890A, Agilent Technologies) connected to a mass spectrometer (Pegasus® HT TOFMS, LECO Corporation)	no
Prokaryota	Enterobacter Sp.	LB broth supplemented with cryoprotectant solution (25 g L−1 gelatin, 50 g L−1 lactose, 10 g L−1 peptone, and 250 g L−1 glycerol)	SPME with gas chromatograph (Agilent 7890A, Agilent Technologies) connected to a mass spectrometer (Pegasus® HT TOFMS, LECO Corporation)	no
Prokaryota	Escherichia Coli	LB broth supplemented with cryoprotectant solution (25 g L−1 gelatin, 50 g L−1 lactose, 10 g L−1 peptone, and 250 g L−1 glycerol)	SPME with gas chromatograph (Agilent 7890A, Agilent Technologies) connected to a mass spectrometer (Pegasus® HT TOFMS, LECO Corporation)	no
Prokaryota	Staphylococcus Equorum	MOLP	HS-SPME-GC/MS	no
Prokaryota	Staphylococcus Equorum	Schaeffer’s growth (SG) medium	HS-SPME-GC/MS	no
Prokaryota	Staphylococcus Equorum	tryptic soy agar (TSA, Panreac Applichem) medium	HS-SPME-GC/MS	no
Prokaryota	Bacillus Atrophaeus	MOLP	HS-SPME-GC/MS	no
Prokaryota	Bacillus Atrophaeus	Schaeffer’s growth (SG) medium	HS-SPME-GC/MS	no
Prokaryota	Bacillus Atrophaeus	tryptic soy agar (TSA, Panreac Applichem) medium	HS-SPME-GC/MS	no
Prokaryota	Peribacillus Sp.	MOLP	HS-SPME-GC/MS	no
Prokaryota	Peribacillus Sp.	Schaeffer’s growth (SG) medium	HS-SPME-GC/MS	no
Prokaryota	Peribacillus Sp.	tryptic soy agar (TSA, Panreac Applichem) medium	HS-SPME-GC/MS	no
Prokaryota	Pseudomonas Segetis	MOLP	HS-SPME-GC/MS	no
Prokaryota	Pseudomonas Segetis	Schaeffer’s growth (SG) medium	HS-SPME-GC/MS	no
Prokaryota	Pseudomonas Segetis	tryptic soy agar (TSA, Panreac Applichem) medium	HS-SPME-GC/MS	no
Prokaryota	Bacillus Velezensis	MOLP	HS-SPME-GC/MS	no
Prokaryota	Bacillus Velezensis	Schaeffer’s growth (SG) medium	HS-SPME-GC/MS	no
Prokaryota	Bacillus Velezensis	tryptic soy agar (TSA, Panreac Applichem) medium	HS-SPME-GC/MS	no
Prokaryota	Psychrobacillus Vulpis	MOLP	HS-SPME-GC/MS	no
Prokaryota	Psychrobacillus Vulpis	tryptic soy agar (TSA, Panreac Applichem) medium	HS-SPME-GC/MS	no
Eukaryota	Phytophthora Cinnamomi	Potato Dextrose Agar,V8 juice agar	SPME/GC-MS/MS	no
	Lentinula Edodes	Jiuqu (traditional wheat Qu)	GC-IMS	no
	Fusarium Graminearum	tryptone soy (TS medium; Carl Roth, Karlsruhe, Germany)	GC-QQQ-MS	no
	Microbacterium	tryptone soy (TS medium; Carl Roth, Karlsruhe, Germany)	GC-QQQ-MS	no
	Lactobacillus Plantarum	Habanero pepper	GC–IMS	no
	Citrobacter Freundii	tryptone soya broth (TSB) media	SPME/GC/MS	no
	Enterobacter Cloacae	tryptone soya broth (TSB) media	SPME/GC/MS	no
	Klebsiella Oxytoca	tryptone soya broth (TSB) media	SPME/GC/MS	no

But-3-en-2-one

Compound Details

Synonymous names

METHYL VINYL KETONE

3-Buten-2-one

78-94-4

but-3-en-2-one

Butenone

Vinyl methyl ketone

Methylene acetone

2-Butenone

Methylvinylketon

Acetyl ethylene

1-Buten-3-one

3-Butene-2-one

Methyl ethenyl ketone

Methylvinyl ketone

Methylvinylketone

3-Butenone-2

Acetone, methylene-

Ketone, methyl vinyl

gamma-Oxo-alpha-butylene

Methyl-vinyl-cetone

3-oxo-1-butene

but-1-en-3-one

methylvinylcetone

3-Oxobutene

NSC 4853

UN1251

CHEBI:48058

Delta(3)-2-butenone

CH2=CHCOCH3

25038-87-3

AR7642I1MP

CHEMBL1600824

DTXSID3025671

NSC-4853

MFCD00008777

Methgl vinyl ketone

Methylvinylketon [German]

delta(sup 3)-2-Butenone

Methyl-vinyl-cetone [French]

CCRIS 3423

HSDB 716

EINECS 201-160-6

UNII-AR7642I1MP

AI3-16048

3-butenone

methyl vinylketone

methyl-vinylketone

methylvinyl-ketone

but-3-enone

buten-2-one

g-oxo-a-Butylene

metyl vinyl ketone

3-oxo-l-butene

methly vinyl ketone

methyl-vinyl-ketone

1-butene-3-one

3-Butenen-2-one

1-Propen-3-one

3-oxo-but-1-ene

EC 201-160-6

.DELTA.3-2-BUTENONE

.gamma.-Oxo-.alpha.-butylene

DTXCID205671

Methyl vinyl ketone, stabilised

Methyl vinyl ketone, stabilized

WLN: 1V1U1

METHYL VINYL KETONE [MI]

NSC4853

BCP24759

Tox21_200363

BDBM50245462

LMFA12000018

STL299803

.DELTA.-OXO-.ALPHA.-BUTYLENE

AKOS000120352

UN 1251

UN-1251

CAS-78-94-4

NCGC00091118-01

NCGC00091118-02

NCGC00257917-01

M0460

NS00004153

3-Buten-2-one, purum, >=95.0% (GC)

EN300-19794

C20701

F71092

M-6580

Q417525

InChI=1/C4H6O/c1-3-4(2)5/h3H,1H2,2H

Methyl vinyl ketone, stabilized [UN1251] [Poison]

3-Buten-2-one (90%) (Stabilized with <1% Hydroquinone)

3-Buten-2-one, contains 0.3-1.0% hydroquinone as stabilizer, technical grade, 90%

3-Buten-2-one, contains 0.5% hydroquinone and 0.1% acetic acid as stabilizer, 99%

Microorganism:

Yes

IUPAC name

but-3-en-2-one

SMILES

CC(=O)C=C

Inchi

InChI=1S/C4H6O/c1-3-4(2)5/h3H,1H2,2H3

Formula

C₄H₆O

PubChem ID

6570

Molweight

70.09

LogP

0.5

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

ketones alkenes

CHEBI-ID

48058

Supernatural-ID

SN0096052

mVOC Specific Details

Boiling Point

Degree	Reference
81.4 °C peer reviewed

Volatilization

The Henry's Law constant for methyl vinyl ketone is 4.65X10-5 atm-cu m/mole(1). This Henry's Law constant indicates that methyl vinyl ketone 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 18 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 8.1 days(SRC). Methyl vinyl ketone's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). Methyl vinyl ketone is expected to volatilize from dry soil surfaces(SRC) based upon an estimated vapor pressure of 152 mm Hg(SRC), determined from a fragment constant method(3).

Soil Adsorption

Using a structure estimation method based on molecular connectivity indices(1), the Koc of methyl vinyl ketone can be estimated to be 3.8(SRC). According to a classification scheme(2), this estimated Koc value suggests that methyl vinyl ketone is expected to have very high mobility in soil.

Massbank-Links

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP002135

Species emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Prokaryota	Pseudomonas Aeruginosa	NA	NA	Bean et al. 2016
Prokaryota	Staphylococcus Epidermidis		American Type Culture Collection	Jenkins and Bean 2020

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Prokaryota	Pseudomonas Aeruginosa	LB-Lennox	SPME/GC-MS	no
Prokaryota	Staphylococcus Epidermidis	BHI media, LB media	HS-SPME/GC×GC-TOFMS	no

1-thiophen-2-ylethanone

Compound Details

Synonymous names

2-ACETYLTHIOPHENE

88-15-3

1-thiophen-2-yl-ethanone

1-(2-Thienyl)ethanone

2-Acetothienone

Methyl 2-thienyl ketone

1-(thiophen-2-yl)ethanone

2-Acetothiophene

Ethanone, 1-(2-thienyl)-

2-acetyl thiophene

2-Thienyl methyl ketone

Ketone, methyl 2-thienyl

1-thiophen-2-ylethanone

alpha-Acetylthiophene

2-Acethylthiophene

1-(2-thienyl)-ethanone

1-(thiophen-2-yl)ethan-1-one

Methyl-2-thienyl ketone

2-Acetylthiophen

NSC 2345

97511-16-5

THIOPHENE,2-ACETYL

CHEMBL401911

5ASO208T20

NSC-2345

MFCD00005442

2-Aceto thiophene

EINECS 201-804-6

BRN 0107910

2acetylthiophene

acetyl-thiophene

2-acetylthiole

AI3-08491

2-Acetyl-thiophene

ACETYLTHIOPHENE

2-Acetylthiophene, 98%

SCHEMBL3798

WLN: T5SJ BV1

2-(ACETYL)THIOFURAN

5-17-09-00387 (Beilstein Handbook Reference)

BIDD:GT0210

UNII-5ASO208T20

1-(2-Thienyl)ethanone, 9CI

DTXSID2058960

NSC2345

CHEBI:179841

2-Acetylthiophene, >=98%, FG

BCP24442

STR01324

BDBM50376211

STL183822

2-Acetylthiophene, analytical standard

AKOS000119817

AC-4918

AM82005

CS-W020047

MCULE-7771755380

PS-3261

HY-20585

DB-038374

A0724

NS00022862

EN300-17951

W18336

A842486

Q-100875

Q27261757

Z57127896

F0001-2186

InChI=1/C6H6OS/c1-5(7)6-3-2-4-8-6/h2-4H,1H

Microorganism:

Yes

IUPAC name

1-thiophen-2-ylethanone

SMILES

CC(=O)C1=CC=CS1

Inchi

InChI=1S/C6H6OS/c1-5(7)6-3-2-4-8-6/h2-4H,1H3

Formula

C₆H₆OS

PubChem ID

6920

Molweight

126.18

LogP

1.2

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

aromatic compounds heterocyclic compounds aromatic ketones ketones sulfur compounds

CHEBI-ID

179841

Supernatural-ID

SN0423348

mVOC Specific Details

Boiling Point

Degree	Reference
213 median

Massbank-Links

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP007779

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP009169

Species emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Prokaryota	Streptococcus Pneumoniae	NA	NA	Kaeslin et al. 2021

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Prokaryota	Streptococcus Pneumoniae	BHI	SESI-MS	no

3-methyl-6-propan-2-ylcyclohex-2-en-1-one

Mass-Spectra

Compound Details

Synonymous names

PIPERITONE

89-81-6

p-Menth-1-en-3-one

3-Carvomenthenone

6-Isopropyl-3-methylcyclohex-2-enone

2-Cyclohexen-1-one, 3-methyl-6-(1-methylethyl)-

1-Methyl-4-isopropyl-1-cyclohexen-3-one

DL-Piperitone

3-methyl-6-propan-2-ylcyclohex-2-en-1-one

3-methyl-6-(propan-2-yl)cyclohex-2-en-1-one

3-methyl-6-(1-methylethyl)-2-cyclohexen-1-one

1VZ8RG269R

CHEBI:48933

MFCD00045532

NSC-251528

6-Isopropyl-3-methyl-2-cyclohexen-1-one

6-Isopropyl-3-methyl-2-cyclohexen-1-one predominantly

EINECS 201-942-7

NSC 251528

2-Cyclohexen-1-one, 3-methyl-6-(1-methylethyl)-, (S)-

BRN 1907772

UNII-1VZ8RG269R

laevo-piperitone

AI3-16053

dextro-piperitone

(+-)-Piperitone

PIPERITONE [MI]

PIPERITONE, DL-

EC 201-942-7

2-Cyclohexen-1-one, dimer

2-07-00-00075 (Beilstein Handbook Reference)

SCHEMBL111913

Piperitone, analytical standard

CHEMBL2252746

DTXSID7052604

FEMA 2910

NSC1100

FEMA NO. 2910, DL-

HY-N9496

NSC-1100

NSC176162

NSC251528

6-Isopropyl-3-methyl-2-cyclohexenone

AKOS015840487

NSC-176162

AS-56754

SY105214

DB-057169

6-Isopropyl-3-methyl-2-cyclohexen-1-one #

CS-0181935

NS00006431

P2355

D92155

EN300-174688

Q2041498

Microorganism:

IUPAC name

3-methyl-6-propan-2-ylcyclohex-2-en-1-one

SMILES

CC1=CC(=O)C(CC1)C(C)C

Inchi

InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)6-10(9)11/h6-7,9H,4-5H2,1-3H3

Formula

C₁₀H₁₆O

PubChem ID

6987

Molweight

152.23

LogP

2.2

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

ketones terpenes

CHEBI-ID

48933

Supernatural-ID

SN0459312

mVOC Specific Details

Boiling Point

Degree	Reference
233 median

MS-Links

MS-MS Spectrum 175830

MS-MS Spectrum 108574

MS-MS Spectrum 175831

MS-MS Spectrum 108573

MS-MS Spectrum 108575

MS-MS Spectrum 175832

Massbank-Links

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP006605

Species emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Eukaryota	Ganoderma Lucidum	na	saprophytic on deciduous trees	Campos Ziegenbein et al. 2006

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Eukaryota	Ganoderma Lucidum	na	GC/MS	no

1-phenylpropan-1-one

Mass-Spectra

Compound Details

Synonymous names

Propiophenone

93-55-0

1-phenylpropan-1-one

Ethyl phenyl ketone

Propionylbenzene

PHENYL ETHYL KETONE

1-Propanone, 1-phenyl-

1-Phenyl-1-propanone

Ketone, ethyl phenyl

Propionphenone

1-Phenyl-propan-1-one

USAF EK-1235

FEMA No. 3469

NSC 16937

2-methyl-acetophenone

E599A8OKQH

DTXSID2044470

CHEBI:425902

NSC-16937

2-Methyl acetophenone

HSDB 1177

EINECS 202-257-6

UNII-E599A8OKQH

BRN 0606215

propiophenon

Benzoylethane

phenylethylketone

AI3-00951

FEMA 3469

1-phenylpropanone

3szb

methyl-acetophenone

Propiophenone, 99%

Propiophenone, >=99%

PROPIOPHENONE [MI]

EC 202-257-6

WLN: 2VR

PROPIOPHENONE [FHFI]

SCHEMBL76464

4-07-00-00680 (Beilstein Handbook Reference)

PROPIOPHENONE [WHO-DD]

CHEMBL193446

DTXCID0024470

Propiophenone, analytical standard

PHENYL ETHYL KETONE [HSDB]

NSC16937

Tox21_302025

BBL027754

MFCD00009309

STL282500

AKOS000119030

MCULE-1646597293

CAS-93-55-0

NCGC00255954-01

Propiophenone, purum, >=99.0% (GC)

VS-08588

1-PROPANONE,1-PHENYL PROPIOPHENONE

NS00009925

P0519

1-PROPANONE,1-PHENYL PROPIOPHENONE

EN300-19183

Propiophenone, Vetec(TM) reagent grade, 99%

Q415446

W-100239

F0001-2238

Z104473068

InChI=1/C9H10O/c1-2-9(10)8-6-4-3-5-7-8/h3-7H,2H2,1H

Microorganism:

Yes

IUPAC name

1-phenylpropan-1-one

SMILES

CCC(=O)C1=CC=CC=C1

Inchi

InChI=1S/C9H10O/c1-2-9(10)8-6-4-3-5-7-8/h3-7H,2H2,1H3

Formula

C₉H₁₀O

PubChem ID

7148

Molweight

134.17

LogP

2.2

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

benzenoids aromatic compounds aromatic ketones ketones

CHEBI-ID

425902

Supernatural-ID

SN0193334

mVOC Specific Details

Boiling Point

Degree	Reference
218.0 DEG C @ 760 MM HG	Budavari, S. (ed.). The Merck Index - Encyclopedia of Chemicals, Drugs and Biologicals. Rahway, NJ: Merck and Co., Inc., 1989., p. 1244

Volatilization

The Henry's Law constant for phenyl ethyl ketone is estimated as 1.3X10-4 atm-cu m/mole at 20 deg C(SRC) from its experimental values for vapor pressure, 0.15 mm Hg at 20 deg C(1), and water solubility, 2000 mg/l at 20 deg C(1). This value indicates that phenyl ethyl ketone will volatilize from water surfaces(3,SRC). Based on this Henry's Law constant, the volatilization half-life from a model river (1 m deep, flowing 1 m/sec, wind velocity of 3 m/sec) is estimated as approximately 11 hours(3,SRC). The volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec) is estimated as approximately 7 days(2,SRC). Phenyl ethyl ketone's vapor pressure(1) and Henry's Law constant(1,2,SRC) indicate that volatilization from dry and moist soil may occur(SRC).
Literature: (1) Papa AJ, Sherman PDJR; Kirk Othmer Encycl Chem Tech 3rd ed NY,NY: Wiley 13: 894-941 (1981) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington DC: Amer Chem Soc pp. 15-1 to 15-29 (1990)

Soil Adsorption

The Koc of phenyl ethyl ketone is estimated as approximately 370(SRC), using an experimental log Kow of 2.19(1) and a regression-derived equation(2,SRC). According to a recommended classification scheme(3), this estimated Koc value suggests that phenyl ethyl ketone has medium mobility in soil(SRC).
Literature: (1) Hansch C et al; Exploring QSAR: Hydrophobic, Electronic, and Steric Constants. ACS Professional Reference Book. Heller SR (consult ed) Washington, DC: Amer Chem Soc pg 57 (1995) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington DC: Amer Chem Soc pp. 4-9 (1990) (3) Swann RL et al; Res Rev 85: 23 (1983)

Vapor Pressure

Pressure	Reference
1.5 mm Hg at 20 deg C	Kirk-Othmer Encyclopedia of Chemical Technology. 3rd ed., Volumes 1-26. New York, NY: John Wiley and Sons, 1978-1984., p. V13 897 (1981)

MS-Links

MS-MS Spectrum 144737

MS-MS Spectrum 83190

MS-MS Spectrum 144736

MS-MS Spectrum 144735

MS-MS Spectrum 83192

MS-MS Spectrum 83191

Massbank-Links

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP001662

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP002577

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP004119

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP004792

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP007142

Species emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Prokaryota	Bacillus Subtilis	antifungal activity against Alternaria solani	isolate from rhizosphere of potato in Shandong and Hebei Province in China	Zhang et al. 2020
Prokaryota	Burkholderia Ambifaria		NA	Groenhagen et al. 2013
Prokaryota	Burkholderia Pyrrocinia	n/a	NA	Blom et al. 2011
Prokaryota	Burkholderia Thailandensis	n/a	NA	Blom et al. 2011
Prokaryota	Serratia Proteamaculans	n/a	NA	Blom et al. 2011
Prokaryota	Lactobacillus Fermentum	na	na	Pogačić et al. 2016

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Prokaryota	Bacillus Subtilis	LB media	HS-SPME/GC-MS	no
Prokaryota	Burkholderia Ambifaria	Luria-Bertani medium, Malt Extract		yes
Prokaryota	Burkholderia Pyrrocinia	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)	no
Prokaryota	Burkholderia Thailandensis	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)	no
Prokaryota	Serratia Proteamaculans	LB	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)	no
Prokaryota	Lactobacillus Fermentum	curd-based broth medium	GC/MS	yes

Pentan-3-one

Mass-Spectra

Compound Details

Synonymous names

3-PENTANONE

Pentan-3-one

Diethyl ketone

96-22-0

Dimethylacetone

Methacetone

Propione

Ethyl ketone

Metacetone

Diethylcetone

DIETHYLKETONE

Pentanone-3

Ethyl propionyl

NSC 8653

9SLZ98M9NK

DEK

DTXSID6021820

CHEBI:87755

NSC-8653

Diethylcetone [French]

HSDB 5301

EINECS 202-490-3

UN1156

UNII-9SLZ98M9NK

diethylketon

di-ethyl ketone

AI3-24337

3-pentanon

3-penta none

ethyl ethyl ketone

1-pentan-3-one

1,3-Dimethylacetone

3-Pentanone, >=99%

EC 202-490-3

DIETHYL KETONE [MI]

3-PENTANONE [HSDB]

CHEMBL45315

DTXCID301820

WLN: 2V2

(C2H5)2CO

3-Pentanone, analytical standard

3-Pentanone, for HPLC, 96%

NSC8653

AMY11060

Tox21_200677

BBL027755

LMFA12000001

MFCD00009320

STL281851

AKOS000119714

MCULE-8236549739

UN 1156

CAS-96-22-0

3-Pentanone, ReagentPlus(R), >=99%

NCGC00166068-01

NCGC00166068-02

NCGC00258231-01

3-Pentanone 100 microg/mL in Acetonitrile

NS00005016

P0061

EN300-20108

Diethyl ketone [UN1156] [Flammable liquid]

3-Pentanone, ReagentPlus(R), >=99.0% (GC)

A845564

Q223112

F0001-2290

Z104476878

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

Microorganism:

Yes

IUPAC name

pentan-3-one

SMILES

CCC(=O)CC

Inchi

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

Formula

C₅H₁₀O

PubChem ID

7288

Molweight

86.13

LogP

0.9

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

ketones

CHEBI-ID

87755

Supernatural-ID

SN0082847

mVOC Specific Details

Boiling Point

Degree	Reference
101.7 °C peer reviewed

Volatilization

The Henry's Law constant for diethyl ketone is 5.0X10-5 atm-cu m/mole(1). This Henry's Law constant indicates that diethyl ketone 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 19 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 8.6 days(SRC). diethyl ketone's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). Diethyl ketone is expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 37.7 mm Hg(3).
Literature: (1) Sander R; Compilation of Henry's Law constants for Inorganic and Organic Species of Potential Importance in Environmental Chemistry. (ver. 3) (1999). Available at http://www.henrys-law.org as of Aug 30, 2007. (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (3) Daubert TE, Danner RP; Physical and Thermodynamic Properties of Pure Chemicals: Data Compilation. NY, NY: Hemisphere Pub Corp, (1989)

Soil Adsorption

The Koc of diethyl ketone is estimated as 82(SRC), using a log Kow of 0.99(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that diethyl ketone is expected to have high mobility in soil.
Literature: (1) Hansch C et al; Exploring QSAR. Hydrophobic, Electronic, and Steric Constants. ACS Prof Ref Book. Heller SR, consult. ed., Washington, DC: Amer Chem Soc p. 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
37.7 mm Hg at 25 deg C	Daubert, T.E., R.P. Danner. Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, D.C.: Taylor and Francis, 1989.

Massbank-Links

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP000266

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP001806

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP004922

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP006445

Species emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Prokaryota	Mycobacterium Bovis	NA	NA	Küntzel et al. 2018
Prokaryota	Sphingopyxis Litoris		isolate from the algal Chromera velia CCAP 1602/1	Koteska et al. 2023
Prokaryota	Collimonas Fungivorans	n/a	NA	Garbeva et al. 2014
Prokaryota	Thermomonospora Fusca	na	soil	Wilkins 1996
Prokaryota	Serratia Plymuthica	na	maize rhizosphere, Netherlands	Garbeva et al. 2014
Prokaryota	Collimonas Pratensis	na	rhizosphere of Marram grass in sandy dune soils, Netherlands	Garbeva et al. 2014
Prokaryota	Paenibacillus Sp.	na	rhizosphere of Marram grass in sandy dune soils, Netherlands	Garbeva et al. 2014
Prokaryota	Pedobacter Sp.	na	rhizosphere of Marram grass in sandy dune soils, Netherlands	Garbeva et al. 2014
Eukaryota	Cladosporium Cladosporioides	na	indoor, outdoor, on a wide range of materials	Sunesson et al. 1995
Prokaryota	Cyanobacteria Sp.	n/a	NA	Schulz and Dickschat 2007
Prokaryota	Actinomycetes Sp.	n/a	NA	Schulz and Dickschat 2007
	Lentinula Edodes			Geng et al. 2024

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Prokaryota	Mycobacterium Bovis	HEYM	NTD/GC-MS	no
Prokaryota	Sphingopyxis Litoris	marine broth agar	OSSA/GC-MS	no
Prokaryota	Collimonas Fungivorans		Headspace trapping/GC-MS	no
Prokaryota	Thermomonospora Fusca	Nutrient agar CM3	GC/MS	no
Prokaryota	Serratia Plymuthica	sand containing artificial root exudates	GC/MS	no
Prokaryota	Collimonas Pratensis	sand containing artificial root exudates	GC/MS	no
Prokaryota	Paenibacillus Sp.	sand containing artificial root exudates	GC/MS	no
Prokaryota	Pedobacter Sp.	sand containing artificial root exudates	GC/MS	no
Eukaryota	Cladosporium Cladosporioides	DG18	GC/MS	no
Prokaryota	Cyanobacteria Sp.	n/a	n/a	no
Prokaryota	Actinomycetes Sp.	n/a	n/a	no
	Lentinula Edodes	Jiuqu (traditional wheat Qu)	GC-IMS	no

1-phenylethanone

Mass-Spectra

Compound Details

Synonymous names

ACETOPHENONE

98-86-2

1-Phenylethanone

Methyl phenyl ketone

Phenyl methyl ketone

Acetylbenzene

Ethanone, 1-phenyl-

Hypnone

Benzoyl methide

Acetophenon

Acetylbenzol

1-phenylethan-1-one

1-Phenyl-1-ethanone

Benzoylmethide

Acetofenon

Benzene, acetyl-

Ketone, methyl phenyl

Phenylethanone

Hypnon

USAF EK-496

methylphenylketone

phenylmethylketone

RCRA waste number U004

1-phenyl-ethanone

Acetofenon [Czech]

Dymex

NSC 7635

FEMA No. 2009

FEMA Number 2009

CCRIS 1341

HSDB 969

AI3-00575

RCRA waste no. U004

EINECS 202-708-7

UNII-RK493WHV10

RK493WHV10

DTXSID6021828

CHEBI:27632

Ketone, methyl phenyl-

NSC-7635

Acetophenone-alpha-13C

Acetophenone-1,2-13C2

CHEMBL274467

DTXCID501828

EC 202-708-7

Ethanone-2,2,2-d3, 1-(phenyl-d5)-

ACETOPHENONE (II)

ACETOPHENONE [II]

Acetofenona

CAS-98-86-2

MFCD00064447

AC0

(2,2,2,-2H3)ACETOPHENONE

aceto phenone

aceto-phenone

acetyl-benzen

Acetyl-Benzene

alpha-Acetophenone

Ethanone,1-phenyl

methyl-phenyl ketone

Methyl phenyl-Ketone

nchem.180-comp5

Benzoyl methide hypnone

1-Phenylethanone, 9CI

ACETOPHENONE [MI]

SCHEMBL737

ACETOPHENONE [FCC]

bmse000286

ACETOPHENONE [FHFI]

ACETOPHENONE [HSDB]

ACETOPHENONE [INCI]

WLN: 1VR

Acetophenone, >=98%, FG

SCHEMBL8170205

1-Phenylethanone (acetophenone)

SCHEMBL13341485

Acetophenone, analytical standard

FEMA 2009

NSC7635

Acetophenone, >=98.0% (GC)

Acetophenone, natural, 98%, FG

HY-Y0989

STR00017

Tox21_202422

Tox21_300343

Acetophenone, ReagentPlus(R), 99%

BDBM50236986

c0117

MFCD00008724

s5528

AKOS000119011

CCG-266074

DB04619

MCULE-4710225344

USEPA/OPP Pesticide Code: 129033

NCGC00248000-01

NCGC00248000-02

NCGC00254370-01

NCGC00259971-01

SY073923

DB-044220

A0061

CS-0015982

NS00010659

EN300-18050

Acetophenone, puriss. p.a., >=99.0% (GC)

C07113

D71016

A854783

Q375112

J-519533

Z57127548

Acetophenone, TraceCERT(R), certified reference material

InChI=1/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H

Microorganism:

Yes

IUPAC name

1-phenylethanone

SMILES

CC(=O)C1=CC=CC=C1

Inchi

InChI=1S/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H3

Formula

C₈H₈O

PubChem ID

7410

Molweight

120.15

LogP

1.6

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

aromatic compounds aromatic ketones ketones benzenoids

CHEBI-ID

27632

Supernatural-ID

SN0197388

mVOC Specific Details

Boiling Point

Degree	Reference
202.1 °C peer reviewed

Volatilization

The Henry's Law constant for acetophenone was measured as 1.04X10-5 atm-cu m/mole(1). This Henry's Law constant indicates that acetophenone 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 61 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 32 days(SRC). Acetophenone's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). Acetophenone is not expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 0.397 mm Hg(3).
Literature: (1) Betterton EA et al; Atmos Environ 25A: 1473-77 (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) Daubert TE, Danner RP; Physical and Thermodynamic Properties of Pure Chemicals Data Compilation Washington, DC: Taylor and Francis (1989)

Soil Adsorption

The Koc of acetophenone was measured as 10, using an agricultural soil obtained from Northeastern China(1). According to a classification scheme(2), this Koc value suggests that acetophenone is expected to have very high mobility in soil(SRC).
Literature: (1) Ding Y, Wang L; Toxicol Environ Chem 78: 1-9 (2000) (2) Swann RL et al; Res Rev 85: 17-28 (1983)
Literature: #The experimental and estimated log Koc for acetophenone in several soils and sediments ranged from 1.34-2.43(1-6,8). These values are indicative of medium to high mobility in soil and low adsorption to sediments(7).
Literature: (1) Bahnick DA, Doucette WJ; Chemosphere 17: 1703-15 (1988) (2) Sabljic A; Enviorn Sci Technol 21: 358-66 (1987) (3) Banwart WL et al; J Environ Sci Health B15: 165-79 (1980) (4) Hodson J, Williams NA; Chemosphere 17: 67-77 (1988) (5) Gerstl Z, Mingelgrin U; J Environ Sci Health B19: 297-312 (1984) (6) Khan A et al; Soil Sci 128: 297-302 (1979) (7) Swann RL et al; Res Rev 85: 17-28 (1983) (8) Southworth GR, Keller JL; Water Air Soil Poll 28: 239-48 (1986)

Vapor Pressure

Pressure	Reference
0.397 mm Hg @ 25 deg C	Daubert, T.E., R.P. Danner. Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, D.C.: Taylor and Francis, 1989.

MS-Links

1D-NMR-Links

Massbank-Links

Massbank Spectrum MSBNK-Athens_Univ-AU506501

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP001491

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP001661

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP003413

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP003538

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP007137

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP009602

Species emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Prokaryota	Escherichia Coli	NA	NA	Hewett et al. 2020
Prokaryota	Pseudomonas Aeruginosa	NA	NA	Bean et al. 2016
Prokaryota	Pseudomonas Aeruginosa	NA	NA	Bean et al. 2012
Prokaryota	Escherichia Coli	NA	NA	Dixon et al. 2022
Prokaryota	Acinetobacter Radioresistens		NA	Timm et al. 2018
Prokaryota	Brevibacterium Epidermidis		NA	Timm et al. 2018
Prokaryota	Corynebacterium Xerosis		NA	Timm et al. 2018
Prokaryota	Pseudomonas Aeruginosa		NA	Timm et al. 2018
Prokaryota	Rhodococcus Erythropolis		NA	Timm et al. 2018
Prokaryota	Staphylococcus Epidermidis		NA	Timm et al. 2018
Eukaryota	Hypoxylon Invadens		NA	Dickschat et al. 2018
Prokaryota	Bacillus Subtilis			Zhang et al. 2021
Prokaryota	Pseudomonas Sp.	antifungal activity against Thielaviopsis ethacetica mycelial growth	Brazilian Biorenewables National Laboratory – LNBR/CNPEM Microorganism Collection, Campinas, SP; isolatedfrom soil and roots of highly productive sugarcane-producing regions; Brazil	Freitas et al. 2022
Prokaryota	Pseudomonas Protegens	inhibite the growth of Heterobasidion abietinum 10 and several fungi of different species (Basidiomycete, Ascomycete, Oomycota, Zygomycota)	NA	Prigigallo et al. 2021
Eukaryota	Mortierella Isabellina		mor horizon of a spruce forest soil southeastern Sweden	Bengtsson et al. 1991
Prokaryota	Cytophaga-Flavobacterium-Bacteroides	n/a	NA	Dickschat et al. 2005_3
Prokaryota	Stigmatella Aurantiaca	n/a	NA	Dickschat et al. 2005_5
Prokaryota	Burkholderia Ambifaria	n/a	Burkholderia ambifaria LMG 17828 from root, LMG 19182 from rhizosphere and LMG 19467 from clinical.	Groenhagen et al. 2013
Prokaryota	Xanthomonas Campestris	n/a	NA	Weise et al. 2012
Eukaryota	Bjerkandera Adusta	n/a	NA	Lapadatescu et al. 2000
Prokaryota	Stenotrophomonas Maltophilia		clinic	Preti et al. 2009
Eukaryota	Aspergillus Clavatus		NA	Seifert and King 1982
Eukaryota	Mortierella Isabellina		NA	Bengtsson et al. 1991
Eukaryota	Verticillium Bulbillosum		NA	Bengtsson et al. 1991
Prokaryota	Pseudochrobactrum Saccharolyticum	Nematicidal activity	cow dung	XU et al. 2015
Prokaryota	Arthrobacter Nicotianae	Nematicidal activity	cow dung	XU et al. 2015
Prokaryota	Achromobacter Xylosoxidans	Nematicidal activity	cow dung	XU et al. 2015
Prokaryota	Pseudomonas Vranovensis	na	rhizosphere of field-grown potato plants	Hunziker et al. 2015
Prokaryota	Pseudomonas Veronii	na	rhizosphere of field-grown potato plants	Hunziker et al. 2015
Prokaryota	Pseudomonas Chlororaphis	na	rhizosphere of field-grown potato plants	Hunziker et al. 2015
Prokaryota	Pseudomonas Frederiksbergensis	na	phyllosphere of field-grown potato plants	Hunziker et al. 2015
Prokaryota	Pseudomonas Syringae	na	phyllosphere of field-grown potato plants	Hunziker et al. 2015
Prokaryota	Pseudomonas Jessenii	na	phyllosphere of field-grown potato plants	Hunziker et al. 2015
Prokaryota	Proteus Vulgaris	na	na	Su et al. 2016
Prokaryota	Providencia Rettgeri	na	na	Su et al. 2016
Prokaryota	Pseudochrobactrum Asaccharolyticum	na	na	Su et al. 2016
Eukaryota	Trametes Suaveolens	na	near ZachersmÃ¼hle, GÃ¶ppingen, southern Germany	Rösecke et al. 2000
Eukaryota	Pleurotus Eryngii	na	na	Usami et al. 2014
Eukaryota	Pleurotus Cystidiosus	na	na	Usami et al. 2014
Prokaryota	Bacillus Simplex	Reduction of movement or death of Panagrelleus redivivus and Bursaphelenchus xylophilus.	NA	Gu et al. 2007
Prokaryota	Bacillus Subtilis	Reduction of movement or death of Panagrelleus redivivus and Bursaphelenchus xylophilus.	NA	Gu et al. 2007
Prokaryota	Bacillus Weihenstephanensis	Reduction of movement or death of Panagrelleus redivivus and Bursaphelenchus xylophilus.	NA	Gu et al. 2007
Prokaryota	Microbacterium Oxydans	Reduction of movement or death of Panagrelleus redivivus and Bursaphelenchus xylophilus.	NA	Gu et al. 2007
Prokaryota	Stenotrophomonas Maltophilia	Reduction of movement or death of Panagrelleus redivivus and Bursaphelenchus xylophilus.	NA	Gu et al. 2007
Prokaryota	Streptomyces Lateritius	Reduction of movement or death of Panagrelleus redivivus and Bursaphelenchus xylophilus.	NA	Gu et al. 2007
Prokaryota	Serratia Marcescens	Reduction of movement or death of Panagrelleus redivivus and Bursaphelenchus xylophilus.	NA	Gu et al. 2007
Eukaryota	Cladosporium Cladosporioides		NA	Hedlund et al. 1995
Eukaryota	Cladosporium Herbarum		NA	Hedlund et al. 1995
Eukaryota	Penicillium Spinulosum		NA	Hedlund et al. 1995
Eukaryota	Tuber Borchii	None	T. melanosporum, T. borchii were collected from northern Italy (Piedmont) and T. indicum from Yunnan and Sichuan Provinces (China).	Splivallo et al. 2007b
Eukaryota	Tuber Melanosporum	None	T. melanosporum, T. borchii were collected from northern Italy (Piedmont) and T. indicum from Yunnan and Sichuan Provinces (China).	Splivallo et al. 2007b
Prokaryota	Lentilactobacillus Buchneri	NA	NA	Squara et al. 2022
Eukaryota	Zygosaccharomyces Rouxii	NA	NA	Pei et al. 2022
Eukaryota	Aureobasidium Pullulans	NA	NA	Mozūraitis et al. 2022
Eukaryota	Cryptococcus Wieringae	NA	NA	Mozūraitis et al. 2022
Eukaryota	Hanseniaspora Uvarum	NA	NA	Mozūraitis et al. 2022
Eukaryota	Pichia Kudriavzevii	NA	NA	Mozūraitis et al. 2022
Eukaryota	Pichia Fermentans	NA	NA	Mozūraitis et al. 2022
Eukaryota	Pichia Kluyveri	NA	NA	Mozūraitis et al. 2022
Eukaryota	Pichia Membranifaciens	NA	NA	Mozūraitis et al. 2022
Eukaryota	Saccharomyces Paradoxus	NA	NA	Mozūraitis et al. 2022
Eukaryota	Torulaspora Delbrueckii	NA	NA	Mozūraitis et al. 2022
Eukaryota	Pichia Anomala	NA	NA	Mozūraitis et al. 2022
Eukaryota	Metschnikowia Pulcherrima	NA	NA	Mozūraitis et al. 2022
Prokaryota	Staphylococcus Equorum	NA	NA	Toral et al. 2021
Prokaryota	Peribacillus Sp.	NA	NA	Toral et al. 2021
Prokaryota	Bacillus Velezensis	NA	NA	Toral et al. 2021
Prokaryota	Bacillus Subtilis	NA	NA	Lee et al. 2023

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Prokaryota	Escherichia Coli	LB	SPME/GC-MS	no
Prokaryota	Pseudomonas Aeruginosa	LB-Lennox	SPME/GC-MS	no
Prokaryota	Pseudomonas Aeruginosa	lysogeny broth	SPME/GCxGC-MS	no
Prokaryota	Escherichia Coli	LB	TD/GC-MS	no
Prokaryota	Acinetobacter Radioresistens	MOPS glucose	SPME, GC-MS	no
Prokaryota	Acinetobacter Radioresistens	TSA	SPME, GC-MS	no
Prokaryota	Brevibacterium Epidermidis	TSA	SPME, GC-MS	no
Prokaryota	Corynebacterium Xerosis	TSA	SPME, GC-MS	no
Prokaryota	Pseudomonas Aeruginosa	TSA	SPME, GC-MS	no
Prokaryota	Rhodococcus Erythropolis	TSA	SPME, GC-MS	no
Prokaryota	Staphylococcus Epidermidis	MOPS glucose+EZ	SPME, GC-MS	no
Prokaryota	Staphylococcus Epidermidis	TSA	SPME, GC-MS	no
Prokaryota	Staphylococcus Epidermidis	MOPS glucose	SPME, GC-MS	no
Eukaryota	Hypoxylon Invadens	YMG medium	CSLA-GCMS	yes
Prokaryota	Bacillus Subtilis	LB media	HS-SPME/GC-MS	no
Prokaryota	Pseudomonas Sp.	DYGS media	HS-SPME/GC-MS	no
Prokaryota	Pseudomonas Protegens	LB agar/PD agar	GC-MS	yes
Eukaryota	Mortierella Isabellina	malt extact agar	diethyl extraction, GC-MS	no
Prokaryota	Cytophaga-Flavobacterium-Bacteroides	n/a	n/a	no
Prokaryota	Stigmatella Aurantiaca	n/a	n/a	no
Prokaryota	Burkholderia Ambifaria	Luria-Bertani medium, Malt Extract	n/a	no
Prokaryota	Xanthomonas Campestris	NBII	Closed airflow-system/GC-MS and PTR-MS	no
Eukaryota	Bjerkandera Adusta	Minimal media plus glucose and L-phenylalanine	Extraction with dichloromethane or with ethyl acetate, concentration under N2 stream /GC-MS.	no
Prokaryota	Stenotrophomonas Maltophilia	Blood agar/chocolate blood aga	HS-SPME/GC-MS	no
Eukaryota	Aspergillus Clavatus			no
Eukaryota	Mortierella Isabellina			no
Eukaryota	Verticillium Bulbillosum			no
Prokaryota	Pseudochrobactrum Saccharolyticum	LB liquid	SPME-GC/MS	no
Prokaryota	Arthrobacter Nicotianae	LB liquid	SPME-GC/MS	no
Prokaryota	Achromobacter Xylosoxidans	LB liquid	SPME-GC/MS	no
Prokaryota	Pseudomonas Vranovensis	LB medium	GC/MS	yes
Prokaryota	Pseudomonas Veronii	LB medium	GC/MS	yes
Prokaryota	Pseudomonas Chlororaphis	LB medium	GC/MS	yes
Prokaryota	Pseudomonas Frederiksbergensis	LB medium	GC/MS	yes
Prokaryota	Pseudomonas Syringae	LB medium	GC/MS	yes
Prokaryota	Pseudomonas Jessenii	LB medium	GC/MS	yes
Prokaryota	Proteus Vulgaris	LB medium	SPME-GC/MS	no
Prokaryota	Providencia Rettgeri	LB medium	SPME-GC/MS	no
Prokaryota	Pseudochrobactrum Asaccharolyticum	LB medium	SPME-GC/MS	no
Eukaryota	Trametes Suaveolens	na	GC/MS	no
Eukaryota	Pleurotus Eryngii	na	GC/MS, GC-O, AEDA	no
Eukaryota	Pleurotus Cystidiosus	na	GC/MS, GC-O, AEDA	no
Prokaryota	Bacillus Simplex	n/a	n/a	no
Prokaryota	Bacillus Subtilis	n/a	n/a	no
Prokaryota	Bacillus Weihenstephanensis	n/a	n/a	no
Prokaryota	Microbacterium Oxydans	n/a	n/a	no
Prokaryota	Stenotrophomonas Maltophilia	n/a	n/a	no
Prokaryota	Streptomyces Lateritius	n/a	n/a	no
Prokaryota	Serratia Marcescens	n/a	n/a	no
Eukaryota	Cladosporium Cladosporioides		GC-MS	no
Eukaryota	Cladosporium Herbarum		GC-MS	no
Eukaryota	Penicillium Spinulosum		GC-MS	no
Eukaryota	Tuber Borchii	None	None	yes
Eukaryota	Tuber Melanosporum	None	None	yes
Prokaryota	Lentilactobacillus Buchneri	maize silage	HS-SPME coupled with GC-TOF MS	no
Eukaryota	Zygosaccharomyces Rouxii	YPD medium	GC-MS	no
Eukaryota	Aureobasidium Pullulans	YPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar)	SPME-GC-MS	no
Eukaryota	Cryptococcus Wieringae	YPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar)	SPME-GC-MS	no
Eukaryota	Hanseniaspora Uvarum	YPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar)	SPME-GC-MS	no
Eukaryota	Pichia Kudriavzevii	YPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar)	SPME-GC-MS	no
Eukaryota	Pichia Fermentans	YPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar)	SPME-GC-MS	no
Eukaryota	Pichia Kluyveri	YPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar)	SPME-GC-MS	no
Eukaryota	Pichia Membranifaciens	YPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar)	SPME-GC-MS	no
Eukaryota	Saccharomyces Paradoxus	YPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar)	SPME-GC-MS	no
Eukaryota	Torulaspora Delbrueckii	YPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar)	SPME-GC-MS	no
Eukaryota	Pichia Anomala	YPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar)	SPME-GC-MS	no
Eukaryota	Metschnikowia Pulcherrima	YPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar)	SPME-GC-MS	no
Prokaryota	Staphylococcus Equorum	MOLP	HS-SPME-GC/MS	no
Prokaryota	Peribacillus Sp.	MOLP	HS-SPME-GC/MS	no
Prokaryota	Bacillus Velezensis	MOLP	HS-SPME-GC/MS	no
Prokaryota	Bacillus Subtilis	Tryptone soy broth (TSB)	HPLC	no

2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one

Compound Details

Synonymous names

CARVONE

99-49-0

2-methyl-5-(prop-1-en-2-yl)cyclohex-2-enone

Karvon

dl-Carvone

1-Carvone

p-Mentha-6,8-dien-2-one

2-Methyl-5-isopropenyl-2-cyclohexenone

Carvol

Carvone (natural)

Carvone [ISO]

D-Cavone

limonen-6-one

FEMA Number 2249

6,8(9)-p-Menthadien-2-one

6,8-p-Menthadien-2-on

NCI-C55867

2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one

(+-)-Carvone

(+/-)-carvone

FEMA No. 2249

2-Cyclohexen-1-one, 2-methyl-5-(1-methylethenyl)-

HSDB 707

Carvon

2-Methyl-5-(1-methylethenyl)-2-cyclohexen-1-one

UNII-75GK9XIA8I

NSC 6275

EINECS 202-759-5

75GK9XIA8I

delta(sup 6,8)-(9)-terpadienone-2

BRN 1364206

CHEBI:38265

AI3-08877

p-mentha-1(6),8-dien-2-one

NSC-6275

CARVONE, DL-

delta-1-Methyl-4-isopropenyl-6-cyclohexen-2-one

6,8-p-Menthadien-2-one

2-Methyl-5-(1-methylethenyl)-2-cyclohexene-1-one

2-methyl-5-(prop-1-en-2-yl)cyclohex-2-en-1-one

CARVONE, (+-)-

CARVONE, (+/-)-

DTXSID8047426

NSC6275

(RS)-5-isopropenyl-2-methylcyclohex-2-en-1-one

4-07-00-00316 (Beilstein Handbook Reference)

MFCD00062996

Carvone 100 microg/mL in Acetonitrile

5-isopropenyl-2-methylcyclohex-2-en-1-one

FEMA NO. 2249, (+/-)-

p-Mentha-6,8-dien-2-one, (R)-(-)-

2-methyl-5-(1-methyl-1-ethenyl)-2-cyclohexen-1-one

2-Cyclohexen-1-one, 2-methyl-5-(1-methylethenyl)-, (R)-

carvone, (+--)-

d-p-Mentha-1(6),8-dien-2-one

a carvone

.alpha.-Carvone

22327-39-5

CARVONE DL-FORM

CARVONE [HSDB]

CARVONE [INCI]

CARVONE [MI]

5-isopropenyl-2-methyl-cyclohex-2-en-1-one

NCIOpen2_001348

SCHEMBL39408

CARVONE DL-FORM [MI]

CHEMBL15676

DTXCID6027426

AMY4152

HMS1789N08

NSC93738

Tox21_302547

BBL010103

NSC-93738

STK801456

AKOS000121377

AKOS016843655

MCULE-6744252540

CAS-99-49-0

NCGC00256915-01

WLN: L6V BUTJ B1 EY1 & U1

.delta.(sup 6,8)-(9)-Terpadienone-2

AS-10471

NCI60_008753

SY010704

SY012922

SY274718

DB-054736

DB-338589

HY-108964

CS-0033814

NS00003597

EN300-16634

2-Methyl-5-(1-propen-2-yl)-2-cyclohexenone

O10834

(-)-2-Methyl-5-isopropenyl-2-cyclohexen-1-one

1-Methyl-4-isopropenyl-delta(6)-cyclohexen-2-one

A858458

Q416800

.delta.-1-Methyl-4-isopropenyl-6-cyclohexen-2-one

5-Isopropenyl-2-methyl-2-cyclohexen-1-one, (R)-

W-100036

Z56347241

Flavor and Extract Manufacturers' Association Number 2249

Microorganism:

Yes

IUPAC name

2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one

SMILES

CC1=CCC(CC1=O)C(=C)C

Inchi

InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)10(11)6-9/h4,9H,1,5-6H2,2-3H3

Formula

C₁₀H₁₄O

PubChem ID

7439

Molweight

150.22

LogP

2.4

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

terpenes ketones

CHEBI-ID

38265

Supernatural-ID

SN0373343

mVOC Specific Details

Boiling Point

Degree	Reference
230 °C peer reviewed

Volatilization

The Henry's Law constant for carvone is estimated as 7.73X10-5 atm-cu m/mole(SRC) using a fragment constant estimation method(1). This Henry's Law constant indicates that carvone 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 11 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 9 days(SRC). Carvone's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). Carvone has an estimated vapor pressure of 0.115 mm Hg(SRC), determined from a fragment constant method(3) and exists as a liquid under environmental conditions; therefore, carvone may volatilize from dry soil(SRC).

Soil Adsorption

Using a structure estimation method based on molecular connectivity indices(1), the Koc of carvone can be estimated to be 140(SRC). According to a classification scheme(2), this estimated Koc value suggests that carvone is expected to have high mobility in soil.

Massbank-Links

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP006601

Species emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Eukaryota	Candida Albicans		ATCC MYA-2876, American Type Culture Collection	Costa et al. 2020
Eukaryota	Candida Glabrata		ATCC 90030, American Type Culture Collection	Costa et al. 2020
Eukaryota	Candida Tropicalis		ATCC 750, American Type Culture Collection	Costa et al. 2020
Eukaryota	Saccharomyces Cerevisiae	NA	NA	Harris et al. 2021

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Eukaryota	Candida Albicans	YGC media	HS-SPME/GC-GC-ToFMS	no
Eukaryota	Candida Glabrata	YGC media	HS-SPME/GC-GC-ToFMS	no
Eukaryota	Candida Tropicalis	YGC media	HS-SPME/GC-GC-ToFMS	no
Eukaryota	Saccharomyces Cerevisiae	malt extract broth	HS-SPME with GC-MS	no

1-(4-aminophenyl)ethanone

Compound Details

Synonymous names

4'-Aminoacetophenone

99-92-3

4-Aminoacetophenone

1-(4-Aminophenyl)ethanone

p-Aminoacetophenone

4-ACETYLANILINE

p-Acetylaniline

Ethanone, 1-(4-aminophenyl)-

p-Aminoacetylbenzene

1-(4-Aminophenyl)Ethan-1-One

Acetophenone, 4'-amino-

Acetophenone, p-amino-

p-Aminoacetofenonu

USAF EK-631

NSC 3242

MFCD00007896

1-(4-Aminophenyl)-ethanone

1S58KH902I

NSC-3242

Acetophenone, 4-amino-

p-Aminoacetofenonu [Polish]

4'-aminoacetophenon

p-amino acetophenone

CCRIS 5061

HSDB 2711

1-acetyl-4-aminobenzene

EINECS 202-801-2

BRN 0471493

UNII-1S58KH902I

4-acetylanilin

AI3-01092

p-aminoacetophenon

p-amino-acetophenone

4-acetyl phenylamine

4-amino acetophenone

para-amino acetophenone

4'-Amino acetophenone

4-AMINO-ACETOPHENON

WLN: ZR DV1

1-(4-aminophenyl) ethanone

4'-Aminoacetophenone, 99%

4-14-00-00100 (Beilstein Handbook Reference)

SCHEMBL223335

4-ACETYLANILINE [HSDB]

CHEMBL3278329

DTXSID6052669

SCHEMBL12918413

NSC3242

BCP30575

STR00944

STL181959

AKOS000119076

CS-W009534

HY-W008818

MCULE-4764145437

PS-4587

SB75393

BP-13068

SY011145

A0251

NS00009372

4 inverted exclamation mark -Aminoacetophenone

EN300-17971

F11286

p-Aminoacetophenone; 1-(4-Aminophenyl)-ethanone

A846101

AC-907/25014209

W-100008

Q27252822

Z57127377

F2146-0311

CLENBUTEROL HYDROCHLORIDE IMPURITY D [EP IMPURITY]

InChI=1/C8H9NO/c1-6(10)7-2-4-8(9)5-3-7/h2-5H,9H2,1H

4'-Aminoacetophenone, for spectrophotometric det. of Ce, Pd, >=98.0% (NT)

4'-Aminoacetophenone, Pharmaceutical Secondary Standard; Certified Reference Material

1-(4-Aminophenyl)ethanone;p-Aminoacetophenone; 1-Acetyl-4-aminobenzene; 4-Acetylaniline; 4-Acetylphenylamine;Clenbuterol Impurity D

Microorganism:

Yes

IUPAC name

1-(4-aminophenyl)ethanone

SMILES

CC(=O)C1=CC=C(C=C1)N

Inchi

InChI=1S/C8H9NO/c1-6(10)7-2-4-8(9)5-3-7/h2-5H,9H2,1H3

Formula

C₈H₉NO

PubChem ID

7468

Molweight

135.16

LogP

0.8

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

aromatic ketones amines aromatic compounds benzenoids ketones nitrogen compounds

Supernatural-ID

SN0112074

mVOC Specific Details

Boiling Point

Degree	Reference
294 °C peer reviewed

Volatilization

The Henry's Law constant for 4-acetylaniline is estimated as 4.4X10-9 atm-cu m/mole(SRC) using a fragment constant estimation method(1). This Henry's Law constant indicates that 4-acetylaniline is expected to be essentially nonvolatile from water and moist soil surfaces(2). 4-Acetylaniline is not expected to volatilize from dry soil surfaces(SRC) based upon an estimated vapor pressure of 4.3X10-4 mm Hg(SRC), determined from a fragment constant method(3).

Soil Adsorption

The Koc of 4-acetylaniline is estimated as 25(SRC), using a log Kow of 0.83(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that 4-acetylaniline is expected to have very high mobility in soil. However, aromatic amines are expected to bind strongly to humus or organic matter in soils due to the high reactivity of the aromatic amino group(4,5), suggesting that mobility may be much lower in some soils(SRC). The initial bonding reaction is followed by a slower and much less reversible reaction believed to represent the addition of the amine to quinoidal structures followed by oxidation of the product to give an amino-substituted quinone; these processes represent pathways by which aromatic amines may be converted to latent forms in the biosphere(6).

Massbank-Links

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP005629

Species emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Prokaryota	Pseudomonas Sp.	antifungal activity against Thielaviopsis ethacetica mycelial growth	Brazilian Biorenewables National Laboratory – LNBR/CNPEM Microorganism Collection, Campinas, SP; isolatedfrom soil and roots of highly productive sugarcane-producing regions; Brazil	Freitas et al. 2022

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Prokaryota	Pseudomonas Sp.	LB media	HS-SPME/GC-MS	no

1-phenylpropan-2-one

Mass-Spectra

Compound Details

Synonymous names

Phenylacetone

1-phenylpropan-2-one

1-Phenyl-2-propanone

103-79-7

Benzyl methyl ketone

Methyl benzyl ketone

Phenyl-2-propanone

1-Phenylacetone

2-Propanone, 1-phenyl-

3-Phenyl-2-propanone

Phenylmethyl methyl ketone

phenyl acetone

1-phenyl-propan-2-one

136675-26-8

phenylaceton

O7IZH10V9Y

CHEMBL3800510

NSC-9827

NSC 9827

Phenylacetone, 99%

EINECS 203-144-4

UNII-O7IZH10V9Y

(phenyl)acetone

AI3-02938

DEA No. 8501

methylbenzyl ketone

phenyl 2-propanone

1-phenyl propanedione

1-Phenylpropane-2-one

PHENYLACETONE [MI]

SCHEMBL43943

ghl.PD_Mitscher_leg0.660

DTXSID1059280

SCHEMBL13341529

CHEBI:52052

HSDB 8385

NSC9827

Phenylacetone, analytical standard

BCP22277

BDBM50167968

STL373560

AKOS004905656

MCULE-2102027204

NS00017966

A800807

Q418831

AMFETAMINE SULFATE IMPURITY B [EP IMPURITY]

InChI=1/C9H10O/c1-8(10)7-9-5-3-2-4-6-9/h2-6H,7H2,1H

Microorganism:

Yes

IUPAC name

1-phenylpropan-2-one

SMILES

CC(=O)CC1=CC=CC=C1

Inchi

InChI=1S/C9H10O/c1-8(10)7-9-5-3-2-4-6-9/h2-6H,7H2,1H3

Formula

C₉H₁₀O

PubChem ID

7678

Molweight

134.17

LogP

1.4

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

aromatic compounds aromatic ketones ketones benzenoids

CHEBI-ID

52052

Supernatural-ID

SN0301338

mVOC Specific Details

Boiling Point

Degree	Reference
214 °C peer reviewed

Volatilization

The Henry's Law constant for phenyl 2-propanone is estimated as 4.0X10-6 atm-cu m/mole(SRC) using a fragment constant estimation method(1). This Henry's Law constant indicates that phenyl 2-propanone 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 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 80 days(SRC). Phenyl 2-propanone's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). Phenyl 2-propanone has an estimated vapor pressure of 0.16 mm Hg(SRC), determined from a fragment constant method(3) and exists as a liquid under environmental conditions; therefore, phenyl 2-propanone may volatilize from dry soil.

Soil Adsorption

The Koc of phenyl 2-propanone is estimated as 80(SRC), using a log Kow of 1.44(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that phenyl 2-propanone is expected to have high mobility in soil.

Massbank-Links

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP002305

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP003654

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP007141

Species emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Prokaryota	Bacillus Sp.	antifungal activity against Fusarium solani	Rhizosphere soil of avocado	Guevara-Avendaño et al. 2019
Prokaryota	Klebsiella Pneumoniae		clinical isolate,bacteremic patients	Rees et al. 2017
Prokaryota	Pseudomonas Sp.	antifungal activity against Thielaviopsis ethacetica mycelial growth	Brazilian Biorenewables National Laboratory – LNBR/CNPEM Microorganism Collection, Campinas, SP; isolatedfrom soil and roots of highly productive sugarcane-producing regions; Brazil	Freitas et al. 2022
Eukaryota	Candida Albicans		ATCC MYA-2876, American Type Culture Collection	Costa et al. 2020
Eukaryota	Candida Glabrata		ATCC 90030, American Type Culture Collection	Costa et al. 2020
Eukaryota	Candida Tropicalis		ATCC 750, American Type Culture Collection	Costa et al. 2020
Prokaryota	Staphylococcus Epidermidis		American Type Culture Collection	Jenkins and Bean 2020
Prokaryota	Streptomyces Philanthi	antifungal activity against Aspergillus parasiticus TISTR 3276 and Aspergillus flavus PSRDC-4	NA	Boukaew and Prasertsan 2020
Prokaryota	Coraliitalea Coralii		isolate from the algal Chromera velia CCAP 1602/1	Koteska et al. 2023
Prokaryota	Litoreibacter Sp.		isolate from the algal Chromera velia CCAP 1602/1	Koteska et al. 2023
Prokaryota	Citrobacter Freundii		American Type Culture Collection	Robacker and Bartelt 1997
Prokaryota	Klebsiella Pneumoniae		American Type Culture Collection	Robacker and Bartelt 1997
Eukaryota	Pleurotus Cystidiosus	na	na	Usami et al. 2014
Prokaryota	Streptomyces Sp.	n/a	NA	Schulz and Dickschat 2007
Prokaryota	Klebsiella Sp.	n/a	NA	Schulz and Dickschat 2007
Prokaryota	Streptomyces Sp.	n/a	NA	Dickschat et al. 2005_2
Prokaryota	Serratia Plymuthica	n/a	NA	Weise et al. 2014
Prokaryota	Serratia Proteamaculans	n/a	NA	Weise et al. 2014
Prokaryota	Serratia Marcescens	n/a	NA	Weise et al. 2014
Prokaryota	Serratia Odorifera	n/a	NA	Weise et al. 2014
Prokaryota	Pseudochrobactrum Saccharolyticum	Nematicidal activity	cow dung	XU et al. 2015
Prokaryota	Wautersiella Falsenii	Nematicidal activity	cow dung	XU et al. 2015
Prokaryota	Arthrobacter Nicotianae	Nematicidal activity	cow dung	XU et al. 2015
Prokaryota	Achromobacter Xylosoxidans	Nematicidal activity	cow dung	XU et al. 2015

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Prokaryota	Bacillus Sp.	LB agar	SPME-GC-MS	no
Prokaryota	Klebsiella Pneumoniae	BHI, LB, MHB, TSB	SPME / GCxGC-TOFMS	no
Prokaryota	Pseudomonas Sp.	LB media, DYGS media	HS-SPME/GC-MS	no
Prokaryota	Pseudomonas Sp.	LB media	HS-SPME/GC-MS	no
Eukaryota	Candida Albicans	YGC media	HS-SPME/GC-GC-ToFMS	no
Eukaryota	Candida Glabrata	YGC media	HS-SPME/GC-GC-ToFMS	no
Eukaryota	Candida Tropicalis	YGC media	HS-SPME/GC-GC-ToFMS	no
Prokaryota	Staphylococcus Epidermidis	BHI media	HS-SPME/GC×GC-TOFMS	no
Prokaryota	Streptomyces Philanthi	sterile wheat seeds	GC-MS	no
Prokaryota	Coraliitalea Coralii	marine broth agar	OSSA/GC-MS	no
Prokaryota	Litoreibacter Sp.	marine broth agar	OSSA/GC-MS	no
Prokaryota	Citrobacter Freundii	tryptic soy broth	SPME, GC-MS	yes
Prokaryota	Klebsiella Pneumoniae	tryptic soy broth	SPME, GC-MS	yes
Eukaryota	Pleurotus Cystidiosus	na	GC/MS, GC-O, AEDA	no
Prokaryota	Streptomyces Sp.	n/a	n/a	no
Prokaryota	Klebsiella Sp.	n/a	n/a	no
Prokaryota	Serratia Plymuthica	NBII	Headspace trapping/ GC-MS	no
Prokaryota	Serratia Proteamaculans	NBII	Headspace trapping/ GC-MS	no
Prokaryota	Serratia Marcescens	NBII	Headspace trapping/ GC-MS	no
Prokaryota	Serratia Odorifera	NBII	Headspace trapping/ GC-MS	no
Prokaryota	Pseudochrobactrum Saccharolyticum	LB liquid	SPME-GC/MS	no
Prokaryota	Wautersiella Falsenii	LB liquid	SPME-GC/MS	no
Prokaryota	Arthrobacter Nicotianae	LB liquid	SPME-GC/MS	no
Prokaryota	Achromobacter Xylosoxidans	LB liquid	SPME-GC/MS	no

Heptan-3-one

Mass-Spectra

Compound Details

Synonymous names

3-Heptanone

Heptan-3-one

106-35-4

Butyl ethyl ketone

n-Butyl ethyl ketone

Aethylbutylketon

Ethylbutylcetone

Ethyl n-butyl ketone

ETHYL BUTYL KETONE

Ethylbutylketon

Etilbutilchetone

Ethyl-n-butyl ketone

Eptan-3-one

Heptan-3-on

FEMA No. 2545

Ethyl butyl ketone 3-Heptanone

Aethylbutylketon [German]

NSC 8448

n-Heptan-3-one

Heptan-3-on [Dutch, German]

n-C4H9COC2H5

10GA6SR3AT

NSC-8448

Aethylbutylketon (german)

Hexanone, methyl-

Heptan-3-on (DUTCH, GERMAN)

Ethylbutylketon [Dutch]

Eptan-3-one [Italian]

Ethylbutylcetone [French]

Etilbutilchetone [Italian]

HSDB 1816

EINECS 203-388-1

UNII-10GA6SR3AT

BRN 0506161

AI3-19684

3-Oxoheptane

MFCD00009483

3-Heptanone, 96%

3-Heptanone, 98%

3-HEPTANONE [FCC]

3-HEPTANONE [FHFI]

3-HEPTANONE [HSDB]

4-01-00-03321 (Beilstein Handbook Reference)

SCHEMBL105902

WLN: 4V2

DTXSID2047438

Fehling's reagent II for sugars

3-Heptanone, analytical standard

CHEBI:50139

FEMA 2545

NSC8448

BBL011476

LMFA12000047

STL146588

AKOS005721019

MCULE-7758340382

VS-02958

H0038

NS00012040

EN300-72299

D90783

A801423

J-512587

Q1287838

Z406378226

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

Microorganism:

Yes

IUPAC name

heptan-3-one

SMILES

CCCCC(=O)CC

Inchi

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

Formula

C₇H₁₄O

PubChem ID

7802

Molweight

114.19

LogP

1.8

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

ketones

CHEBI-ID

50139

Supernatural-ID

SN0244540

mVOC Specific Details

Boiling Point

Degree	Reference
147 °C peer reviewed

Volatilization

The Henry's Law constant for 3-heptanone is estimated as 9.1X10-5 atm-cu m/mole(SRC) derived from its vapor pressure, 2.6 mm Hg(1), and water solubility, 4,300 mg/L(2). This Henry's Law constant indicates that 3-heptanone is expected to volatilize from water surfaces(3). Based on this Henry's Law constant, the volatilization half-life from a model river (1 m deep, flowing 1 m/sec, wind velocity of 3 m/sec)(3) is estimated as 13 hours(SRC). The volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec)(3) is estimated as 7.4 days(SRC). 3-Heptanone's estimated Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). The potential for volatilization of 3-heptanone from dry soil surfaces may exist(SRC) based upon its vapor pressure(1).
Literature: (1) Daubert TE, Danner RP; Physical & Thermodynamic Properties of Pure Chemicals Supplement NY: Hemisphere Pub Corp (1993) (2) Flick EW; Industrial Solvents Handbook 4th ed. Noyes Data Corp., Park Ridge, NJ p. 661 (1991) (3) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990)

Soil Adsorption

The Koc of 3-heptanone is estimated as 44(SRC), using a water solubility of 4,300 mg/L(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that 3-heptanone is expected to have very high mobility in soil.
Literature: (1) Flick EW; Industrial Solvents Handbook 4th ed. Noyes Data Corp., Park Ridge, NJ p. 661 (1991) (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
2.6 mm Hg at 20 deg C	Daubert, T.E., R.P. Danner. Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, D.C.: Taylor and Francis, 1989.

MS-Links

MS-MS Spectrum 83266

MS-MS Spectrum 144823

MS-MS Spectrum 83265

MS-MS Spectrum 144822

MS-MS Spectrum 83267

MS-MS Spectrum 144824

Massbank-Links

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP000268

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP006453

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP008842

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP009756

Species emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Prokaryota	Pseudomonas Aeruginosa	NA	NA	Bean et al. 2016
Eukaryota	Aspergillus Niger	NA	NA	Costa et al. 2016
Eukaryota	Candida Albicans	NA	NA	Costa et al. 2016
Eukaryota	Penicillium Chrysogenum	NA	NA	Costa et al. 2016
Prokaryota	Mycobacterium Tuberculosis	NA	NA	Phillips et al. 2007
Prokaryota	Klebsiella Pneumoniae		NA	Rees et al. 2017
Eukaryota	Metschnikowia Fructicola	NA	NA	Ljunggren et al. 2019

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Prokaryota	Pseudomonas Aeruginosa	LB-Lennox	SPME/GC-MS	no
Eukaryota	Aspergillus Niger	Yeast Glucose Chloramphenicol	SPME/GCxGC-MS	no
Eukaryota	Candida Albicans	Yeast Glucose Chloramphenicol	SPME/GCxGC-MS	no
Eukaryota	Penicillium Chrysogenum	Yeast Glucose Chloramphenicol	SPME/GCxGC-MS	no
Prokaryota	Mycobacterium Tuberculosis	VersaTREK	TD/GC-MS	no
Prokaryota	Klebsiella Pneumoniae	LB	SPME / GCxGC-TOFMS	no
Eukaryota	Metschnikowia Fructicola	liquid YPD medium	GC-MS	no

Results for: chemical Classification: ketones

2-oxopentanedioic Acid

Compound Details

mVOC Specific Details

3-hydroxybutan-2-one

Compound Details

mVOC Specific Details

Propan-2-one

Compound Details

mVOC Specific Details

Butane-2,3-dione

Compound Details

mVOC Specific Details

2-oxopropanal

Compound Details

mVOC Specific Details

2-oxo-3-phenylpropanoic Acid

Compound Details

mVOC Specific Details

1,7,7-trimethylbicyclo[2.2.1]heptan-2-one

Compound Details

mVOC Specific Details

Diphenylmethanone

Compound Details

mVOC Specific Details

3,5,5-trimethylcyclohex-2-en-1-one

Compound Details

mVOC Specific Details

Butan-2-one

Compound Details

mVOC Specific Details

But-3-en-2-one

Compound Details

mVOC Specific Details

1-thiophen-2-ylethanone

Compound Details

mVOC Specific Details

3-methyl-6-propan-2-ylcyclohex-2-en-1-one

Compound Details

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1-phenylpropan-1-one

Compound Details

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Pentan-3-one

Compound Details

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1-phenylethanone

Compound Details

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2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one

Compound Details

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1-(4-aminophenyl)ethanone

Compound Details

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1-phenylpropan-2-one

Compound Details

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Heptan-3-one

Compound Details

mVOC Specific Details

Results for:
chemical Classification: ketones