Results for:
Species: Rhodosporidiobolus lusitaniae

Signature

1,4-xylene

Mass-Spectra

Compound Details

Synonymous names

P-XYLENE

1,4-Dimethylbenzene

Para-Xylene

106-42-3

1,4-Xylene

p-Methyltoluene

p-Dimethylbenzene

p-Xylol

Benzene, 1,4-dimethyl-

4-Xylene

4-Methyltoluene

Chromar

Scintillar

1,4-Dimethylbenzol

paraxylene

CCRIS 910

NSC 72419

HSDB 136

EINECS 203-396-5

UNII-6WAC1O477V

6WAC1O477V

DTXSID2021868

CHEBI:27417

AI3-52255

NSC-72419

68650-36-2

CHEMBL31561

p-Xylene-alpha,alpha'-13C2

DTXCID701868

EC 203-396-5

MFCD00008556

Xylene, p-

Benzene, p-dimethyl-

p-Xylenes

Xylene, p-isomer

PXY

p-Xylol (DOT)

1,4-dimethyl benzene

1,4-dimethyl-benzene

P-XYLENE [MI]

4-XYLENE [HSDB]

bmse000834

p-Xylene, analytical standard

BENZENE,1,4-DIMETHYL

WLN: 1R D1

p-Xylene, anhydrous, >=99%

p-Xylene, for synthesis, 99%

DTXSID90178045

187l

p-Xylene, for HPLC, >=99%

p-Xylene, ReagentPlus(R), 99%

NSC72419

p-Xylene 10 microg/mL in Methanol

Tox21_201113

BDBM50008567

Benzene, 1,2(or 1,4)-dimethyl-

c0083

STL264212

AKOS000121124

MCULE-3769448716

p-Xylene 5000 microg/mL in Methanol

p-Xylene, purum, >=98.0% (GC)

NCGC00091661-01

NCGC00091661-02

NCGC00258665-01

68411-39-2

CAS-106-42-3

p-Xylene, SAJ first grade, >=99.0%

p-Xylene [UN1307] [Flammable liquid]

p-Xylene, SAJ special grade, >=99.0%

NS00001217

S0649

X0014

X0044

EN300-24549

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

C06756

J-001588

J-524068

Q3314420

F0001-0120

Z199056432

InChI=1/C8H10/c1-7-3-5-8(2)6-4-7/h3-6H,1-2H

p-Xylene, Pharmaceutical Secondary Standard; Certified Reference Material

136777-61-2

25951-90-0

Microorganism:

Yes

IUPAC name

1,4-xylene

SMILES

CC1=CC=C(C=C1)C

Inchi

InChI=1S/C8H10/c1-7-3-5-8(2)6-4-7/h3-6H,1-2H3

Formula

C₈H₁₀

PubChem ID

7809

Molweight

106.16

LogP

3.2

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

aromatic compounds alkylbenzenes benzenoids

CHEBI-ID

27417

Supernatural-ID

SN0378172

mVOC Specific Details

Boiling Point

Degree	Reference
138.3 °C peer reviewed

Volatilization

The Henry's Law constant for 4-xylene is measured as 6.90X10-3 atm-cu m/mole(1). This Henry's Law constant indicates that 4-xylene is expected to volatilize rapidly from water surfaces(2). Based on this Henry's Law constant, the volatilization half-life from a model river (1 m deep, flowing 1 m/sec, wind velocity of 3 m/sec)(2) is estimated as 3.1 hours(SRC). The volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec)(2) is estimated as 4.1 days(SRC). 4-Xylene's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). 4-Xylene is expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 8.84 mm Hg(3).
Literature: (1) Foster P et al; Fresen Environ Bull 3: 318-323 (1994) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (3) Chao J et al; J Phys Chem Ref Data 12: 1033-63 (1983)

Soil Adsorption

Koc values of 246 and 540 have been measured for 4-xylene in silt and sandy loam soils respectively(1). A Koc value of 204 was measured for 4-xylene using sandy aquifer materials(2). A median experimental Koc value of 295 has also been reported(3). According to a classification scheme(4), these Koc values suggest that 4-xylene is expected to have moderate to low mobility in soil. A soil leaching column study estimated a 4-xylene Koc of 331 using a chromatographic methodology(5). Another soil column leaching study estimated a Koc range of 118-298 based on HPLC measurement(6).
Literature: (1) Walton BT et al; J Environ Qual 21: 552-558 (1992) (2) Abdul AS et al; Hazard Waste & Hazard Mater 4: 211-22 (1987) (3) Schuurmann G et al; Environ Sci Technol 40: 7005-7011 (Supporting information) (2006) (4) Swann RL et al; Res Rev 85: 17-28 (1983) (5) Xu F et al; J Environ Qual 30: 1618-1623 (2001) (6) ECHA; Search for Chemicals. p-Xylene (CAS 106-42-3) Registered Substances Dossier. European Chemical Agency; Available from, as of June 27, 2016: http://echa.europa.eu/

Vapor Pressure

Pressure	Reference
8.84 mm Hg at 25 deg C	Chao J et al; J Phys Chem Ref Data 12: 1033-66 (1983)

MS-Links

MS-MS Spectrum 118341

MS-MS Spectrum 61751

MS-MS Spectrum 118343

MS-MS Spectrum 118342

MS-MS Spectrum 61750

MS-MS Spectrum 61749

1D-NMR-Links

1D NMR Spectrum 2088 - JEOL 300 MHz 1H NMR

1D NMR Spectrum 2782 - Varian 25.16 MHz 13C NMR

Massbank-Links

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP000209

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP001535

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP012248

Species emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Prokaryota	Bacillus Subtilis		isolate from rhizosphere of potato in Shandong and Hebei Province in China	Zhang et al. 2020
Prokaryota	Staphylococcus Epidermidis		American Type Culture Collection	Jenkins and Bean 2020
Prokaryota	Escherichia Coli		NA	Celeiro et al. 2020
Prokaryota	Proteus Mirabilis		NA	Celeiro et al. 2020
Prokaryota	Pseudomonas Aeruginosa		NA	Celeiro et al. 2020
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
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	Burkholderia Tropica	n/a	NA	Tenorio-Salgado et al. 2013
Eukaryota	Fusarium Graminearum	n/a	NA	Busko et al. 2014
Eukaryota	Trichoderma Pseudokoningii	n/a	NA	Wheatley et al. 1997
Eukaryota	Paecilomyces Variotii	na	compost, soils, food products	Sunesson et al. 1995
Prokaryota	Serratia Proteamaculans	n/a	NA	Ercolini et al. 2009
Prokaryota	Carnobacterium Divergens	n/a	NA	Ercolini et al. 2009
Prokaryota	Pseudomonas Fragi	n/a	NA	Ercolini et al. 2009
Prokaryota	Lentilactobacillus Buchneri	NA	NA	Squara et al. 2022
Prokaryota	Lacticaseibacillus Paracasei	NA	NA	Squara et al. 2022
Eukaryota	Hanseniaspora Uvarum	NA	NA	Ge et al. 2021
Eukaryota	Saccharomycopsis Crataegensis	NA	NA	Ge et al. 2021
Eukaryota	Metschnikowia Pulcherrima	NA	NA	Ge et al. 2021
Eukaryota	Pichia Kluyveri	NA	NA	Ge et al. 2021
Eukaryota	Rhodosporidiobolus Lusitaniae	NA	NA	Ge et al. 2021
	Kluyveromyces Marxianus			Ji et al. 2024

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Prokaryota	Bacillus Subtilis	LB media	HS-SPME/GC-MS	yes
Prokaryota	Staphylococcus Epidermidis	BHI media, MHB media	HS-SPME/GC×GC-TOFMS	no
Prokaryota	Escherichia Coli		SPME/GC-MS	no
Prokaryota	Proteus Mirabilis		SPME/GC-MS	no
Prokaryota	Pseudomonas Aeruginosa		SPME/GC-MS	no
Eukaryota	Tuber Aestivum	n/a	Headspace solid-phase microextraction (HS-SPME) combined with 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	Burkholderia Tropica	Potato dextrose agar	Headspace trapping/ GC-MS	no
Eukaryota	Fusarium Graminearum	yeast extract sucrose agar	SPME/GC-MS	no
Eukaryota	Trichoderma Pseudokoningii	Malt extract	GC/MS	no
Eukaryota	Paecilomyces Variotii	DG18,MEA	GC/MS	no
Prokaryota	Serratia Proteamaculans	n/a	n/a	no
Prokaryota	Carnobacterium Divergens	n/a	n/a	no
Prokaryota	Pseudomonas Fragi	n/a	n/a	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	Hanseniaspora Uvarum	grape juice	LC-15C HPLC	no
Eukaryota	Saccharomycopsis Crataegensis	grape juice	LC-15C HPLC	no
Eukaryota	Metschnikowia Pulcherrima	grape juice	LC-15C HPLC	no
Eukaryota	Pichia Kluyveri	grape juice	LC-15C HPLC	no
Eukaryota	Rhodosporidiobolus Lusitaniae	grape juice	LC-15C HPLC	no
	Kluyveromyces Marxianus	Sauce Meat during Storage	SPME–GC–MS	no

Pentanoic Acid

Mass-Spectra

Compound Details

Synonymous names

Valeric acid

PENTANOIC ACID

n-Valeric acid

109-52-4

n-Pentanoic acid

Valerianic acid

1-Butanecarboxylic acid

Propylacetic acid

Butanecarboxylic acid

pentoic acid

Kyselina valerova

VALERIC ACID, N-

Valeric acid, normal

Valeriansaeure

n-Pentanoate

FEMA No. 3101

Kyselina valerova [Czech]

NSC 406833

HSDB 5390

n-Valerate

UNII-GZK92PJM7B

GZK92PJM7B

1-pentanoic acid

EINECS 203-677-2

n-BuCOOH

BRN 0969454

Pentanoic--d4 Acid

DTXSID7021655

CHEBI:17418

AI3-08657

Pentanoic acid-1-13C

64118-37-2

n-C4H9COOH

MFCD00004413

NSC-406833

CH3-[CH2]3-COOH

DTXCID801655

EC 203-677-2

4-02-00-00868 (Beilstein Handbook Reference)

NCGC00183281-01

C5:0

CH3-(CH2)3-COOH

VALERIC ACID (MART.)

VALERIC ACID [MART.]

VALERICACID

CAS-109-52-4

SHF

VALPROIC ACID IMPURITY A (EP IMPURITY)

VALPROIC ACID IMPURITY A [EP IMPURITY]

Butane-1-carboxylic acid

pentoate

Valerianate

Valeriansaure

Butanecarboxylate

1-pentanoate

1ylv

Pentanoic Acid; Valproic Acid Imp. A (EP); Valeric Acid; Valproic Acid Impurity A

1-Butanecarboxylate

Valeric acid normal

Valeric acid, 99%

Valeric acid, >=99%

bmse000345

Pentanoic acid Valeric acid

SCHEMBL5886

VALERIC ACID [FCC]

WLN: QV4

VALERIC ACID [FHFI]

N-VALERIC ACID [MI]

MLS001066335

PENTANOIC ACID [HSDB]

Pentanoic Acid (Valeric Acid)

CHEMBL268736

GTPL1061

DTXSID70217623

Valeric acid ( Pentanoic acid )

Valeric acid, analytical standard

HMS2267A03

HY-N6056

Tox21_113414

Tox21_201561

Tox21_303030

FA 5:0

LMFA01010005

NSC406833

STL169350

Valeric acid, >=99%, FCC, FG

AKOS000118960

DB02406

MCULE-2333640078

NCGC00183281-02

NCGC00183281-03

NCGC00256597-01

NCGC00259110-01

BS-42203

SMR000471834

CS-0032261

NS00003555

V0003

EN300-19254

Valeric acid, pharmaceutical impurity standard

C00803

Q407796

J-002298

F2191-0105

Z104473312

InChI=1/C5H10O2/c1-2-3-4-5(6)7/h2-4H2,1H3,(H,6,7

67291-18-3

Microorganism:

Yes

IUPAC name

pentanoic acid

SMILES

CCCCC(=O)O

Inchi

InChI=1S/C5H10O2/c1-2-3-4-5(6)7/h2-4H2,1H3,(H,6,7)

Formula

C₅H₁₀O₂

PubChem ID

7991

Molweight

102.13

LogP

1.4

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

acids carboxylic acids organic acids

CHEBI-ID

17418

Supernatural-ID

SN0252634

mVOC Specific Details

Boiling Point

Degree	Reference
186 °C peer reviewed

Volatilization

The Henry's Law constant for n-pentanoic acid is 4.72X10-7 atm-cu m/mole(1). This Henry's Law constant indicates that n-pentanoic acid is expected to be essentially nonvolatile from water surfaces(2). Volatilization of the ionized form from water surfaces is not expected to be an important fate process(SRC). Pentanoic acid is not expected to volatilize from dry soil surfaces(SRC) based upon an estimated vapor pressure of 1.96X10-1 mm Hg(3).
Literature: (1) Khan I et al; J Atmos Chem 22:285-302 (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) Daubert TE, Danner RP; Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, DC: Taylor and Francis (1989)

Soil Adsorption

The Koc of n-pentanoic acid is estimated as 140(SRC), using a log Kow of 1.39(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that n-pentanoic acid is expected to have high mobility in soil. In aqueous solution, n-pentanoic acid adsorbed 15.4 and 37.9% onto the clay minerals kaolinite and montmorillonite, respectively, after 144 hours at 22 deg C(4). The pKa of n-pentanoic acid is 4.84(5), indicating that this compound will partially exist in the anion form in the environment and anions generally do not adsorb more strongly to soils containing organic carbon and clay than their neutral counterparts(6).
Literature: (1) Hansch C et al; Exploring QSAR. Hydrophobic, Electronic, and Stearic 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: 23 (1983) (4) Hemphill L, Swanson WS; Sorption of Organic Acids by Pure Clay Minerals in Aqueous Solution, Proc of the 18th Industrial Waste Conf, Eng Bull Purdue U, Lafayette, IN 18: 204-17 (1964) (5) Dean JA; Handbook of Organic Chemistry; New York, NY: McGraw-Hill, Inc pp. 8-45 (1987) (6) Doucette WJ; pp. 141-188 in Handbook of Property Estimation Methods for Chemicals. Boethling RS, Mackay D, eds. Boca Raton, FL: Lewis Publ (2000)

Vapor Pressure

Pressure	Reference
1.96X10-1 mm Hg at 25 deg C (est)	Daubert, T.E., R.P. Danner. Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, D.C.: Taylor and Francis, 1989.

MS-Links

MS-MS Spectrum 1254 - Quattro_QQQ 25V Positive delivery=Flow_Injection analyzer=Triple_Quad

MS-MS Spectrum 179390

MS-MS Spectrum 4791 - LC-ESI-QQ (API3000, Applied Biosystems) 40V Negative

MS-MS Spectrum 181718

MS-MS Spectrum 4788 - LC-ESI-QQ (API3000, Applied Biosystems) 10V Negative

MS-MS Spectrum 1253 - Quattro_QQQ 10V Positive delivery=Flow_Injection analyzer=Triple_Quad

MS-MS Spectrum 179388

MS-MS Spectrum 1255 - Quattro_QQQ 40V Positive delivery=Flow_Injection analyzer=Triple_Quad

MS-MS Spectrum 201714

MS-MS Spectrum 4789 - LC-ESI-QQ (API3000, Applied Biosystems) 20V Negative

MS-MS Spectrum 181716

MS-MS Spectrum 181717

MS-MS Spectrum 179389

MS-MS Spectrum 4787 - EI-B (HITACHI M-80B) Positive

MS-MS Spectrum 4790 - LC-ESI-QQ (API3000, Applied Biosystems) 30V Negative

MS-MS Spectrum 4792 - LC-ESI-QQ (API3000, Applied Biosystems) 50V Negative

MS-MS Spectrum 4786 - EI-B (HITACHI RMU-6M) Positive

1D-NMR-Links

1D NMR Spectrum 5046

1D NMR Spectrum 1586 - Varian 500 MHz 1H NMR

1D NMR Spectrum 5045

1D NMR Spectrum 2132 - JEOL 90 MHz 1H NMR

1D NMR Spectrum 2819 - Varian 25.16 MHz 13C NMR

Massbank-Links

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP008906

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP009179

Massbank Spectrum MSBNK-Keio_Univ-KO001991

Massbank Spectrum MSBNK-Keio_Univ-KO001992

Massbank Spectrum MSBNK-Keio_Univ-KO001993

Massbank Spectrum MSBNK-Keio_Univ-KO001994

Massbank Spectrum MSBNK-Keio_Univ-KO001995

Massbank Spectrum MSBNK-Metabolon-MT000004

Massbank Spectrum MSBNK-RIKEN_ReSpect-PS031301

Massbank Spectrum MSBNK-RIKEN_ReSpect-PS031302

Species emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Prokaryota	Burkholderia Cepacia	NA	NA	Dryahina et al. 2016
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
Eukaryota	Saccharomyces Cerevisiae		NA	Tejero Rioseras et al. 2017
Prokaryota	Pseudomonas Azotoformans	stimulate growth of Solanum tuberosum	isolate from Irish potato soils	Heenan-Daly et al. 2021
Eukaryota	Debaryomyces Hansenii	inhibitory and promoting effects on the growth of different microorganisms	isolate from Silene acaulis, Ny-Ålesund (Svalbard Archipelago, Arctic); CCTCC (China Center for Type Culture Collection, Wuhan, Hubei, China)	Niu et al. 2022
Eukaryota	Goffeauzyma Gilvescens	inhibitory and promoting effects on the growth of different microorganisms	isolate from Saxifraga cespitosa, Ny-Ålesund (Svalbard Archipelago, Arctic); CCTCC (China Center for Type Culture Collection, Wuhan, Hubei, China)	Niu et al. 2022
Eukaryota	Sporidiobolus Salmonicolor	inhibitory and promoting effects on the growth of different microorganisms	isolate from Saxifraga cespitosa, Ny-Ålesund (Svalbard Archipelago, Arctic); CCTCC (China Center for Type Culture Collection, Wuhan, Hubei, China)	Niu et al. 2022
Eukaryota	Cryptococcus Sp.	inhibitory and promoting effects on the growth of different microorganisms	isolate from Saxifraga cespitosa, Ny-Ålesund (Svalbard Archipelago, Arctic); CCTCC (China Center for Type Culture Collection, Wuhan, Hubei, China)	Niu et al. 2022
Eukaryota	Vishniacozyma Victoriae	inhibitory and promoting effects on the growth of different microorganisms	isolate from Dryas octopetala, Ny-Ålesund (Svalbard Archipelago, Arctic); CCTCC (China Center for Type Culture Collection, Wuhan, Hubei, China)	Niu et al. 2022
Eukaryota	Cystobasidium Laryngis	inhibitory and promoting effects on the growth of different microorganisms	isolate from Cerasticum arcticum, Ny-Ålesund (Svalbard Archipelago, Arctic); CCTCC (China Center for Type Culture Collection, Wuhan, Hubei, China)	Niu et al. 2022
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
Prokaryota	Clostridium Difficile		outbreak 2006 UK	Rees et al. 2016
Prokaryota	Clostridium Sp.	n/a	NA	Stotzky and Schenck 1976
Prokaryota	Porphyromonas Gingivalis	Inhibition of proliferation and cytokine production in Lymphocyte cells.	NA	Kurita-Ochiai et al. 1995
Prokaryota	Prevotella Loescheii	Inhibition of proliferation and cytokine production in Lymphocyte cells.	NA	Kurita-Ochiai et al. 1995
Prokaryota	Fusobacterium Nucleatum	Inhibition of proliferation and cytokine production in Lymphocyte cells.	NA	Kurita-Ochiai et al. 1995
Prokaryota	Clostridium Sporogenes	n/a	NA	Wiggins et al. 1985
Prokaryota	Porphyromonas Gingivalis	n/a	NA	Kurita-Ochiai et al. 1995
Prokaryota	Prevotella Loescheii	n/a	NA	Kurita-Ochiai et al. 1995
Prokaryota	Fusobacterium Nucleatum	n/a	NA	Kurita-Ochiai et al. 1995
Prokaryota	Fusobacterium Simiae		clinical exudates	Julak et al. 2003
Prokaryota	Fusobacterium Necrophorum		clinical exudates	Julak et al. 2003
Prokaryota	Peptococcus Niger		clinical exudates	Julak et al. 2003
Prokaryota	Peptostreptococcus Anaerobius		clinical exudates	Julak et al. 2003
Prokaryota	Peptostreptococcus Asaccharolyticus		clinical exudates	Julak et al. 2003
Prokaryota	Peptostreptococcus Prevotii		clinical exudates	Julak et al. 2003
Eukaryota	Candida Albicans		clinical exudates	Julak et al. 2003
Prokaryota	Lentilactobacillus Buchneri	NA	NA	Squara et al. 2022
Eukaryota	Hanseniaspora Uvarum	NA	NA	Ge et al. 2021
Eukaryota	Saccharomycopsis Crataegensis	NA	NA	Ge et al. 2021
Eukaryota	Metschnikowia Pulcherrima	NA	NA	Ge et al. 2021
Eukaryota	Pichia Kluyveri	NA	NA	Ge et al. 2021
Eukaryota	Rhodosporidiobolus Lusitaniae	NA	NA	Ge et al. 2021
Prokaryota	Bacillus Subtilis	NA	NA	Lee et al. 2023
Eukaryota	Hanseniaspora Valbyensis	NA	NA	Tran et al. 2022
	Bacillus Toyonensis			Koilybayeva et al. 2023

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Prokaryota	Burkholderia Cepacia	MHB	SIFT-MS	no
Prokaryota	Burkholderia Cepacia	BHI	SIFT-MS	no
Prokaryota	Burkholderia Cepacia	NB	SIFT-MS	no
Prokaryota	Pseudomonas Aeruginosa	NB	SIFT-MS	no
Prokaryota	Pseudomonas Aeruginosa	MHB	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	BHI	SIFT-MS	no
Prokaryota	Stenotrophomonas Maltophilia	NB	SIFT-MS	no
Eukaryota	Saccharomyces Cerevisiae	yeast nitrogen base, 2% glucose	SESI-HRMS	no
Prokaryota	Pseudomonas Azotoformans	MR-VP (Methyl Red-Vogos Proskeur) media, M+S (Murashige and Skoog) media	SPME/GC-MS	no
Eukaryota	Debaryomyces Hansenii	artificial nectar media	GC-MS	no
Eukaryota	Goffeauzyma Gilvescens	artificial nectar media	GC-MS	no
Eukaryota	Sporidiobolus Salmonicolor	artificial nectar media	GC-MS	no
Eukaryota	Cryptococcus Sp.	artificial nectar media	GC-MS	no
Eukaryota	Vishniacozyma Victoriae	artificial nectar media	GC-MS	no
Eukaryota	Cystobasidium Laryngis	artificial nectar media	GC-MS	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
Prokaryota	Clostridium Difficile	brain heart infusion	GCxGC-TOF-MS	yes
Prokaryota	Clostridium Sp.	n/a	n/a	no
Prokaryota	Porphyromonas Gingivalis	n/a	n/a	no
Prokaryota	Prevotella Loescheii	n/a	n/a	no
Prokaryota	Fusobacterium Nucleatum	n/a	n/a	no
Prokaryota	Clostridium Sporogenes	n/a	n/a	no
Prokaryota	Fusobacterium Simiae	peptone/casein hydrolysate, yeast extract, beef extract, glucose	GC-FID FSOT NUKOL	yes
Prokaryota	Fusobacterium Necrophorum	peptone/casein hydrolysate, yeast extract, beef extract, glucose	GC-FID FSOT NUKOL	yes
Prokaryota	Peptococcus Niger	peptone/casein hydrolysate, yeast extract, beef extract, glucose	GC-FID FSOT NUKOL	yes
Prokaryota	Peptostreptococcus Anaerobius	peptone/casein hydrolysate, yeast extract, beef extract, glucose	GC-FID FSOT NUKOL	yes
Prokaryota	Peptostreptococcus Asaccharolyticus	peptone/casein hydrolysate, yeast extract, beef extract, glucose	GC-FID FSOT NUKOL	yes
Prokaryota	Peptostreptococcus Prevotii	peptone/casein hydrolysate, yeast extract, beef extract, glucose	GC-FID FSOT NUKOL	yes
Eukaryota	Candida Albicans	peptone/casein hydrolysate, yeast extract, beef extract, glucose	GC-FID FSOT NUKOL	yes
Prokaryota	Lentilactobacillus Buchneri	maize silage	HS-SPME coupled with GC-TOF MS	no
Eukaryota	Hanseniaspora Uvarum	grape juice	LC-15C HPLC	no
Eukaryota	Saccharomycopsis Crataegensis	grape juice	LC-15C HPLC	no
Eukaryota	Metschnikowia Pulcherrima	grape juice	LC-15C HPLC	no
Eukaryota	Pichia Kluyveri	grape juice	LC-15C HPLC	no
Eukaryota	Rhodosporidiobolus Lusitaniae	grape juice	LC-15C HPLC	no
Prokaryota	Bacillus Subtilis	Tryptone soy broth (TSB)	HPLC	no
Eukaryota	Hanseniaspora Valbyensis	sugared green and black tea	HS-SPME-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

2-methylpropanoic Acid

Mass-Spectra

Compound Details

Synonymous names

ISOBUTYRIC ACID

2-Methylpropanoic acid

79-31-2

Isobutanoic acid

2-Methylpropionic acid

Dimethylacetic acid

Iso-butyric acid

Isopropylformic acid

Propanoic acid, 2-methyl-

Isobutyrate

Cenex RP b2

alpha-Methylpropanoic acid

alpha-Methylpropionic acid

Acetic acid, dimethyl-

Propionic acid, 2-methyl-

Isobutanoate

Isobutyric acid (natural)

Tenox IBP-2

2-METHYL-PROPIONIC ACID

Kyselina isomaselna

Isobuttersaeure

iso-C3H7COOH

i-Butyric acid

Caswell No. 503AA

FEMA No. 2222

Tenox IBP-2 Grain Pr.

alpha-isobutyric acid

Kyselina isomaselna [Czech]

NSC 62780

2,2-dimethylacetic acid

HSDB 5228

Methylpropanoic acid, 2-

EINECS 201-195-7

.alpha.-Methylpropanoic acid

methylpropanoic acid

EPA Pesticide Chemical Code 101502

UNII-8LL210O1U0

BRN 0635770

2-Methylpropionsaeure

DTXSID4021636

CHEBI:16135

AI3-24260

8LL210O1U0

2-methyl-propanoic acid

MFCD00002658

NSC-62780

ISOPROPYLFORMIC-ACID

.alpha.-Methylpropionic acid

DTXCID601636

EC 201-195-7

4-02-00-00843 (Beilstein Handbook Reference)

i-butyrate

iso-Butyrate

Propanoic-333-d3acid 2-methyl- (9CI)

2-Methylpropionate

Isobutyric acid [UN2529] [Flammable liquid]

ALQ

2-methpropanoic acid

UN2529

Dimethylacetate

Isobuttersaure

Acido isobutirico

?Isobutyric acid

a-Methylpropanoate

a-Methylpropionate

Acide isobutyrique

1iup

methylpropionic acid

alpha-Methylpropanoate

alpha-Methylpropionate

Tenox EBP 2

Tenox IBP 2

2-Methyl-propionsaure

a-Methylpropanoic acid

a-Methylpropionic acid

Isobutyric acid, 99%

2-methyl propanoic acid

2-Propanecarboxylic acid

isopropyl carboxylic acid

FEMA Number: 2222

bmse000439

ISOBUTYRIC ACID [MI]

ISOBUTYRIC ACID [FCC]

WLN: QVY1&1

ISOBUTYRIC ACID [FHFI]

ISOBUTYRIC ACID [INCI]

CHEMBL108778

GTPL1060

PROPANE-2-CARBOXYLIC ACID

BCP34521

NSC62780

STR03465

Isobutyric acid, analytical standard

Tox21_201207

LMFA01020071

STL146521

2-METHYLPROPANOIC ACID [HSDB]

AKOS000118733

Isobutyric acid, >=99%, FCC, FG

DB02531

MCULE-7783770647

UN 2529

CAS-79-31-2

NCGC00248957-01

NCGC00258759-01

I0103

Isobutyric acid, puriss. p.a., >=99.5%

NS00008728

EN300-19272

Isobutyric acid, natural, >=99%, FCC, FG

C02632

Q415062

F2191-0099

Z104473380

Isobutyric acid, certified reference material, TraceCERT(R)

2-Methyl-d3-propionic-3,3,3-d3 acid;[2H6]-2-Methylpropionic acid

InChI=1/C4H8O2/c1-3(2)4(5)6/h3H,1-2H3,(H,5,6

Microorganism:

Yes

IUPAC name

2-methylpropanoic acid

SMILES

CC(C)C(=O)O

Inchi

InChI=1S/C4H8O2/c1-3(2)4(5)6/h3H,1-2H3,(H,5,6)

Formula

C₄H₈O₂

PubChem ID

6590

Molweight

88.11

LogP

0.8

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

acids carboxylic acids organic acids

CHEBI-ID

16135

Supernatural-ID

SN0192697

mVOC Specific Details

Boiling Point

Degree	Reference
152 °C peer reviewed

Volatilization

A pKa of 4.84(1) indicates isobutyric acid will exist almost entirely in the anion form at pH values of 5 to 9 and therefore volatilization from water surfaces and moist soil is not expected to be an important fate process(2). Isobutyric acid is expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 1.81 mm Hg(3).
Literature: (1) Kortum G et al; Dissociation Constants of Organic Acids in Aqueous Solution. International Union of Pure and Applied Chemistry. London: Butterworth (1961) (2) Doucette WJ; pp. 141-188 in Handbook of Property Estimation Methods for Chemicals. Boethling RS, Mackay D, eds. Boca Raton, FL: Lewis Publ (2000) (3) Daubert TE, Danner RP; Physical & Thermodynamic Properties of Pure Chemicals 4 NY: Hemisphere Pub Corp (1989)

Soil Adsorption

The Koc of isobutyric acid is estimated as 77(SRC), using a log Kow of 0.94(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that isobutyric acid is expected to have high mobility in soil. The pKa of isobutyric acid is 4.84(4), indicating that this compound will exist almost entirely in anion form in the environment and anions generally do not adsorb more strongly to soils containing organic carbon and clay than their neutral counterparts(5).
Literature: (1) Sangster J; LOGKOW Databank. Sangster Res Lab Montreal Quebec, Canada (1994) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 4-9 (1990) (3) Swann RL et al; Res Rev 85: 17-28 (1983) (4) Kortum G et al; Dissociation Constants of Organic Acids in Aqueous Solution. International Union of Pure and Applied Chemistry. London: Butterworth (1961) (5) Doucette WJ; pp. 141-188 in Handbook of Property Estimation Methods for Chemicals. Boethling RS, Mackay D, eds. Boca Raton, FL: Lewis Publ (2000)

Vapor Pressure

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

MS-Links

MS-MS Spectrum 180481

MS-MS Spectrum 1763 - Quattro_QQQ 25V Positive delivery=Flow_Injection analyzer=Triple_Quad

MS-MS Spectrum 1764 - Quattro_QQQ 40V Positive delivery=Flow_Injection analyzer=Triple_Quad

MS-MS Spectrum 5529 - LC-ESI-QQ (API3000, Applied Biosystems) 10V Negative

MS-MS Spectrum 5530 - LC-ESI-QQ (API3000, Applied Biosystems) 20V Negative

MS-MS Spectrum 180480

MS-MS Spectrum 180482

MS-MS Spectrum 5527 - EI-B (HITACHI RMU-7M) Positive

MS-MS Spectrum 1762 - Quattro_QQQ 10V Positive delivery=Flow_Injection analyzer=Triple_Quad

MS-MS Spectrum 5531 - LC-ESI-QQ (API3000, Applied Biosystems) 30V Negative

MS-MS Spectrum 178164

MS-MS Spectrum 178165

MS-MS Spectrum 5528 - EI-B (HITACHI M-80B) Positive

MS-MS Spectrum 178166

1D-NMR-Links

1D NMR Spectrum 1771 - Varian 500 MHz 1H NMR

Massbank-Links

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP004280

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP009178

Massbank Spectrum MSBNK-Keio_Univ-KO001180

Massbank Spectrum MSBNK-Keio_Univ-KO001181

Massbank Spectrum MSBNK-Keio_Univ-KO001182

Massbank Spectrum MSBNK-RIKEN_ReSpect-PS104501

Massbank Spectrum MSBNK-RIKEN_ReSpect-PS104502

Species emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Prokaryota	Streptococcus Pneumoniae	NA	NA	Kaeslin et al. 2021
Prokaryota	Mycobacterium Bovis	NA	NA	Küntzel et al. 2018
Prokaryota	Staphylococcus Aureus	NA	NA	Fitzgerald et al. 2021
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	Staphylococcus Aureus		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
Eukaryota	Goffeauzyma Gilvescens	inhibitory and promoting effects on the growth of different microorganisms	isolate from Saxifraga cespitosa, Ny-Ålesund (Svalbard Archipelago, Arctic); CCTCC (China Center for Type Culture Collection, Wuhan, Hubei, China)	Niu et al. 2022
Prokaryota	Staphylococcus Aureus	n/a	NA	Preti et al. 2009
Prokaryota	Serratia Sp.	n/a	NA	Bruce et al. 2004
Eukaryota	Saccharomyces Cerevisiae	n/a	NA	Bruce et al. 2004
Prokaryota	Veillonella Sp.	Reduction of heat resistant spores, prevention of spore formation of Salmonella typhimurium, Salmonella enteritidis, Escherichia coli, Pseudomonas aeroginosa, Clostridium perfringenes and Clostridium difficile.	NA	Hinton and Hume 1995
Prokaryota	Bacteroides Fragilis	Reduction of heat resistant spores, prevention of spore formation of Salmonella typhimurium, Salmonella enteritidis, Escherichia coli, Pseudomonas aeroginosa, Clostridium perfringenes and Clostridium difficile.	NA	Hinton and Hume 1995
Eukaryota	Boletus Variegatus	n/a	NA	Stotzky and Schenck 1976
Prokaryota	Clostridium Sp.	n/a	NA	Stotzky and Schenck 1976
Prokaryota	Bacteroides Distasonis	n/a	NA	Wiggins et al. 1985
Prokaryota	Bacteroides Thetaiotaomicron	n/a	NA	Wiggins et al. 1985
Prokaryota	Bacteroides Vulgatus	n/a	NA	Wiggins et al. 1985
Prokaryota	Clostridium Sporogenes	n/a	NA	Wiggins et al. 1985
Prokaryota	Porphyromonas Gingivalis	n/a	NA	Kurita-Ochiai et al. 1995
Prokaryota	Prevotella Loescheii	n/a	NA	Kurita-Ochiai et al. 1995
Prokaryota	Prevotella Intermedia	n/a	NA	Kurita-Ochiai et al. 1995
Prokaryota	Bacteroides Fragilis		clinical exudates	Julak et al. 2003
Prokaryota	Bacteroides Pyogenes		clinical exudates	Julak et al. 2003
Prokaryota	Clostridium Bifermentans		clinical exudates	Julak et al. 2003
Prokaryota	Clostridium Difficile		clinical exudates	Julak et al. 2003
Prokaryota	Clostridium Perfringens		clinical exudates	Julak et al. 2003
Prokaryota	Clostridium Ramosum		clinical exudates	Julak et al. 2003
Prokaryota	Clostridium Septicum		clinical exudates	Julak et al. 2003
Prokaryota	Enterobacter Cloacae		clinical exudates	Julak et al. 2003
Prokaryota	Eubacterium Lentum		clinical exudates	Julak et al. 2003
Prokaryota	Peptococcus Niger		clinical exudates	Julak et al. 2003
Prokaryota	Peptostreptococcus Anaerobius		clinical exudates	Julak et al. 2003
Prokaryota	Peptostreptococcus Asaccharolyticus		clinical exudates	Julak et al. 2003
Prokaryota	Peptostreptococcus Prevotii		clinical exudates	Julak et al. 2003
Eukaryota	Muscodor Albus		NA	Ezra et al. 2004
Eukaryota	Penicillium Sp.		NA	Ezra et al. 2004
Eukaryota	Polyporus Sulfureus		NA	Ezra et al. 2004
Prokaryota	Salinispora Tropica	na	marine sediment	Groenhagen et al. 2016
Prokaryota	Staphylococcus Xylosus	n/a	NA	Schulz and Dickschat 2007
Prokaryota	Clostridium Difficile		outbreak 2006 UK	Rees et al. 2016
Eukaryota	Muscodor Crispans	n/a	NA	Mitchell et al. 2010
Eukaryota	Muscodor Albus	n/a	NA	Corcuff et al. 2011
Prokaryota	Lacticaseibacillus Paracasei	NA	NA	Squara et al. 2022
Eukaryota	Metschnikowia Andauensis	NA	NA	Ljunggren et al. 2019
Eukaryota	Zygosaccharomyces Rouxii	NA	NA	Pei et al. 2022
Eukaryota	Hanseniaspora Uvarum	NA	NA	Ge et al. 2021
Eukaryota	Saccharomycopsis Crataegensis	NA	NA	Ge et al. 2021
Eukaryota	Metschnikowia Pulcherrima	NA	NA	Ge et al. 2021
Eukaryota	Pichia Kluyveri	NA	NA	Ge et al. 2021
Eukaryota	Rhodosporidiobolus Lusitaniae	NA	NA	Ge et al. 2021
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	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
Prokaryota	Psychrobacillus Vulpis	NA	NA	Toral et al. 2021
Prokaryota	Lactobacillus Plantarum	NA	NA	Zhang et al. 2022
Eukaryota	Meyerozyma Guilliermondii	NA	NA	Zhao et al. 2022
Eukaryota	Saccharomyces Cerevisiae	NA	NA	Zhao et al. 2022
Eukaryota	Saccharomycopsis Vini	NA	NA	Zhao et al. 2022
Eukaryota	Saturnispora Diversa	NA	NA	Zhao et al. 2022
Eukaryota	Wickerhamomyces Anomalus	NA	NA	Zhao et al. 2022
	Lactobacillus Plantarum			Zhang 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
	Lactobacillus Plantarum			Ma et al. 2023
	Staphylococcus Aureus			Wang et al. 2023

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Prokaryota	Streptococcus Pneumoniae	BHI	SESI-MS	no
Prokaryota	Mycobacterium Bovis	HEYM	NTD/GC-MS	no
Prokaryota	Staphylococcus Aureus	TSB	SPME/GC-MS	no
Prokaryota	Staphylococcus Aureus	LB	SPME/GC-MS	no
Prokaryota	Bacillus Tequilensis	LB media	HS-SPME/GC-MS	no
Prokaryota	Staphylococcus Aureus	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
Eukaryota	Goffeauzyma Gilvescens	artificial nectar media	GC-MS	no
Prokaryota	Staphylococcus Aureus	Blood agar/chocolate blood aga	HS-SPME/GC-MS	no
Prokaryota	Serratia Sp.	n/a	n/a	no
Eukaryota	Saccharomyces Cerevisiae	n/a	n/a	no
Prokaryota	Veillonella Sp.	n/a	n/a	no
Prokaryota	Bacteroides Fragilis	n/a	n/a	no
Eukaryota	Boletus Variegatus	n/a	n/a	no
Prokaryota	Clostridium Sp.	n/a	n/a	no
Prokaryota	Bacteroides Distasonis	n/a	n/a	no
Prokaryota	Bacteroides Thetaiotaomicron	n/a	n/a	no
Prokaryota	Bacteroides Vulgatus	n/a	n/a	no
Prokaryota	Clostridium Sporogenes	n/a	n/a	no
Prokaryota	Porphyromonas Gingivalis	n/a	n/a	no
Prokaryota	Prevotella Loescheii	n/a	n/a	no
Prokaryota	Prevotella Intermedia	n/a	n/a	no
Prokaryota	Bacteroides Fragilis	peptone/casein hydrolysate, yeast extract, beef extract, glucose	GC-FID FSOT NUKOL	yes
Prokaryota	Bacteroides Pyogenes	peptone/casein hydrolysate, yeast extract, beef extract, glucose	GC-FID FSOT NUKOL	yes
Prokaryota	Clostridium Bifermentans	peptone/casein hydrolysate, yeast extract, beef extract, glucose	GC-FID FSOT NUKOL	yes
Prokaryota	Clostridium Difficile	peptone/casein hydrolysate, yeast extract, beef extract, glucose	GC-FID FSOT NUKOL	yes
Prokaryota	Clostridium Perfringens	peptone/casein hydrolysate, yeast extract, beef extract, glucose	GC-FID FSOT NUKOL	yes
Prokaryota	Clostridium Ramosum	peptone/casein hydrolysate, yeast extract, beef extract, glucose	GC-FID FSOT NUKOL	yes
Prokaryota	Clostridium Septicum	peptone/casein hydrolysate, yeast extract, beef extract, glucose	GC-FID FSOT NUKOL	yes
Prokaryota	Enterobacter Cloacae	peptone/casein hydrolysate, yeast extract, beef extract, glucose	GC-FID FSOT NUKOL	yes
Prokaryota	Eubacterium Lentum	peptone/casein hydrolysate, yeast extract, beef extract, glucose	GC-FID FSOT NUKOL	yes
Prokaryota	Peptococcus Niger	peptone/casein hydrolysate, yeast extract, beef extract, glucose	GC-FID FSOT NUKOL	yes
Prokaryota	Peptostreptococcus Anaerobius	peptone/casein hydrolysate, yeast extract, beef extract, glucose	GC-FID FSOT NUKOL	yes
Prokaryota	Peptostreptococcus Asaccharolyticus	peptone/casein hydrolysate, yeast extract, beef extract, glucose	GC-FID FSOT NUKOL	yes
Prokaryota	Peptostreptococcus Prevotii	peptone/casein hydrolysate, yeast extract, beef extract, glucose	GC-FID FSOT NUKOL	yes
Eukaryota	Muscodor Albus			no
Eukaryota	Penicillium Sp.			no
Eukaryota	Polyporus Sulfureus			no
Prokaryota	Salinispora Tropica	seawater-based A1	GC/MS	no
Prokaryota	Staphylococcus Xylosus	n/a	n/a	no
Prokaryota	Clostridium Difficile	brain heart infusion	GCxGC-TOF-MS	yes
Eukaryota	Muscodor Crispans	potato dextrose agar	SPME-GC-MS	no
Eukaryota	Muscodor Albus	n/a	Headspace sampler/GC-MS	no
Prokaryota	Lacticaseibacillus Paracasei	maize silage	HS-SPME coupled with GC-TOF MS	no
Eukaryota	Metschnikowia Andauensis	liquid YPD medium	GC-MS	no
Eukaryota	Zygosaccharomyces Rouxii	YPD medium	GC-MS	no
Eukaryota	Hanseniaspora Uvarum	grape juice	LC-15C HPLC	no
Eukaryota	Saccharomycopsis Crataegensis	grape juice	LC-15C HPLC	no
Eukaryota	Metschnikowia Pulcherrima	grape juice	LC-15C HPLC	no
Eukaryota	Pichia Kluyveri	grape juice	LC-15C HPLC	no
Eukaryota	Rhodosporidiobolus Lusitaniae	grape juice	LC-15C HPLC	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	Staphylococcus Equorum	Schaeffer’s growth (SG) medium	HS-SPME-GC/MS	no
Prokaryota	Bacillus Atrophaeus	Schaeffer’s growth (SG) 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	Schaeffer’s growth (SG) 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	Lactobacillus Plantarum	chickpea milk	UHPLC/MS	no
Eukaryota	Meyerozyma Guilliermondii	synthetic grape juice	HS-SPME	no
Eukaryota	Saccharomyces Cerevisiae	synthetic grape juice	HS-SPME	no
Eukaryota	Saccharomycopsis Vini	synthetic grape juice	HS-SPME	no
Eukaryota	Saturnispora Diversa	synthetic grape juice	HS-SPME	no
Eukaryota	Wickerhamomyces Anomalus	synthetic grape juice	HS-SPME	no
	Lactobacillus Plantarum	Habanero pepper	GC–IMS	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
	Lactobacillus Plantarum	tuna cooking liquid	HS-SPME-GC/MS	no
	Staphylococcus Aureus	raw Shiyang chicken	HS-GC-IMS/HS-SPME-GC-MS	no

6-butyloxan-2-one

Mass-Spectra

Compound Details

Synonymous names

DELTA-NONALACTONE

3301-94-8

2H-Pyran-2-one, 6-butyltetrahydro-

6-Butyltetrahydro-2H-pyran-2-one

6-butyloxan-2-one

5-Nonanolide

delta-Nonanolactone

5-Nonalactone

Hydroxynonanoic acid delta-lactone

5-Butyl-delta-valerolactone

Nonan-1,5-olide

.delta.-Nonalactone

delta-Butyl-delta-valerolactone

FEMA No. 3356

5-Hydroxynonanoic acid, lactone

delta-Hydroxypelargonic acid lactone

5-Hydroxynonanoic acid delta-lactone

.delta.-Butylvalerolactone

DMB99B4WCF

5-Butyl-5-hydroxypentanoic acid lactone

Nonanoic acid, 5-hydroxy-, delta-lactone

MFCD00036500

2H-Pyran-2-one, tetrahydro-6-butyl

UNII-DMB99B4WCF

beta -nonalactone

EINECS 221-974-5

.delta. Nonalactone

delta-Pelargonolactone

AI3-36027

5-Hydroxynonanoicacidlactone

laquo deltaRaquo -nonanolide

.DELTA.-NONANOLACTONE

SCHEMBL918003

5-Hydroxynonanoic acid lactone

DELTA-NONALACTONE [FCC]

FEMA 3356

DTXSID70863149

(RS)-.DELTA.-NONALACTONE

CHEBI:171747

(+/-)-DELTA-NONALACTONE

delta-Nonalactone, 98%, FCC, FG

6-Butyltetrahydro-2H-pyran-2-one #

AKOS015914962

CS-W018000

delta-Nonalactone, natural, 98%, FG

HY-W017284

MCULE-5855223168

SB46699

SB46732

6-Butyltetrahydro-2H-pyran-2-one, 9CI

AS-62019

SY050146

.DELTA.-BUTYL-.DELTA.-VALEROLACTONE

NONANOIC ACID, 5-HYDROXY-, LACTONE

N0424

NS00013033

5-HYDROXYNONANOIC ACID .DELTA.-LACTONE

D91705

delta-Nonalactone;5-n-Butyl-delta-valerolactone

HYDROXYNONANOIC ACID .DELTA.-LACTONE [FHFI]

J-018980

NONANOIC ACID, 5-HYDROXY-, .DELTA.-LACTONE

Q25323843

105140-26-9

Microorganism:

Yes

IUPAC name

6-butyloxan-2-one

SMILES

CCCCC1CCCC(=O)O1

Inchi

InChI=1S/C9H16O2/c1-2-3-5-8-6-4-7-9(10)11-8/h8H,2-7H2,1H3

Formula

C₉H₁₆O₂

PubChem ID

18698

Molweight

156.22

LogP

2.4

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

lactones heterocyclic compounds esters

CHEBI-ID

171747

Supernatural-ID

SN0297933

mVOC Specific Details

MS-Links

MS-MS Spectrum 113932

MS-MS Spectrum 113931

MS-MS Spectrum 58084

MS-MS Spectrum 113933

MS-MS Spectrum 58083

MS-MS Spectrum 58085

Massbank-Links

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP008735

Species emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Prokaryota	Dinoroseobacter Shibae	n/a	NA	Dickschat et al. 2005_4
Eukaryota	Trichoderma Atroviride		NA	Larsen 1998
Prokaryota	Carnobacterium Divergens	n/a	NA	Ercolini et al. 2009
Prokaryota	Dinoroseobacter Sp.	n/a	NA	Schulz and Dickschat 2007
Prokaryota	Lentilactobacillus Buchneri	NA	NA	Squara et al. 2022
Prokaryota	Lacticaseibacillus Paracasei	NA	NA	Squara et al. 2022
Eukaryota	Hanseniaspora Uvarum	NA	NA	Ge et al. 2021
Eukaryota	Saccharomycopsis Crataegensis	NA	NA	Ge et al. 2021
Eukaryota	Metschnikowia Pulcherrima	NA	NA	Ge et al. 2021
Eukaryota	Pichia Kluyveri	NA	NA	Ge et al. 2021
Eukaryota	Rhodosporidiobolus Lusitaniae	NA	NA	Ge et al. 2021

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Prokaryota	Dinoroseobacter Shibae	n/a	n/a	no
Eukaryota	Trichoderma Atroviride			no
Prokaryota	Carnobacterium Divergens	n/a	n/a	no
Prokaryota	Dinoroseobacter Sp.	n/a	n/a	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	Hanseniaspora Uvarum	grape juice	LC-15C HPLC	no
Eukaryota	Saccharomycopsis Crataegensis	grape juice	LC-15C HPLC	no
Eukaryota	Metschnikowia Pulcherrima	grape juice	LC-15C HPLC	no
Eukaryota	Pichia Kluyveri	grape juice	LC-15C HPLC	no
Eukaryota	Rhodosporidiobolus Lusitaniae	grape juice	LC-15C HPLC	no

Propane-1,2-diol

Mass-Spectra

Compound Details

Synonymous names

propylene glycol

1,2-propanediol

propane-1,2-diol

57-55-6

1,2-Propylene glycol

1,2-dihydroxypropane

2-Hydroxypropanol

Isopropylene glycol

Methylethyl glycol

Methylethylene glycol

Monopropylene glycol

Dowfrost

Sirlene

Trimethyl glycol

2,3-Propanediol

Propylene Glycol USP

Solargard P

alpha-Propyleneglycol

Solar Winter BAN

dl-Propylene glycol

DL-1,2-Propanediol

Methyl glycol

Ucar 35

1,2-Propylenglykol

(RS)-1,2-Propanediol

Sentry Propylene Glycol

PG 12

FEMA No. 2940

(+-)-1,2-Propanediol

Kilfrost ABC-S

(+-)-Propylene glycol

Caswell No. 713

General lube

Kollisolv pg

CCRIS 5929

HSDB 174

1,2 Propanediol

All purpose lubricant

AI3-01898

alpha-Propylene glycol

1,2-Propylenglykol [German]

NSC 69860

HOCH2CH(OH)Me

MeCH(OH)CH2OH

EPA Pesticide Chemical Code 068603

CHEBI:16997

Propyleneglycolum

.alpha.-Propylene glycol

CH3CH(OH)CH2OH

HOCH2CH(OH)CH3

1,2-(RS)-Propanediol

propylene glycerol

Propylene glycol (solvent)

1,2-propandiol

EINECS 200-338-0

(+/-)-1,2-propanediol

1000PG

NSC-69860

SDM No. 27

1,2-propane-diol

Ins-1520

UNII-6DC9Q167V3

BRN 1340498

L-1,2-propanediol

DTXSID0021206

PROPANEDIOL-

6DC9Q167V3

Propylene glycol dl-form

S-(+)-Propylene glycol

MFCD00064272

Ins no.1520

123120-98-9

propylenglycol

Propylene glycol [USP:JAN]

DTXCID901206

1,2-Propanediol (8CI,9CI)

1,2-PDO

E-1520

EC 200-338-0

(2RS)-PROPANE-1,2-DIOL

NSC69860

Poly(propylene glycol) average Mn 400

NCGC00090739-02

Poly(propylene glycol) average Mn 2000

Poly(propylene glycol) average Mn 4000

( inverted exclamation markA)-1,2-Propanediol

Prolugen

Propylene glycol (USP:JAN)

PROPYLENE GLYCOL (II)

PROPYLENE GLYCOL [II]

propylene-glycol

C3H8O2

Propan-1,2-Diol

Ilexan P

PROPYLENE GLYCOL (MART.)

PROPYLENE GLYCOL [MART.]

PROPYLENE GLYCOL (USP-RS)

PROPYLENE GLYCOL [USP-RS]

1,2-(RS)-Propanediol; 1,2-Dihydroxypropane; 1,2-Propylene glycol

PROPYLENE GLYCOL (EP MONOGRAPH)

PROPYLENE GLYCOL [EP MONOGRAPH]

Glycol, Propylene

CAS-57-55-6

PROPYLENE GLYCOL (USP MONOGRAPH)

PROPYLENE GLYCOL [USP MONOGRAPH]

63625-56-9

GLYCEROL IMPURITY C (EP IMPURITY)

GLYCEROL IMPURITY C [EP IMPURITY]

1,2-propane diol

()-1,2-propanediol

(S)-(+)-Propylene glycerol

Propilenoglicol

Propylenglykol

Propylenglycolum

Systane Balance

Metiletilenglicol

Propyleeniglykoli

Vet Lube

Glicol propilenico

Glikol propylenowy

1-2-propanediol

1.2-propanediol

OB Lube

2-Dihydroxypropanol

Propylene glycol; (RS)-propane-1,2-diol; Glycerol Imp. C (EP); GR 43314X; Glycerol Impurity C

Systane COMPLETE

1,2 -propanediol

Lubiseptol Lubricant

1,2-Hydroxypropane

1,2-propyleneglycol

Propylene Glycol (Propane-1,2-diol)

Propane-1,2-glycol

LS-1391

DEROFEN MIEL

Sirlene /Former use/

KETO-TREAT

Propylene glycol, USP

Sterile Lubricant drops

Systane COMPLETE PF

Propylene glycol (TN)

racemic propylene glycol

racemic 1,2-propanediol

DSSTox_CID_1206

Walgreen Sterile Lubricant

Propylene Glycol U.S.P.

bmse000302

Epitope ID:161748

GENERAL OB LUBRICANT

propylene glycol cefatrizine

CVS Health Lubricant Drops

1,2-Propanediol 100 microg/mL in Acetonitrile

DSSTox_RID_78594

Propylene glycol, FCC, FG

DSSTox_GSID_27863

3-01-00-02142 (Beilstein Handbook Reference)

MLS001055394

PROPYLENE GLYCOL [MI]

WLN: QY1&1Q

Eyelash and Eyebrow Lengthener

PROPYLENE GLYCOL [FCC]

PROPYLENE GLYCOL [JAN]

CHEMBL286398

GR12

Propylene glycol (JP17/USP)

1,2-Propanediol, ACS reagent

CVS Lubricant Eye Drops 15mL

PROPYLENE GLYCOL [FHFI]

PROPYLENE GLYCOL [HSDB]

PROPYLENE GLYCOL [INCI]

PROPYLENE GLYCOL [VANDF]

(.+/-.)-1,2-Propanediol

PROPYLENE GLYCOL [WHO-DD]

PROPYLENE GLYCOL [WHO-IP]

HMS3039O11

1,2-Propanediol, LR, >=99%

BCP23677

CRB71005

HY-Y0921

NSC35747

NSC35748

NSC35749

Tox21_111003

Tox21_201812

Tox21_300006

Tox21_301441

1,2-Propanediol, USP, 99.5%

BBL011472

NSC-35747

NSC-35748

NSC-35749

STL146584

1,2-Propanediol, analytical standard

Equate Support Moisture Lubricant Eye

1,2-Propanediol, puriss., 99.5%

AKOS000121049

AKOS016355793

PROPYLENE GLYCOL DL-FORM [MI]

Walgreens Complete Lubricant Eye Drops

DB01839

MCULE-5574440784

SB44656

SB44657

PROPYLENEGLYCOLUM [WHO-IP LATIN]

Restorative Formula Lubricant Eye Drops

USEPA/OPP Pesticide Code: 068603

NCGC00090739-01

NCGC00090739-03

NCGC00090739-04

NCGC00254159-01

NCGC00255183-01

NCGC00259361-01

1,2-Propanediol, ReagentPlus(R), 99%

BP-21014

E490

HEB Lubricant Eye Drops Dry Eye Therapy

Non Spermicidal Sterile Lubricating Jelly

SMR000677948

SY003769

SY003770

CAS-25322-69-4

DB-013280

Lubricant Eye Drops Restorative Performance

PROPYLENE GLYCOL (SOLVENT) [VANDF]

1,2-Propanediol, ACS reagent, >=99.5%

1,2-Propanediol, ReagentPlus(R), >=99%

CS-0015917

E1520

NS00009085

P0485

S6258

EN300-21726

1,2-Propanediol, analytical reference material

1,2-Propanediol, tested according to Ph.Eur.

C00583

D00078

1,2-Propanediol, p.a., ACS reagent, 99.5%

1,2-Propanediol, SAJ first grade, >=99.0%

1,2-Propanediol, SAJ special grade, >=99.0%

1,2-Propanediol, Vetec(TM) reagent grade, 98%

Equate Lubricant Eye Drops Restorative Performance

Propylene Glycol, meets USP testing specifications

Q161495

J-502273

Walgreens Lubricant Eye Drops Restorative Performance

F1908-0071

Z106938868

1,2-Propanediol, puriss. p.a., ACS reagent, >=99.5% (GC)

Propylene glycol, British Pharmacopoeia (BP) Reference Standard

Propylene glycol, European Pharmacopoeia (EP) Reference Standard

Propylene glycol, United States Pharmacopeia (USP) Reference Standard

(R)-(-)-1,2-Propyleneglycol; (R)-(-)-Propylene glycerol; (R)-(-)-Propylene glycol

1,2-Propanediol, meets analytical specification of Ph. Eur., BP, USP, >=99.5%

Propylene glycol, Pharmaceutical Secondary Standard; Certified Reference Material

Microorganism:

Yes

IUPAC name

propane-1,2-diol

SMILES

CC(CO)O

Inchi

InChI=1S/C3H8O2/c1-3(5)2-4/h3-5H,2H2,1H3

Formula

C₃H₈O₂

PubChem ID

1030

Molweight

76.09

LogP

-0.9

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

alcohols glycols diols

CHEBI-ID

16997

Supernatural-ID

SN0070308

mVOC Specific Details

Boiling Point

Degree	Reference
187.6 °C peer reviewed

Volatilization

The Henry's Law constant for propylene glycol is estimated as 1.3X10-8 atm-cu m/mole(SRC) derived from its vapor pressure, 0.13 mm Hg(1), and assigned value for water solubility of 1X10+6 mg/L (miscible)(2). This Henry's Law constant indicates that propylene glycol is expected to be essentially nonvolatile from water surfaces(3). Propylene glycol 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) Yalkowsky SH, He Y; Handbook of Aqueous Solubility Data: An Extensive Compilation of Aqueous Solubility Data for Organic Compounds Extracted from the AQUASOL dATAbASE. Boca Raton, FL: CRC Press LLC, (2003) (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 propylene glycol is estimated as 1(SRC), using a log Kow of -0.92(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that propylene glycol is expected to have very high mobility in soil(SRC).
Literature: (1) Hansch C et al; Exploring QSAR. Hydrophobic, Electronic, and Steric Constants. ACS Prof Ref Book. Heller SR, consult. ed., Washington, DC: Amer Chem Soc p. 7 (1995) (2) US EPA; Estimation Program Interface (EPI) Suite. Ver. 4.0. Jan, 2009. Available from http://www.epa.gov/oppt/exposure/pubs/episuitedl.htm as of Feb 12, 2010. (3) Swann RL et al; Res Rev 85: 17-28 (1983)

Vapor Pressure

Pressure	Reference
0.13 mm Hg at 25 deg C /Extrapolated/	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 178701

MS-MS Spectrum 178703

MS-MS Spectrum 1781 - Quattro_QQQ 25V Positive delivery=Flow_Injection analyzer=Triple_Quad

MS-MS Spectrum 1782 - Quattro_QQQ 40V Positive delivery=Flow_Injection analyzer=Triple_Quad

MS-MS Spectrum 181020

MS-MS Spectrum 5546 - EI-B (HITACHI RMU-7M) Positive

MS-MS Spectrum 1780 - Quattro_QQQ 10V Positive delivery=Flow_Injection analyzer=Triple_Quad

MS-MS Spectrum 178702

MS-MS Spectrum 181022

MS-MS Spectrum 181021

MS-MS Spectrum 5547 - EI-B (HITACHI M-80B) Positive

1D-NMR-Links

1D NMR Spectrum 2489 - JEOL 90 MHz 1H NMR

1D NMR Spectrum 5034

1D NMR Spectrum 5033

1D NMR Spectrum 1777 - Varian 500 MHz 1H NMR

1D NMR Spectrum 3184 - NEVA 15.09 MHz 13C NMR

Massbank-Links

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP001841

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP009144

Massbank Spectrum MSBNK-Osaka_Univ-OUF00428

Species emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Prokaryota	Staphylococcus Epidermidis		NA	Lemfack et al. 2016
Prokaryota	Staphylococcus Epidermidis		clinical isolate,catheter	Lemfack et al. 2016
Prokaryota	Staphylococcus Saccharolyticus		clinical isolate	Lemfack et al. 2016
Eukaryota	Tuber Mesentericum	n/a	Fortywoodland of the Basilicata region	Mauriello et al. 2004
Eukaryota	Hanseniaspora Uvarum	NA	NA	Ge et al. 2021
Eukaryota	Saccharomycopsis Crataegensis	NA	NA	Ge et al. 2021
Eukaryota	Metschnikowia Pulcherrima	NA	NA	Ge et al. 2021
Eukaryota	Pichia Kluyveri	NA	NA	Ge et al. 2021
Eukaryota	Rhodosporidiobolus Lusitaniae	NA	NA	Ge et al. 2021

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Prokaryota	Staphylococcus Epidermidis	brain heart infusion medium	Porapak / GC/MS	no
Prokaryota	Staphylococcus Saccharolyticus	brain heart infusion medium	Porapak / GC/MS	no
Eukaryota	Tuber Mesentericum	n/a	microextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)	no
Eukaryota	Hanseniaspora Uvarum	grape juice	LC-15C HPLC	no
Eukaryota	Saccharomycopsis Crataegensis	grape juice	LC-15C HPLC	no
Eukaryota	Metschnikowia Pulcherrima	grape juice	LC-15C HPLC	no
Eukaryota	Pichia Kluyveri	grape juice	LC-15C HPLC	no
Eukaryota	Rhodosporidiobolus Lusitaniae	grape juice	LC-15C HPLC	no

Propanoic Acid

Mass-Spectra

Compound Details

Synonymous names

propionic acid

Propanoic acid

79-09-4

ethylformic acid

methylacetic acid

Carboxyethane

Metacetonic acid

Ethanecarboxylic acid

Pseudoacetic acid

Luprosil

Monoprop

Prozoin

Antischim B

Propionoic acid

Acide propionique

Methyl acetic acid

Sentry grain preserver

C3 acid

Tenox P grain preservative

Caswell No. 707

Propionsaeure

Propcorn

Propkorn

propoic acid

Propioic acid

Propionic acid grain preserver

FEMA No. 2924

acide propanoique

Kyselina propionova

Propionic acid (natural)

FEMA Number 2924

CCRIS 6096

EPA Pesticide Chemical Code 077702

HSDB 1192

CH3-CH2-COOH

Acide propionique [French]

Kyselina propionova [Czech]

AI3-04167

proprionic acid

Propanyl acid

CHEBI:30768

BRN 0506071

UNII-JHU490RVYR

n-propionic acid

Toxi-Check

JHU490RVYR

EINECS 201-176-3

UN1848

INS NO.280

DTXSID8025961

Propionic acid [NF]

INS-280

MFCD00002756

CHEMBL14021

DTXCID505961

E-280

EC 201-176-3

metacetonate

propanate

pseudoacetate

4-02-00-00695 (Beilstein Handbook Reference)

PROPIONIC-2,2-D2 ACID

ethanecarboxylate

68937-68-8

68990-37-4

Propionic acid (NF)

Propionic acid [UN1848] [Corrosive]

Propionic acid, >=99.5%

PROPIONIC ACID (MART.)

PROPIONIC ACID [MART.]

Sentry Grain Preservative

Luprisol

proponic acid

1-propanoic acid

2-methylacetic acid

EINECS 273-079-4

Acid C3

EtCO2H

EHTYLFORMIC ACID

Propionic acid solution

Propionic acid, 99%

Propanoic acid (9CI)

C2H5COOH

bmse000179

Epitope ID:139981

Propionic acid, >=99%

Propionic acid, 99.5%

PROPIONIC ACID [MI]

Propionic acid (6CI,8CI)

PROPIONIC ACID [FCC]

Propionic acid, 99%, FCC

PROPIONIC ACID [FHFI]

PROPIONIC ACID [HSDB]

PROPIONIC ACID [INCI]

PROPIONIC ACID [VANDF]

GTPL1062

PROPIONIC ACID [USP-RS]

PROPIONIC ACID [WHO-DD]

AMY4114

DTXSID001015846

Propionic acid, ACS reagent grade

Carboxymethoxylaminehemihydrochloride

Propionic acid, analytical standard

Propionic acid, natural, 99%, FG

Tox21_304030

BDBM50082199

FA 3:0

LMFA01010003

STL168039

Propionic acid, feed grade, 98.7%

AKOS000118853

DB03766

MCULE-2199051150

UN 1848

CAS-79-09-4

Propionic acid, for synthesis, 99.5%

NCGC00357239-01

Propionic acid, >=99.5%, FCC, FG

BP-20411

E280

Propionic acid, ACS reagent, >=99.5%

NS00008857

P0500

EN300-19540

Propionic acid, SAJ first grade, >=98.0%

C00163

D02310

Propionic acid 1000 microg/mL in Acetonitrile

Propionic acid, puriss. p.a., >=99.5% (GC)

Q422956

F2191-0098

Z104474154

InChI=1/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5

Propionic acid, BioReagent, suitable for insect cell culture, ~99%

Propionic acid, United States Pharmacopeia (USP) Reference Standard

90990-11-7

Microorganism:

Yes

IUPAC name

propanoic acid

SMILES

CCC(=O)O

Inchi

InChI=1S/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5)

Formula

C₃H₆O₂

PubChem ID

1032

Molweight

74.08

LogP

0.3

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

acids organic acids carboxylic acids

CHEBI-ID

30768

Supernatural-ID

SN0425410

mVOC Specific Details

Boiling Point

Degree	Reference
141.1 °C peer reviewed

Volatilization

A pKa of 4.87(1) indicates propionic acid will exist almost entirely in the anion form at pH values of 5 to 9 and therefore volatilization from water surfaces is not expected to be an important fate process(2). Propionic acid is expected to volatilize from dry soil surfaces(SRC) based upon its vapor pressure of 3.35 mm Hg(3).
Literature: (1) Serjeant EP, Dempsey B; Ionization Constants of Organic Acids in Aqueous Solution. Inter Union Pure Appl Chem (IUPAC). IUPAC Chem Data Ser No. 23. NY, NY: Pergamon Press, Inc. (1979) (2) Doucette WJ; pp. 141-188 in Handbook of Property Estimation Methods for Chemicals. Boethling RS, Mackay D, eds, Boca Raton, FL: Lewis Publ (2000) (3) Daubert TE, Danner RP; Data Compilation, Tables of Properties of Pure Cmpds, Design Inst for Phys Prop Data. NY, NY: Am Inst for Phys Prop Data (1985)

Soil Adsorption

The Koc of propionic acid is estimated as 36(SRC), using a log Kow of 0.33(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that propionic acid is expected to have very high mobility in soil. The pKa of propionic acid is 4.87(4), indicating that this compound will primarily exist in anion form in the environment and anions generally do not adsorb more strongly to soils containing organic carbon and clay than their neutral counterparts(5).
Literature: (1) 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. 6 (1995) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 4-9 (1990) (3) Swann RL et al; Res Rev 85: 17-28 (1983) (4) Serjeant EP, Dempsey B; Ionization Constants of Organic Acids in Aqueous Solution. Inter Union Pure Appl Chem (IUPAC). IUPAC Chem Data Ser No. 23. NY, NY: Pergamon Press, Inc. (1979) (5) Doucette WJ; pp. 141-188 in Handbook of Property Estimation Methods for Chemicals. Boethling RS, Mackay D, eds. Boca Raton, FL: Lewis Publ (2000)

Vapor Pressure

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

MS-Links

MS-MS Spectrum 3718 - LC-ESI-QQ (API3000, Applied Biosystems) 30V Negative

MS-MS Spectrum 20646

MS-MS Spectrum 398 - Quattro_QQQ 25V Positive delivery=Flow_Injection analyzer=Triple_Quad

MS-MS Spectrum 22282

MS-MS Spectrum 22280

MS-MS Spectrum 3715 - EI-B (HITACHI M-80B) Positive

MS-MS Spectrum 22196

MS-MS Spectrum 20731

MS-MS Spectrum 3716 - LC-ESI-QQ (API3000, Applied Biosystems) 10V Negative

MS-MS Spectrum 397 - Quattro_QQQ 10V Positive delivery=Flow_Injection analyzer=Triple_Quad

MS-MS Spectrum 399 - Quattro_QQQ 40V Positive delivery=Flow_Injection analyzer=Triple_Quad

MS-MS Spectrum 20730

MS-MS Spectrum 20729

MS-MS Spectrum 22198

MS-MS Spectrum 3719 - LC-ESI-QQ (API3000, Applied Biosystems) 40V Negative

MS-MS Spectrum 22197

MS-MS Spectrum 3714 - EI-B (HITACHI RMU-6M) Positive

MS-MS Spectrum 3717 - LC-ESI-QQ (API3000, Applied Biosystems) 20V Negative

MS-MS Spectrum 20647

MS-MS Spectrum 20645

MS-MS Spectrum 22281

1D-NMR-Links

1D NMR Spectrum 1213 - Bruker 400 MHz 13C NMR

1D NMR Spectrum 2649 - JEOL 90 MHz 1H NMR

1D NMR Spectrum 4983

1D NMR Spectrum 3335 - Varian 25.16 MHz 13C NMR

1D NMR Spectrum 4982

1D NMR Spectrum 1257 - Varian 500 MHz 1H NMR

Massbank-Links

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP005852

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP009175

Massbank Spectrum MSBNK-Keio_Univ-KO001586

Massbank Spectrum MSBNK-Keio_Univ-KO001587

Massbank Spectrum MSBNK-Keio_Univ-KO001588

Massbank Spectrum MSBNK-Keio_Univ-KO001589

Species emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Prokaryota	Burkholderia Cepacia	NA	NA	Dryahina et al. 2016
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	Escherichia Coli	NA	NA	Fitzgerald et al. 2021
Prokaryota	Escherichia Coli	NA	NA	Hewett et al. 2020
Prokaryota	Staphylococcus Aureus	NA	NA	Fitzgerald et al. 2021
Eukaryota	Saccharomyces Cerevisiae		NA	Tejero Rioseras et al. 2017
Prokaryota	Staphylococcus Sp.	n/a	NA	Schulz and Dickschat 2007
Prokaryota	Escherichia Coli	n/a	NA	Julak et al. 2003
Prokaryota	Klebsiella Pneumoniae	n/a	NA	Julak et al. 2003
Prokaryota	Pseudomonas Fluorescens		NA	Cheng et al. 2016
Eukaryota	Penicillium Camemberti		NA	Larsen 1998
Eukaryota	Penicillium Caseifulvum		NA	Larsen 1998
Prokaryota	Clostridium Difficile		outbreak 2006 UK	Rees et al. 2016
Prokaryota	Clostridium Sp.	n/a	NA	Stotzky and Schenck 1976
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
Prokaryota	Porphyromonas Gingivalis	Inhibition of proliferation and cytokine production in Lymphocyte cells.	NA	Kurita-Ochiai et al. 1995
Prokaryota	Prevotella Loescheii	Inhibition of proliferation and cytokine production in Lymphocyte cells.	NA	Kurita-Ochiai et al. 1995
Prokaryota	Fusobacterium Nucleatum	Inhibition of proliferation and cytokine production in Lymphocyte cells.	NA	Kurita-Ochiai et al. 1995
Prokaryota	Bacteroides Distasonis	n/a	NA	Wiggins et al. 1985
Prokaryota	Bacteroides Ovatus	n/a	NA	Wiggins et al. 1985
Prokaryota	Bacteroides Thetaiotaomicron	n/a	NA	Wiggins et al. 1985
Prokaryota	Bacteroides Vulgatus	n/a	NA	Wiggins et al. 1985
Prokaryota	Clostridium Cadaverum	n/a	NA	Wiggins et al. 1985
Prokaryota	Clostridium Bifermentans	n/a	NA	Wiggins et al. 1985
Prokaryota	Clostridium Sporogenes	n/a	NA	Wiggins et al. 1985
Prokaryota	Porphyromonas Gingivalis	n/a	NA	Kurita-Ochiai et al. 1995
Prokaryota	Prevotella Loescheii	n/a	NA	Kurita-Ochiai et al. 1995
Prokaryota	Fusobacterium Nucleatum	n/a	NA	Kurita-Ochiai et al. 1995
Prokaryota	Capnocytophaga Ochracea	n/a	NA	Kurita-Ochiai et al. 1995
Prokaryota	Escherichia Coli		National collection of type cultures (NCTC) UK	Tait et al. 2014
Prokaryota	Klebsiella Pneumoniae		National collection of type cultures (NCTC) UK	Tait et al. 2014
Prokaryota	Acinetobacter Baumannii		clinical exudates	Julak et al. 2003
Prokaryota	Actinomyces Naeslundii		clinical exudates	Julak et al. 2003
Prokaryota	Bacteroides Capillosus		clinical exudates	Julak et al. 2003
Prokaryota	Bacteroides Fragilis		clinical exudates	Julak et al. 2003
Prokaryota	Bacteroides Pyogenes		clinical exudates	Julak et al. 2003
Prokaryota	Clostridium Difficile		clinical exudates	Julak et al. 2003
Prokaryota	Clostridium Perfringens		clinical exudates	Julak et al. 2003
Prokaryota	Clostridium Ramosum		clinical exudates	Julak et al. 2003
Prokaryota	Clostridium Septicum		clinical exudates	Julak et al. 2003
Prokaryota	Clostridium Tertium		clinical exudates	Julak et al. 2003
Prokaryota	Eubacterium Lentum		clinical exudates	Julak et al. 2003
Prokaryota	Fusobacterium Simiae		clinical exudates	Julak et al. 2003
Prokaryota	Fusobacterium Necrophorum		clinical exudates	Julak et al. 2003
Prokaryota	Lactobacillus Acidophilus		clinical exudates	Julak et al. 2003
Prokaryota	Nocardia Sp.		clinical exudates	Julak et al. 2003
Prokaryota	Peptostreptococcus Anaerobius		clinical exudates	Julak et al. 2003
Prokaryota	Propionibacterium Acnes		clinical exudates	Julak et al. 2003
Prokaryota	Propionibacterium Propionicum		clinical exudates	Julak et al. 2003
Prokaryota	Lentilactobacillus Buchneri	NA	NA	Squara et al. 2022
Prokaryota	Lacticaseibacillus Paracasei	NA	NA	Squara et al. 2022
Eukaryota	Zygosaccharomyces Rouxii	NA	NA	Pei et al. 2022
Eukaryota	Hanseniaspora Uvarum	NA	NA	Ge et al. 2021
Eukaryota	Saccharomycopsis Crataegensis	NA	NA	Ge et al. 2021
Eukaryota	Metschnikowia Pulcherrima	NA	NA	Ge et al. 2021
Eukaryota	Pichia Kluyveri	NA	NA	Ge et al. 2021
Eukaryota	Rhodosporidiobolus Lusitaniae	NA	NA	Ge et al. 2021
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
	Staphylococcus Aureus			Wang et al. 2023

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Prokaryota	Burkholderia Cepacia	BHI	SIFT-MS	no
Prokaryota	Burkholderia Cepacia	MHB	SIFT-MS	no
Prokaryota	Burkholderia Cepacia	NB	SIFT-MS	no
Prokaryota	Pseudomonas Aeruginosa	NB	SIFT-MS	no
Prokaryota	Pseudomonas Aeruginosa	MHB	SIFT-MS	no
Prokaryota	Pseudomonas Aeruginosa	BHI	SIFT-MS	no
Prokaryota	Staphylococcus Aureus	BHI	SIFT-MS	no
Prokaryota	Staphylococcus Aureus	NB	SIFT-MS	no
Prokaryota	Staphylococcus Aureus	MHB	SIFT-MS	no
Prokaryota	Stenotrophomonas Maltophilia	NB	SIFT-MS	no
Prokaryota	Stenotrophomonas Maltophilia	BHI	SIFT-MS	no
Prokaryota	Stenotrophomonas Maltophilia	MHB	SIFT-MS	no
Prokaryota	Escherichia Coli	BHI	SPME/GC-MS	no
Prokaryota	Escherichia Coli	LB	SPME/GC-MS	no
Prokaryota	Escherichia Coli	TSB	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
Eukaryota	Saccharomyces Cerevisiae	yeast nitrogen base, 2% glucose	SESI-HRMS	no
Prokaryota	Staphylococcus Sp.	n/a	n/a	no
Prokaryota	Escherichia Coli	VF (peptone, NaCl) and VL broth (casein hydrolysate, yeast extract, beef extract, cysteine, glucose, NaCl)	HS-SPME/GC-MS	no
Prokaryota	Klebsiella Pneumoniae	VF (peptone, NaCl) and VL broth (casein hydrolysate, yeast extract, beef extract, cysteine, glucose, NaCl)	HS-SPME/GC-MS	no
Prokaryota	Pseudomonas Fluorescens	Kings B + rif,+kann; PDA	GC-Q-TOF-MS	no
Eukaryota	Penicillium Camemberti			no
Eukaryota	Penicillium Caseifulvum			no
Prokaryota	Clostridium Difficile	brain heart infusion	GCxGC-TOF-MS	yes
Prokaryota	Clostridium Sp.	n/a	n/a	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
Prokaryota	Porphyromonas Gingivalis	n/a	n/a	no
Prokaryota	Prevotella Loescheii	n/a	n/a	no
Prokaryota	Fusobacterium Nucleatum	n/a	n/a	no
Prokaryota	Bacteroides Distasonis	n/a	n/a	no
Prokaryota	Bacteroides Ovatus	n/a	n/a	no
Prokaryota	Bacteroides Thetaiotaomicron	n/a	n/a	no
Prokaryota	Bacteroides Vulgatus	n/a	n/a	no
Prokaryota	Clostridium Cadaverum	n/a	n/a	no
Prokaryota	Clostridium Bifermentans	n/a	n/a	no
Prokaryota	Clostridium Sporogenes	n/a	n/a	no
Prokaryota	Capnocytophaga Ochracea	n/a	n/a	no
Prokaryota	Escherichia Coli	peptone, casein, yeast extract, glucose	GC-FID FSOT NUKOL	no
Prokaryota	Klebsiella Pneumoniae	peptone, casein, yeast extract, glucose	GC-FID FSOT NUKOL	no
Prokaryota	Acinetobacter Baumannii	peptone/casein hydrolysate, yeast extract, beef extract, glucose	GC-FID FSOT NUKOL	yes
Prokaryota	Actinomyces Naeslundii	peptone/casein hydrolysate, yeast extract, beef extract, glucose	GC-FID FSOT NUKOL	yes
Prokaryota	Bacteroides Capillosus	peptone/casein hydrolysate, yeast extract, beef extract, glucose	GC-FID FSOT NUKOL	yes
Prokaryota	Bacteroides Fragilis	peptone/casein hydrolysate, yeast extract, beef extract, glucose	GC-FID FSOT NUKOL	yes
Prokaryota	Bacteroides Pyogenes	peptone/casein hydrolysate, yeast extract, beef extract, glucose	GC-FID FSOT NUKOL	yes
Prokaryota	Clostridium Difficile	peptone/casein hydrolysate, yeast extract, beef extract, glucose	GC-FID FSOT NUKOL	yes
Prokaryota	Clostridium Perfringens	peptone/casein hydrolysate, yeast extract, beef extract, glucose	GC-FID FSOT NUKOL	yes
Prokaryota	Clostridium Ramosum	peptone/casein hydrolysate, yeast extract, beef extract, glucose	GC-FID FSOT NUKOL	yes
Prokaryota	Clostridium Septicum	peptone/casein hydrolysate, yeast extract, beef extract, glucose	GC-FID FSOT NUKOL	yes
Prokaryota	Clostridium Tertium	peptone/casein hydrolysate, yeast extract, beef extract, glucose	GC-FID FSOT NUKOL	yes
Prokaryota	Eubacterium Lentum	peptone/casein hydrolysate, yeast extract, beef extract, glucose	GC-FID FSOT NUKOL	yes
Prokaryota	Fusobacterium Simiae	peptone/casein hydrolysate, yeast extract, beef extract, glucose	GC-FID FSOT NUKOL	yes
Prokaryota	Fusobacterium Necrophorum	peptone/casein hydrolysate, yeast extract, beef extract, glucose	GC-FID FSOT NUKOL	yes
Prokaryota	Lactobacillus Acidophilus	peptone/casein hydrolysate, yeast extract, beef extract, glucose	GC-FID FSOT NUKOL	yes
Prokaryota	Nocardia Sp.	peptone/casein hydrolysate, yeast extract, beef extract, glucose	GC-FID FSOT NUKOL	yes
Prokaryota	Peptostreptococcus Anaerobius	peptone/casein hydrolysate, yeast extract, beef extract, glucose	GC-FID FSOT NUKOL	yes
Prokaryota	Propionibacterium Acnes	peptone/casein hydrolysate, yeast extract, beef extract, glucose	GC-FID FSOT NUKOL	yes
Prokaryota	Propionibacterium Propionicum	peptone/casein hydrolysate, yeast extract, beef extract, glucose	GC-FID FSOT NUKOL	yes
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	Zygosaccharomyces Rouxii	YPD medium	GC-MS	no
Eukaryota	Hanseniaspora Uvarum	grape juice	LC-15C HPLC	no
Eukaryota	Saccharomycopsis Crataegensis	grape juice	LC-15C HPLC	no
Eukaryota	Metschnikowia Pulcherrima	grape juice	LC-15C HPLC	no
Eukaryota	Pichia Kluyveri	grape juice	LC-15C HPLC	no
Eukaryota	Rhodosporidiobolus Lusitaniae	grape juice	LC-15C HPLC	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	Peribacillus Sp.	Schaeffer’s growth (SG) medium	HS-SPME-GC/MS	no
	Staphylococcus Aureus	raw Shiyang chicken	HS-GC-IMS/HS-SPME-GC-MS	no

2-phenylethyl Acetate

Mass-Spectra

Compound Details

Synonymous names

Phenethyl acetate

2-Phenylethyl acetate

103-45-7

2-Phenethyl acetate

Acetic acid, 2-phenylethyl ester

Benzylcarbinyl acetate

beta-Phenylethyl acetate

Acetic Acid Phenethyl Ester

Acetic acid, phenethyl ester

Phenethyl alcohol, acetate

Phenylethyl acetate

phenethylacetate

Ethanol, 2-phenyl-, acetate

beta-Phenethyl acetate

FEMA No. 2857

NSC 71927

.beta.-Phenethyl acetate

.beta.-Phenylethyl acetate

Phenylethyl acetate-.beta.

DTXSID7044506

CHEBI:31988

Acetic acid beta-phenylethyl ester

NSC-71927

67733846OW

Phenethyl acetate (natural)

2-Phenylethylacetate

EINECS 203-113-5

BRN 0638179

AI3-03878

Acetic Acid 2-Phenylethyl Ester

FEMA 2857

UNII-67733846OW

2-phenylethyl ester

beta -phenethyl acetate

Phenylethyl acetate-beta

beta -phenylethyl acetate

EC 203-113-5

2-Phenethyl acetate, 99%

NCIOpen2_000347

WLN: 1VO2R

.beta.-Phenylethanol acetate

2-Phenylethyl acetate, 9CI

SCHEMBL111422

SCHEMBL8509205

PHENETHYL ACETATE [FCC]

CHEMBL3184025

DTXCID5024506

PHENETHYL ACETATE [FHFI]

PHENETHYL ACETATE [INCI]

Acetic acid beta -phenylethyl ester

NSC71927

Tox21_301027

Acetic acid .beta.-phenylethyl ester

MFCD00008720

Phenethyl acetate, analytical standard

AKOS005207039

MCULE-2877884154

Phenethyl acetate, >=98%, FCC, FG

NCGC00248260-01

NCGC00254929-01

AC-18657

BS-42314

CAS-103-45-7

A0692

CS-0154998

NS00006759

Phenethyl acetate, natural, >=98%, FCC, FG

A851581

Q6856299

W-108850

InChI=1/C10H12O2/c1-9(11)12-8-7-10-5-3-2-4-6-10/h2-6H,7-8H2,1H

Microorganism:

Yes

IUPAC name

2-phenylethyl acetate

SMILES

CC(=O)OCCC1=CC=CC=C1

Inchi

InChI=1S/C10H12O2/c1-9(11)12-8-7-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3

Formula

C₁₀H₁₂O₂

PubChem ID

7654

Molweight

164.2

LogP

2.3

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

benzenoids esters aromatic compounds

CHEBI-ID

31988

Supernatural-ID

SN0222536

mVOC Specific Details

Boiling Point

Degree	Reference
238 median

MS-Links

1D-NMR-Links

Massbank-Links

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP001208

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP001209

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP002533

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP006377

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP008053

Species emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
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	Proteus Mirabilis	NA	NA	Jünger et al. 2012
Prokaryota	Streptococcus Agalactiae	NA	NA	Jünger et al. 2012
Prokaryota	Corynebacterium Striatum		clinical isolate	Lemfack et al. 2016
Eukaryota	Fusarium Oxysporum	0	NA	Li et al. 2018
Eukaryota	Candida Sake		King George Island, South Shetland Islands, Antarctica	Arrarte et al. 2017
Eukaryota	Fusarium Oxysporum		NA	Li et al. 2018
Prokaryota	Pseudomonas Pseudoalcaligenes	promotes the growth of Zea mays L. and confer the resistance to drought stress in this maize	Applied Microbiology and Biotechnology lab, Department of Biosciences, Comsats University Islamabad	Yasmin et al. 2021
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
Prokaryota	Paenibacillus Etheri		isolate from the lichen Rhizocarpon geographicum	Miral et al. 2022
Eukaryota	Metschnikowia Reukaufii	inhibitory and promoting effects on the growth of different microorganisms	isolate from Aconitum piepunense, Ny-Ålesund (Svalbard Archipelago, Arctic); CCTCC (China Center for Type Culture Collection, Wuhan, Hubei, China)	Niu et al. 2022
Eukaryota	Debaryomyces Hansenii	inhibitory and promoting effects on the growth of different microorganisms	isolate from Silene acaulis, Ny-Ålesund (Svalbard Archipelago, Arctic); CCTCC (China Center for Type Culture Collection, Wuhan, Hubei, China)	Niu et al. 2022
Eukaryota	Mrakia Blollopis	inhibitory and promoting effects on the growth of different microorganisms	isolate from Saxifraga cespitosa, Ny-Ålesund (Svalbard Archipelago, Arctic); CCTCC (China Center for Type Culture Collection, Wuhan, Hubei, China)	Niu et al. 2022
Eukaryota	Tausonia Pullulans	inhibitory and promoting effects on the growth of different microorganisms	isolate from Silene acaulis, Ny-Ålesund (Svalbard Archipelago, Arctic); CCTCC (China Center for Type Culture Collection, Wuhan, Hubei, China)	Niu et al. 2022
Eukaryota	Cystofilobasidium Sp.	inhibitory and promoting effects on the growth of different microorganisms	isolate from Silene acaulis, Ny-Ålesund (Svalbard Archipelago, Arctic); CCTCC (China Center for Type Culture Collection, Wuhan, Hubei, China)	Niu et al. 2022
Eukaryota	Cystofilobasidium Capitatum	inhibitory and promoting effects on the growth of different microorganisms	isolate from Silene acaulis, Ny-Ålesund (Svalbard Archipelago, Arctic); CCTCC (China Center for Type Culture Collection, Wuhan, Hubei, China)	Niu et al. 2022
Eukaryota	Muscodor Crispans		Wild pineapple plant, Ananas ananassoides	Mitchell et al. 2010
Prokaryota	Streptomyces Sp.	n/a	NA	Schulz and Dickschat 2007
Prokaryota	Streptomyces Sp.	n/a	NA	Dickschat et al. 2005_2
Prokaryota	Xanthomonas Campestris	n/a	NA	Weise et al. 2012
Eukaryota	Hansenula Holstii		whole beetles, beetle guts, loblolly pine	Brand et al. 1977
Eukaryota	Ascocoryne Sp.		NA	Griffin et al. 2010
Eukaryota	Fusarium Sp.		NA	Brock et al. 2011
Eukaryota	Muscodor Sp.		NA	Zhang et al. 2010
Eukaryota	Xylaria Sp.	na	Haematoxylon brasiletto, Morelos, Mexico	Sánchez-Ortiz et al. 2016
Eukaryota	Muscodor Albus	n/a	NA	Corcuff et al. 2011
Eukaryota	Ascocoryne Sarcoides	n/a	NA	Mallette et al. 2012
Prokaryota	Lentilactobacillus Buchneri	NA	NA	Squara et al. 2022
Prokaryota	Lacticaseibacillus Paracasei	NA	NA	Squara et al. 2022
Eukaryota	Metschnikowia Fructicola	NA	NA	Ljunggren et al. 2019
Eukaryota	Hanseniaspora Uvarum	NA	NA	Ge et al. 2021
Eukaryota	Saccharomycopsis Crataegensis	NA	NA	Ge et al. 2021
Eukaryota	Metschnikowia Pulcherrima	NA	NA	Ge et al. 2021
Eukaryota	Pichia Kluyveri	NA	NA	Ge et al. 2021
Eukaryota	Rhodosporidiobolus Lusitaniae	NA	NA	Ge et al. 2021
Eukaryota	Saccharomyces Cerevisiae	NA	NA	Harris et al. 2021
Eukaryota	Saccharomyces Eubayanus	NA	NA	Mardones 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	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	Lactobacillus Plantarum	NA	NA	Zhang et al. 2022
Eukaryota	Wickerhamomyces Anomalus	NA	NA	Shi et al. 2022
Eukaryota	Saccharomyces Eubayanus	NA	NA	Urbina et al. 2020
Eukaryota	Saccharomyces Eubayanus	NA	NA	Mardones et al. 2020
Eukaryota	Meyerozyma Guilliermondii	NA	NA	Zhao et al. 2022
Eukaryota	Saccharomyces Cerevisiae	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	Hanseniaspora Valbyensis	NA	NA	Tran et al. 2022

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
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	Proteus Mirabilis	Columbia sheep blood	TD/GC-MS and MCC-IMS	no
Prokaryota	Streptococcus Agalactiae	Columbia sheep blood	TD/GC-MS and MCC-IMS	no
Prokaryota	Corynebacterium Striatum	brain heart infusion medium	Porapak / GC/MS	no
Eukaryota	Fusarium Oxysporum	PDA plate	SPME-GC-MS	no
Eukaryota	Candida Sake	Yeast Nitrogen base with 1% pectin	SPME / GCMS	no
Eukaryota	Fusarium Oxysporum	potato dextrose agar	SPME, GC-MS	no
Prokaryota	Pseudomonas Pseudoalcaligenes	LB media	SPME/GC-MS	no
Eukaryota	Grosmannia Clavigera	PDA media	GC-MS	no
Prokaryota	Paenibacillus Etheri	GYM Streptomyces agar medium	SPME/GC-MS	yes
Eukaryota	Metschnikowia Reukaufii	artificial nectar media	GC-MS	no
Eukaryota	Debaryomyces Hansenii	artificial nectar media	GC-MS	no
Eukaryota	Mrakia Blollopis	artificial nectar media	GC-MS	no
Eukaryota	Tausonia Pullulans	artificial nectar media	GC-MS	no
Eukaryota	Cystofilobasidium Sp.	artificial nectar media	GC-MS	no
Eukaryota	Cystofilobasidium Capitatum	artificial nectar media	GC-MS	no
Eukaryota	Muscodor Crispans	potato dextrose agar	SPME-GC-MS	yes
Prokaryota	Streptomyces Sp.	n/a	n/a	no
Prokaryota	Xanthomonas Campestris	NBII	Closed airflow-system/GC-MS and PTR-MS	no
Eukaryota	Hansenula Holstii	PYG	GC-MS	no
Eukaryota	Ascocoryne Sp.			no
Eukaryota	Fusarium Sp.			no
Eukaryota	Muscodor Sp.			no
Eukaryota	Xylaria Sp.	PDA medium	SPME-GC/MS	yes
Eukaryota	Muscodor Albus	n/a	Headspace sampler/GC-MS	no
Eukaryota	Ascocoryne Sarcoides	Minimal medium	PTR-MS and SPME GC-MS	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	Metschnikowia Fructicola	liquid YPD medium	GC-MS	no
Eukaryota	Hanseniaspora Uvarum	grape juice	LC-15C HPLC	no
Eukaryota	Saccharomycopsis Crataegensis	grape juice	LC-15C HPLC	no
Eukaryota	Metschnikowia Pulcherrima	grape juice	LC-15C HPLC	no
Eukaryota	Pichia Kluyveri	grape juice	LC-15C HPLC	no
Eukaryota	Rhodosporidiobolus Lusitaniae	grape juice	LC-15C HPLC	no
Eukaryota	Saccharomyces Cerevisiae	malt extract broth	HS-SPME with GC-MS	no
Eukaryota	Saccharomyces Eubayanus	YPD agar media (yeast extract 1%, peptone 2%, glucose 2% and agar 2%)	HS‐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	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	Lactobacillus Plantarum	chickpea milk	UHPLC/MS	no
Eukaryota	Wickerhamomyces Anomalus	medium consisted of glucose (20 g/l), peptone (5 g/l), agar (20 g/l) and amoxicillin (1 g/l)	SPME with GC-MS	no
Eukaryota	Wickerhamomyces Anomalus	solid-state fermentation starter culture Daqu	SPME coupled with GC-MS	no
Eukaryota	Saccharomyces Eubayanus	beer wort	HS-SPME-GC-MS	no
Eukaryota	Saccharomyces Eubayanus	beer wort	HS‐GC‐FID	no
Eukaryota	Meyerozyma Guilliermondii	synthetic grape juice	HS-SPME	no
Eukaryota	Saccharomyces Cerevisiae	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	Hanseniaspora Valbyensis	sugared green and black tea	HS-SPME-GC/MS	no

(2R)-butan-2-ol

Compound Details

Synonymous names

(R)-(-)-2-Butanol

14898-79-4

(R)-2-Butanol

(2R)-butan-2-ol

2-Butanol, (2R)-

(R)-Butan-2-ol

(-)-2-Butanol

2-Butanol, (2R)- (9CI)

(r)-(-)-sec-butanol

R-(-)-2-Butanol

(R)-(-)-sec-butyl alcohol

(2R)-2-Butanol

2-Butanol, (-)-

r-(-)-sec-butanol

MFCD00064280

DLH38K423J

2-Butanol, (R)-

sec-Butyl Alcohol, (R)-(-)-

UNII-DLH38K423J

l-butanol

r-2-butanol

l-2-Butanol

EINECS 238-967-8

2-Butanol #

(r)(-)-2-butanol

(R)-(-)2-butanol

(R)-(?)-sec-Butyl alcohol

BDBM36156

CHEBI:35686

DTXSID30904709

BUTYL ALCOHOL L-FORM [MI]

BCP06774

(R)-(-)-2-Butanol, 99%

AKOS007930086

DB02606

HY-W087952

DB-009351

B0926

CS-0128797

NS00068696

EN300-116233

J-008537

DC85DE0F-332E-491E-BC2E-35FEBD70F756

Z1203162396

Microorganism:

Yes

IUPAC name

(2R)-butan-2-ol

SMILES

CCC(C)O

Inchi

InChI=1S/C4H10O/c1-3-4(2)5/h4-5H,3H2,1-2H3/t4-/m1/s1

Formula

C₄H₁₀O

PubChem ID

84682

Molweight

74.12

LogP

0.6

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

alcohols

CHEBI-ID

35686

Supernatural-ID

SN0034642-02

mVOC Specific Details

Species emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Eukaryota	Hanseniaspora Uvarum	NA	NA	Ge et al. 2021
Eukaryota	Saccharomycopsis Crataegensis	NA	NA	Ge et al. 2021
Eukaryota	Metschnikowia Pulcherrima	NA	NA	Ge et al. 2021
Eukaryota	Pichia Kluyveri	NA	NA	Ge et al. 2021
Eukaryota	Rhodosporidiobolus Lusitaniae	NA	NA	Ge et al. 2021

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Eukaryota	Hanseniaspora Uvarum	grape juice	LC-15C HPLC	no
Eukaryota	Saccharomycopsis Crataegensis	grape juice	LC-15C HPLC	no
Eukaryota	Metschnikowia Pulcherrima	grape juice	LC-15C HPLC	no
Eukaryota	Pichia Kluyveri	grape juice	LC-15C HPLC	no
Eukaryota	Rhodosporidiobolus Lusitaniae	grape juice	LC-15C HPLC	no

3-methylbutyl Butanoate

Mass-Spectra

Compound Details

Synonymous names

Isoamyl butyrate

Isopentyl butyrate

106-27-4

3-Methylbutyl butanoate

Isoamyl butanoate

ISOPENTYL BUTANOATE

3-Methylbutyl butyrate

Butanoic acid, 3-methylbutyl ester

Butyric acid, isopentyl ester

Isoamyl-n-butyrate

Isopentyl alcohol, butyrate

Isoamyl butylate

Isoamyl n-Butyrate

isoamylbutyrate

FEMA No. 2060

3-Methyl-1-butyl butanoate

Isopentyl-n-butyrate

butanoic acid 3-methylbutyl ester

butyric acid isopentyl ester

505AFM77VU

DTXSID3042059

CHEBI:87422

NSC-6548

WE(4:0(3Me)/4:0)

Butyric Acid Isoamyl Ester

Butyric acid isoamylester

Isoamyl butyrate (natural)

CCRIS 6556

NSC 6548

EINECS 203-380-8

BRN 1702557

UNII-505AFM77VU

AI3-06126

iso-Amyl n-butyrate

3-Methylbutyl n-butyrate

ISOAMYL BUTYRATE [MI]

SCHEMBL112594

ISOAMYL BUTYRATE [FCC]

ISOAMYL BUTYRATE [FHFI]

CHEMBL3187370

DTXCID1022059

NSC6548

Tox21_300384

Isoamyl butyrate, analytical standard

LMFA07010574

MFCD00044888

AKOS015907968

CS-W016198

HY-W015482

Isoamyl butyrate, >=98%, FCC, FG

MCULE-8558213018

NCGC00248015-01

NCGC00254545-01

CAS-106-27-4

LS-13707

DB-254948

B0760

NS00012653

E75851

Isoamyl butyrate, natural, >=98%, FCC, FG

A801410

Q49081089

InChI=1/C9H18O2/c1-4-5-9(10)11-7-6-8(2)3/h8H,4-7H2,1-3H

Microorganism:

Yes

IUPAC name

3-methylbutyl butanoate

SMILES

CCCC(=O)OCCC(C)C

Inchi

InChI=1S/C9H18O2/c1-4-5-9(10)11-7-6-8(2)3/h8H,4-7H2,1-3H3

Formula

C₉H₁₈O₂

PubChem ID

7795

Molweight

158.24

LogP

2.6

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

carboxylic acids

CHEBI-ID

87422

Supernatural-ID

SN0292465

mVOC Specific Details

Boiling Point

Degree	Reference
179 median

MS-Links

MS-MS Spectrum 134549

MS-MS Spectrum 75005

MS-MS Spectrum 134547

MS-MS Spectrum 134548

MS-MS Spectrum 75004

MS-MS Spectrum 75003

1D-NMR-Links

1D NMR Spectrum 2087 - JEOL 400 MHz 1H NMR

1D NMR Spectrum 2781 - Varian 25.16 MHz 13C NMR

Massbank-Links

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP002550

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP006500

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP008044

Species emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Prokaryota	Pseudomonas Aeruginosa	NA	NA	Filipiak et al. 2012
Prokaryota	Klebsiella Pneumoniae		clinical isolate,bacteremic patients	Rees et al. 2017
Prokaryota	Klebsiella Sp.	n/a	NA	Schulz and Dickschat 2007
Eukaryota	Penicillium Roqueforti	n/a	obtained fronm department of Biotechnology , Denmark Technical UniversitÃ¤t at Copenhagen	Jelen 2003
Prokaryota	Lacticaseibacillus Paracasei	NA	NA	Squara et al. 2022
Eukaryota	Hanseniaspora Uvarum	NA	NA	Ge et al. 2021
Eukaryota	Saccharomycopsis Crataegensis	NA	NA	Ge et al. 2021
Eukaryota	Metschnikowia Pulcherrima	NA	NA	Ge et al. 2021
Eukaryota	Pichia Kluyveri	NA	NA	Ge et al. 2021
Eukaryota	Rhodosporidiobolus Lusitaniae	NA	NA	Ge et al. 2021
Eukaryota	Hanseniaspora Uvarum	NA	NA	Mozūraitis et al. 2022
Eukaryota	Pichia Fermentans	NA	NA	Mozūraitis et al. 2022
Eukaryota	Torulaspora Delbrueckii	NA	NA	Mozūraitis et al. 2022
	Saccharomyces Cerevisiae			Qin et al. 2024

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Prokaryota	Pseudomonas Aeruginosa	tryptic soy broth	TD/GC-MS	no
Prokaryota	Klebsiella Pneumoniae	BHI, LB, MHB, TSB	SPME / GCxGC-TOFMS	no
Prokaryota	Klebsiella Sp.	n/a	n/a	no
Eukaryota	Penicillium Roqueforti	wheat kernel medium	incubated at 20Â°C for 14 days, isolation by SPME with different fibres	no
Prokaryota	Lacticaseibacillus Paracasei	maize silage	HS-SPME coupled with GC-TOF MS	no
Eukaryota	Hanseniaspora Uvarum	grape juice	LC-15C HPLC	no
Eukaryota	Saccharomycopsis Crataegensis	grape juice	LC-15C HPLC	no
Eukaryota	Metschnikowia Pulcherrima	grape juice	LC-15C HPLC	no
Eukaryota	Pichia Kluyveri	grape juice	LC-15C HPLC	no
Eukaryota	Rhodosporidiobolus Lusitaniae	grape juice	LC-15C HPLC	no
Eukaryota	Hanseniaspora Uvarum	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	Torulaspora Delbrueckii	YPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar)	SPME-GC-MS	no
	Saccharomyces Cerevisiae	fermentation of mulberry wine	HS-SPME-GC-MS	no

Ethyl 2-methylpropanoate

Mass-Spectra

Compound Details

Synonymous names

ETHYL ISOBUTYRATE

97-62-1

Ethyl 2-methylpropanoate

Isobutyric acid ethyl ester

Ethylisobutyrate

Ethyl isobutanoate

Propanoic acid, 2-methyl-, ethyl ester

Ethyl 2,2-dimethylacetate

Isobutyric acid, ethyl ester

Ethyl 2-methylpropionate

FEMA No. 2428

Propionic acid, 2-methyl-, ethyl ester

Ethyl iso-butyrate

NSC 97194

Ethyl Isobutyrate-d6

ethyl 2-methyl-propionyl

CHEBI:87303

9A9661LN4H

2-methyl-propanoic acid ethyl ester

NSC-97194

Ethyl ester of 2-methyl-propanoic acid

WE(2:0/3:0(2Me))

Ethyl isobutyrate (natural)

EINECS 202-595-4

UN2385

BRN 0773846

UNII-9A9661LN4H

AI3-06121

2-methylpropanoic acid ethyl ester

2-methyl-propionic acid ethyl ester

Ethylmethylpropanoate

ethyl methylpropanoate

Ethyl-2-methylproanoate

Ethyl isobutyrate, 99%

isobutanoic acid ethyl ester

SCHEMBL80284

ETHYL ISOBUTYRATE [MI]

CHEMBL295870

Ethyl 2-methylpropanoate, 9CI

WLN: 2OVY1&1

ETHYL ISOBUTYRATE [FCC]

DTXSID7047728

ETHYL ISOBUTYRATE [FHFI]

FEMA 2428

2-methylpropanoic acid, ethyl ester

NSC97194

ISO BUTYRIC ACID ETHYL ESTER

LMFA07010503

MFCD00009165

Ethyl isobutyrate, analytical standard

AKOS008948132

MCULE-7190269066

UN 2385

Ethyl isobutyrate, >=98%, FCC, FG

BS-24579

I0105

NS00012423

EN300-45229

Ethyl isobutyrate, natural, >=98%, FCC, FG

Ethyl isobutyrate [UN2385] [Flammable liquid]

Q-201085

Q27159510

InChI=1/C6H12O2/c1-4-8-6(7)5(2)3/h5H,4H2,1-3H

Microorganism:

Yes

IUPAC name

ethyl 2-methylpropanoate

SMILES

CCOC(=O)C(C)C

Inchi

InChI=1S/C6H12O2/c1-4-8-6(7)5(2)3/h5H,4H2,1-3H3

Formula

C₆H₁₂O₂

PubChem ID

7342

Molweight

116.16

LogP

1.5

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

esters

CHEBI-ID

87303

Supernatural-ID

SN0407001

mVOC Specific Details

Boiling Point

Degree	Reference
112 median

MS-Links

MS-MS Spectrum 84601

MS-MS Spectrum 84600

MS-MS Spectrum 146491

MS-MS Spectrum 146492

MS-MS Spectrum 146490

MS-MS Spectrum 84602

Massbank-Links

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP002555

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP005912

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP005978

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP006964

Species emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Eukaryota	Candida Albicans	NA	NA	Fitzgerald et al. 2022
Eukaryota	Candida Parapsilosis	NA	NA	Fitzgerald et al. 2022
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
Eukaryota	Geotrichum Candidum		compost mixed with milky fermented product	Zirbes et al. 2011
Eukaryota	Tuber Borchii		T. melanosporum, T. borchii were collected from northern Italy (Piedmont) and T. indicum from Yunnan and Sichuan Provinces (China).	Splivallo et al. 2007b
Prokaryota	Actinomycetes Sp.	n/a	NA	Schulz and Dickschat 2007
Prokaryota	Streptomyces Sp.	n/a	NA	Dickschat et al. 2005_2
Prokaryota	Nannocystis Exedens	n/a	NA	Dickschat et al. 2007
Eukaryota	Cryptococcus Nemorosus	NA	NA	Ljunggren et al. 2019
Eukaryota	Metschnikowia Fructicola	NA	NA	Ljunggren et al. 2019
Eukaryota	Hanseniaspora Uvarum	NA	NA	Ge et al. 2021
Eukaryota	Saccharomycopsis Crataegensis	NA	NA	Ge et al. 2021
Eukaryota	Metschnikowia Pulcherrima	NA	NA	Ge et al. 2021
Eukaryota	Pichia Kluyveri	NA	NA	Ge et al. 2021
Eukaryota	Rhodosporidiobolus Lusitaniae	NA	NA	Ge et al. 2021
Eukaryota	Pichia Fermentans	NA	NA	Mozūraitis et al. 2022
Prokaryota	Psychrobacillus Vulpis	NA	NA	Toral et al. 2021
Eukaryota	Wickerhamomyces Anomalus	NA	NA	Zhao et al. 2022
Eukaryota	Brettanomyces Bruxellensis	NA	NA	Tran et al. 2022
	Meyerozyma Guilliermondii			Xiong et al. 2023
	Saccharomyces Cerevisiae			Qin et al. 2024
	Saccharomyces Cerevisiae			Ji et al. 2024
	Staphylococcus Aureus			Wang et al. 2023

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Eukaryota	Candida Albicans	YPD	SPME/GC-MS	no
Eukaryota	Candida Parapsilosis	YPD	SPME/GC-MS	no
Eukaryota	Aspergillus Flavus	SNA media	SPME/GC-MS	no
Eukaryota	Geotrichum Candidum	medium 863	SPME-GC-MS	yes
Eukaryota	Tuber Borchii			yes
Prokaryota	Actinomycetes Sp.	n/a	n/a	no
Prokaryota	Streptomyces Sp.	n/a	n/a	no
Prokaryota	Nannocystis Exedens	n/a	n/a	no
Eukaryota	Cryptococcus Nemorosus	liquid YPD medium	GC-MS	no
Eukaryota	Metschnikowia Fructicola	liquid YPD medium	GC-MS	no
Eukaryota	Hanseniaspora Uvarum	grape juice	LC-15C HPLC	no
Eukaryota	Saccharomycopsis Crataegensis	grape juice	LC-15C HPLC	no
Eukaryota	Metschnikowia Pulcherrima	grape juice	LC-15C HPLC	no
Eukaryota	Pichia Kluyveri	grape juice	LC-15C HPLC	no
Eukaryota	Rhodosporidiobolus Lusitaniae	grape juice	LC-15C HPLC	no
Eukaryota	Pichia Fermentans	YPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar)	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
Eukaryota	Wickerhamomyces Anomalus	synthetic grape juice	HS-SPME	no
Eukaryota	Brettanomyces Bruxellensis	sugared green and black tea	HS-SPME-GC/MS	no
	Meyerozyma Guilliermondii	YEPD, 10 g/L yeast extrac, 20 g/L peptone, 20 g dextrose	GC-MS and GC-IMS	no
	Saccharomyces Cerevisiae	fermentation of mulberry wine	HS-SPME-GC-MS	no
	Saccharomyces Cerevisiae	Sauce Meat during Storage	SPME–GC–MS	no
	Staphylococcus Aureus	raw Shiyang chicken	HS-GC-IMS/HS-SPME-GC-MS	no

Propyl Propanoate

Mass-Spectra

Compound Details

Synonymous names

PROPYL PROPIONATE

Propyl propanoate

106-36-5

Propanoic acid, propyl ester

n-Propyl propionate

n-Propyl propanoate

Propionic acid, propyl ester

n-Propyl n-propionate

Propylester kyseliny propionove

FEMA No. 2958

Propionic Acid Propyl Ester

NSC 72022

Propionic acid n-propyl ester

Propyl ester of propanoic acid

Propionic acid-propyl ester

G09TRV00GK

DTXSID4042337

CHEBI:89828

NSC-72022

WE(3:0/3:0)

Propyl propionate (natural)

n-Propylpropropionate

EINECS 203-389-7

UNII-G09TRV00GK

Propylester kyseliny propionove [Czech]

BRN 1699993

AI3-24357

Propyl-propanoate

chlorhexidineacetate

n-Propyl n-propanoate

Propyl propionate, 99%

SCHEMBL62961

4-02-00-00707 (Beilstein Handbook Reference)

WLN: 3OV2

PROPYL PROPANOATE [MI]

PROPYL PROPIONATE [FCC]

CHEMBL3185284

DTXCID2022337

PROPYL PROPIONATE [FHFI]

FEMA 2958

AMY21939

NSC72022

Tox21_301107

LMFA07010412

MFCD00009373

AKOS008947790

MCULE-2749425161

Propyl propionate, >=98%, FCC, FG

NCGC00248289-01

NCGC00255007-01

CAS-106-36-5

LS-13177

DB-040686

NS00013167

P0511

F87292

J-001582

Q3119221

Propyl propionate, natural (US), >=98%, FCC, FG

Microorganism:

Yes

IUPAC name

propyl propanoate

SMILES

CCCOC(=O)CC

Inchi

InChI=1S/C6H12O2/c1-3-5-8-6(7)4-2/h3-5H2,1-2H3

Formula

C₆H₁₂O₂

PubChem ID

7803

Molweight

116.16

LogP

1.7

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

esters

CHEBI-ID

89828

Supernatural-ID

SN0222065

mVOC Specific Details

Boiling Point

Degree	Reference
122 median

MS-Links

MS-MS Spectrum 121089

MS-MS Spectrum 64037

MS-MS Spectrum 121091

MS-MS Spectrum 64035

MS-MS Spectrum 64036

MS-MS Spectrum 121090

Massbank-Links

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP001495

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP005178

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP005182

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP006390

Species emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Eukaryota	Tuber Aestivum	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 Melanosporum	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 Rufum	n/a	Ayme Truffe of Grignan, 26230 France	March et al. 2006
Eukaryota	Tuber Simonea	n/a	Ayme Truffe of Grignan, 26230 France	March et al. 2006
Eukaryota	Tuber Mesentericum	None	None	March et al. 2006
Prokaryota	Lentilactobacillus Buchneri	NA	NA	Squara et al. 2022
Prokaryota	Lacticaseibacillus Paracasei	NA	NA	Squara et al. 2022
Eukaryota	Hanseniaspora Uvarum	NA	NA	Ge et al. 2021
Eukaryota	Saccharomycopsis Crataegensis	NA	NA	Ge et al. 2021
Eukaryota	Metschnikowia Pulcherrima	NA	NA	Ge et al. 2021
Eukaryota	Pichia Kluyveri	NA	NA	Ge et al. 2021
Eukaryota	Rhodosporidiobolus Lusitaniae	NA	NA	Ge et al. 2021
	Meyerozyma Guilliermondii			Xiong et al. 2023
	Lentinula Edodes			Geng et al. 2024

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Eukaryota	Tuber Aestivum	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 Melanosporum	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 Rufum	n/a	Pressure balanced head-space sampling and GC/TOF-MS	no
Eukaryota	Tuber Simonea	n/a	Pressure balanced head-space sampling and GC/TOF-MS	no
Eukaryota	Tuber Mesentericum	None	Pressure balanced head-space sampling and GC/TOF-MS	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	Hanseniaspora Uvarum	grape juice	LC-15C HPLC	no
Eukaryota	Saccharomycopsis Crataegensis	grape juice	LC-15C HPLC	no
Eukaryota	Metschnikowia Pulcherrima	grape juice	LC-15C HPLC	no
Eukaryota	Pichia Kluyveri	grape juice	LC-15C HPLC	no
Eukaryota	Rhodosporidiobolus Lusitaniae	grape juice	LC-15C HPLC	no
	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

Propyl Acetate

Mass-Spectra

Compound Details

Synonymous names

Propyl acetate

109-60-4

N-PROPYL ACETATE

Acetic acid, propyl ester

Propyl ethanoate

1-Acetoxypropane

1-Propyl acetate

n-Propyl ethanoate

Octan propylu

Acetic acid n-propyl ester

Acetate de propyle normal

n-Propyl acetate (natural)

Acetic acid propyl ester

FEMA No. 2925

Propylester kyseliny octove

NSC 72025

HSDB 161

n-propanol acetate

EINECS 203-686-1

Acetic acid, n-propyl ester

UNII-4AWM8C91G6

BRN 1740764

4AWM8C91G6

DTXSID6021901

CHEBI:40116

AI3-24156

NSC-72025

DTXCID301901

ACETIC ACID,PROPYL ESTER

EC 203-686-1

4-02-00-00138 (Beilstein Handbook Reference)

PROPYL ACETATE (USP-RS)

PROPYL ACETATE [USP-RS]

Octan propylu [Polish]

Acetate de propyle normal [French]

Propylester kyseliny octove [Czech]

UN1276

?Propyl acetate

Propyl acetate, 99%

CH3COOCH2CH2CH3

Acetic acid-n-propyl ester

Propyl ester of acetic acid

PROPYL ACETATE [MI]

FEMA NUMBER 2935

SCHEMBL14991

PROPYL ACETATE [FCC]

WLN: 3OV1

CHEMBL44857

PROPYL ACETATE [FHFI]

PROPYL ACETATE [INCI]

Propyl acetate, >=99.5%

Propyl acetate, >=98%, FG

N-PROPYL ACETATE [HSDB]

N-Propyl acetate LBG-64752

Propyl acetate, analytical standard

ACETIC ACID, N-PROPYL ETHER

NSC72025

Tox21_202012

MFCD00009372

STL280317

AKOS008949448

DB01670

MCULE-7327042566

UN 1276

NCGC00249148-01

NCGC00259561-01

CAS-109-60-4

LS-13075

DB-040874

A0044

NS00003289

Propyl acetate, natural, >=97%, FCC, FG

n-Propyl acetate [UN1276] [Flammable liquid]

Q415750

Analytical Reagent, inverted exclamation markY99.0%

J-002310

InChI=1/C5H10O2/c1-3-4-7-5(2)6/h3-4H2,1-2H

Propyl acetate, United States Pharmacopeia (USP) Reference Standard

Propyl Acetate, Pharmaceutical Secondary Standard; Certified Reference Material

Microorganism:

Yes

IUPAC name

propyl acetate

SMILES

CCCOC(=O)C

Inchi

InChI=1S/C5H10O2/c1-3-4-7-5(2)6/h3-4H2,1-2H3

Formula

C₅H₁₀O₂

PubChem ID

7997

Molweight

102.13

LogP

1.2

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

esters

CHEBI-ID

40116

Supernatural-ID

SN0453233

mVOC Specific Details

Boiling Point

Degree	Reference
101.3 °C peer reviewed

Volatilization

The Henry's Law constant for n-propyl acetate is reported as 2.18X10-4 atm-cu m/mole(1). This Henry's Law constant indicates that n-propyl acetate is expected to volatilize from water surfaces(2). Based on this Henry's Law constant, the volatilization half-life from a model river (1 m deep, flowing 1 m/sec, wind velocity of 3 m/sec)(2) is estimated as 7 hours(SRC). The volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec)(2) is estimated as 5.2 days(SRC). n-Propyl acetate's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). n-Propyl acetate is expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 35.9 mm Hg(3).
Literature: (1) Staudinger J, Roberts PV; Crit Rev Environ Sci Technol 26: 205-97 (1996) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (3) Yaws CL; Handbook of Vapor Pressure Vol 2 C5-C7 Compounds. Houston, TX: Gulf Publ Co TX (1994)

Soil Adsorption

Using a structure estimation method based on molecular connectivity indices(1), the Koc of n-propyl acetate can be estimated to be 10(SRC). According to a classification scheme(2), this estimated Koc value suggests that n-propyl acetate is expected to have very high mobility in soil.
Literature: (1) US EPA; Estimation Program Interface (EPI) Suite. Ver. 4.1. Jan, 2011. Available from, as of Oct 19, 2011: http://www.epa.gov/oppt/exposure/pubs/episuitedl.htm (2) Swann RL et al; Res Rev 85: 17-28 (1983)

Vapor Pressure

Pressure	Reference
35.9 mm Hg at 25 deg C	Yaws CL; Handbook of Vapor Pressure Volume 2 C5-C7 Compounds. Houston, TX; Gulf Publ. Co. (1994)

MS-Links

MS-MS Spectrum 162295

MS-MS Spectrum 162294

MS-MS Spectrum 162296

1D-NMR-Links

Massbank-Links

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP001194

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP001195

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP001301

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP001520

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP005175

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP007066

Species emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Eukaryota	Candida Glabrata	NA	NA	Hertel et al. 2016a
Eukaryota	Candida Albicans	NA	NA	Hertel et al. 2016a
Eukaryota	Candida Tropicalis	NA	NA	Hertel et al. 2016a
Prokaryota	Escherichia Coli	NA	NA	Boots et al. 2014
Eukaryota	Fusarium Oxysporum		onion	Wang et al. 2018
Eukaryota	Fusarium Proliferatum		onion	Wang et al. 2018
Eukaryota	Tuber Rufum		NA	March et al. 2006
Prokaryota	Lactobacillus Salivarius	as a biomarker for a breath test for detection of caries	NA	Hertel et al. 2016
Eukaryota	Penicillium Commune	na	in dry-cured meat products, cheese	Sunesson et al. 1995
Prokaryota	Lentilactobacillus Buchneri	NA	NA	Squara et al. 2022
Prokaryota	Lacticaseibacillus Paracasei	NA	NA	Squara et al. 2022
Eukaryota	Metschnikowia Pulcherrima	NA	NA	Ljunggren et al. 2019
Eukaryota	Hanseniaspora Uvarum	NA	NA	Ge et al. 2021
Eukaryota	Saccharomycopsis Crataegensis	NA	NA	Ge et al. 2021
Eukaryota	Metschnikowia Pulcherrima	NA	NA	Ge et al. 2021
Eukaryota	Pichia Kluyveri	NA	NA	Ge et al. 2021
Eukaryota	Rhodosporidiobolus Lusitaniae	NA	NA	Ge et al. 2021
Eukaryota	Hanseniaspora Uvarum	NA	NA	Mozūraitis et al. 2022
Eukaryota	Pichia Anomala	NA	NA	Mozūraitis et al. 2022
Eukaryota	Metschnikowia Pulcherrima	NA	NA	Mozūraitis et al. 2022
Eukaryota	Saccharomycopsis Vini	NA	NA	Zhao et al. 2022
Eukaryota	Wickerhamomyces Anomalus	NA	NA	Zhao et al. 2022
Eukaryota	Hanseniaspora Valbyensis	NA	NA	Tran et al. 2022

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Eukaryota	Candida Glabrata	SDA	TD/GC-MS	no
Eukaryota	Candida Albicans	SDA	TD/GC-MS	no
Eukaryota	Candida Tropicalis	SDA	TD/GC-MS	no
Prokaryota	Escherichia Coli	Mueller–Hinton	TD/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
Eukaryota	Tuber Rufum		Pressure balanced head-space sampling and GC/TOF-MS	no
Prokaryota	Lactobacillus Salivarius	Brain-Heart-Infusion agar	Tenax-trap/GC-MS	no
Eukaryota	Penicillium Commune	MEA	GC/MS	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	Metschnikowia Pulcherrima	liquid YPD medium	GC-MS	no
Eukaryota	Hanseniaspora Uvarum	grape juice	LC-15C HPLC	no
Eukaryota	Saccharomycopsis Crataegensis	grape juice	LC-15C HPLC	no
Eukaryota	Metschnikowia Pulcherrima	grape juice	LC-15C HPLC	no
Eukaryota	Pichia Kluyveri	grape juice	LC-15C HPLC	no
Eukaryota	Rhodosporidiobolus Lusitaniae	grape juice	LC-15C HPLC	no
Eukaryota	Hanseniaspora Uvarum	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
Eukaryota	Saccharomycopsis Vini	synthetic grape juice	HS-SPME	no
Eukaryota	Wickerhamomyces Anomalus	synthetic grape juice	HS-SPME	no
Eukaryota	Hanseniaspora Valbyensis	sugared green and black tea	HS-SPME-GC/MS	no

2-methylpropyl Propanoate

Mass-Spectra

Compound Details

Synonymous names

Isobutyl propionate

540-42-1

Isobutyl propanoate

2-METHYLPROPYL PROPANOATE

Propanoic acid, 2-methylpropyl ester

Propionic Acid Isobutyl Ester

2-Methylpropyl propionate

Propionic acid, isobutyl ester

2-Methyl-1-propyl propanoate

FEMA No. 2212

iso-Butyl n-propionate

8Q382JSY9T

Isobutyl ester of propanoic acid

NSC-8450

WE(3:0(2Me)/3:0)

Isobutyl propionate (natural)

NSC 8450

EINECS 208-746-0

UN2394

BRN 1745554

UNII-8Q382JSY9T

isobutylpropionat

AI3-28238

Propanoic acid 2-methylpropyl ester

Isobutyl propionate, 98%

Isobutyl propionate [UN2394] [Flammable liquid]

SCHEMBL124736

DTXSID8060240

ISOBUTYL PROPIONATE [MI]

WLN: 2VO1Y1&1

CHEBI:88813

FEMA 2212

NSC8450

ISOBUTYL PROPIONATE [FHFI]

Isobutyl propionate, >=98%, FG

LMFA07010567

MFCD00009307

AKOS015895155

MCULE-4196106578

UN 2394

Isobutyl propionate, natural, 98%, FG

LS-13343

NS00012687

P0506

Isobutyl propionate [UN2394] [Flammable liquid]

Q27160785

InChI=1/C7H14O2/c1-4-7(8)9-5-6(2)3/h6H,4-5H2,1-3H

Microorganism:

Yes

IUPAC name

2-methylpropyl propanoate

SMILES

CCC(=O)OCC(C)C

Inchi

InChI=1S/C7H14O2/c1-4-7(8)9-5-6(2)3/h6H,4-5H2,1-3H3

Formula

C₇H₁₄O₂

PubChem ID

10895

Molweight

130.18

LogP

2.2

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

esters

CHEBI-ID

88813

Supernatural-ID

SN0100042

mVOC Specific Details

Boiling Point

Degree	Reference
66 median

MS-Links

MS-MS Spectrum 42895

MS-MS Spectrum 42894

MS-MS Spectrum 144870

MS-MS Spectrum 144872

MS-MS Spectrum 42896

MS-MS Spectrum 144871

Massbank-Links

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP001497

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP005898

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP005961

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP006393

Species emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Prokaryota	Klebsiella Pneumoniae		NA	Rees et al. 2017
Prokaryota	Xanthomonas Campestris	n/a	NA	Weise et al. 2012
Eukaryota	Antrodia Camphorata		NA	Chen et al. 2007
Eukaryota	Hanseniaspora Uvarum	NA	NA	Ge et al. 2021
Eukaryota	Saccharomycopsis Crataegensis	NA	NA	Ge et al. 2021
Eukaryota	Metschnikowia Pulcherrima	NA	NA	Ge et al. 2021
Eukaryota	Pichia Kluyveri	NA	NA	Ge et al. 2021
Eukaryota	Rhodosporidiobolus Lusitaniae	NA	NA	Ge et al. 2021
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	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

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Prokaryota	Klebsiella Pneumoniae	LB	SPME / GCxGC-TOFMS	no
Prokaryota	Xanthomonas Campestris	NBII	Closed airflow-system/GC-MS and PTR-MS	no
Eukaryota	Antrodia Camphorata			no
Eukaryota	Hanseniaspora Uvarum	grape juice	LC-15C HPLC	no
Eukaryota	Saccharomycopsis Crataegensis	grape juice	LC-15C HPLC	no
Eukaryota	Metschnikowia Pulcherrima	grape juice	LC-15C HPLC	no
Eukaryota	Pichia Kluyveri	grape juice	LC-15C HPLC	no
Eukaryota	Rhodosporidiobolus Lusitaniae	grape juice	LC-15C HPLC	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	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

Pentyl Acetate

Mass-Spectra

Compound Details

Synonymous names

Amyl acetate

Pentyl acetate

628-63-7

n-Amyl acetate

N-PENTYL ACETATE

Acetic acid, pentyl ester

Amyl acetic ester

1-Pentyl acetate

n-Pentyl ethanoate

Birnenoel

Pent-acetate

Acetic acid, amyl ester

Amyl acetic ether

Pent-acetate 28

1-Pentanol acetate

Acetic acid pentyl ester

Amylazetat

Octan amylu

Acetate d'amyle

Primary amyl acetate

pentyl ethanoate

Amylester kyseliny octove

Acetic acid n-amyl ester

1-Acetoxypentane

NSC 7923

1-Pentanol, acetate

828-63-7

Acetic acid, n-pentyl ester

92Q24NH7AS

DTXSID1027263

CHEBI:87362

NSC-7923

MFCD00009500

Prim-amyl acetate

Amylazetat [German]

DTXCID107263

Holiday Pet Repellent

Holiday Repellent Dust

Octan amylu [Polish]

Caswell No. 049A

n-Amyl acetate, normal

Acetate d'amyle [French]

Amyl acetate, n-

CAS-628-63-7

Dymon SWH Wasp & Hornet Spray

HSDB 5126

Amylester kyseliny octove [Czech]

n-Amyl acetate, normal (natural)

EINECS 211-047-3

UN1104

Amyl acetate (commercial)

EPA Pesticide Chemical Code 000169

Pentyl ester of acetic acid

BRN 1744753

pentylethanoate

UNII-92Q24NH7AS

n-pentylacetate

Amyl acetates

AI3-02729

Pentyl acetate, 99%

Acetic Acid Amyl Ester

Acetic acid, N-amyl ester

AMYL ACETATE [II]

AMYL ACETATE [INCI]

SCHEMBL10663

4-02-00-00152 (Beilstein Handbook Reference)

WLN: 5OV1

AMYL ACETATE [MART.]

CHEMBL47769

Amyl acetate, >=99%, FG

N-AMYL ACETATE [HSDB]

NSC7923

Pentyl acetate, analytical standard

Tox21_201628

Tox21_300360

LMFA07010176

STL268857

AKOS009031544

MCULE-4911325533

NCGC00248005-01

NCGC00248005-02

NCGC00254285-01

NCGC00259177-01

A0021

NS00008926

Amyl acetates [UN1104] [Flammable liquid]

EN300-19874

A834045

Pentyl acetate, puriss. p.a., >=98.5% (GC)

Q416972

J-003589

Z104475894

InChI=1/C7H14O2/c1-3-4-5-6-9-7(2)8/h3-6H2,1-2H

Microorganism:

Yes

IUPAC name

pentyl acetate

SMILES

CCCCCOC(=O)C

Inchi

InChI=1S/C7H14O2/c1-3-4-5-6-9-7(2)8/h3-6H2,1-2H3

Formula

C₇H₁₄O₂

PubChem ID

12348

Molweight

130.18

LogP

1.9

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

esters

CHEBI-ID

87362

Supernatural-ID

SN0284818

mVOC Specific Details

Boiling Point

Degree	Reference
149.2 °C peer reviewed

Volatilization

The Henry's Law constant for n-amyl acetate is reported as 3.88X10-4 atm-cu m/mole(1). This Henry's Law constant indicates that n-amyl acetate is expected to volatilize from water surfaces(2). Based on this Henry's Law constant, the volatilization half-life from a model river (1 m deep, flowing 1 m/sec, wind velocity of 3 m/sec)(2) is estimated as 6 hours(SRC). The volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec)(2) is estimated as 5.3 days(SRC). n-Amyl acetate's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). n-Amyl acetate is expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 3.5 mm Hg(3).
Literature: (1) Taft RW et al; Nature 313: 384-86 (1985) (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. New York, NY: Hemisphere Publ Corp (1989)

Soil Adsorption

Using a structure estimation method based on molecular connectivity indices(1), the Koc of n-amyl acetate can be estimated to be 34(SRC). According to a classification scheme(2), this estimated Koc value suggests that n-amyl acetate is expected to have very high mobility in soil.
Literature: (1) US EPA; Estimation Program Interface (EPI) Suite. Ver. 4.1. Jan, 2011. Available from, as of Nov 7, 2011: http://www.epa.gov/oppt/exposure/pubs/episuitedl.htm (2) Swann RL et al; Res Rev 85: 17-28 (1983)

Vapor Pressure

Pressure	Reference
3.5 mm Hg at 25 deg C /from experimentally derived coefficients/	Daubert, T.E., R.P. Danner. Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, D.C.: Taylor and Francis, 1989.

MS-Links

Massbank-Links

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP001526

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP001687

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP002138

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP005161

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP005192

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP006230

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP007071

Species emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Eukaryota	Mrakia Blollopis	inhibitory and promoting effects on the growth of different microorganisms	isolate from Saxifraga cespitosa, Ny-Ålesund (Svalbard Archipelago, Arctic); CCTCC (China Center for Type Culture Collection, Wuhan, Hubei, China)	Niu et al. 2022
Eukaryota	Tausonia Pullulans	inhibitory and promoting effects on the growth of different microorganisms	isolate from Silene acaulis, Ny-Ålesund (Svalbard Archipelago, Arctic); CCTCC (China Center for Type Culture Collection, Wuhan, Hubei, China)	Niu et al. 2022
Eukaryota	Trichoderma Atroviride	na	water damaged buildings, Belgium	Polizzi et al. 2012
Prokaryota	Lentilactobacillus Buchneri	NA	NA	Squara et al. 2022
Prokaryota	Lacticaseibacillus Paracasei	NA	NA	Squara et al. 2022
Eukaryota	Hanseniaspora Uvarum	NA	NA	Ge et al. 2021
Eukaryota	Saccharomycopsis Crataegensis	NA	NA	Ge et al. 2021
Eukaryota	Metschnikowia Pulcherrima	NA	NA	Ge et al. 2021
Eukaryota	Pichia Kluyveri	NA	NA	Ge et al. 2021
Eukaryota	Rhodosporidiobolus Lusitaniae	NA	NA	Ge et al. 2021
	Meyerozyma Guilliermondii			Xiong et al. 2023

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Eukaryota	Mrakia Blollopis	artificial nectar media	GC-MS	no
Eukaryota	Tausonia Pullulans	artificial nectar media	GC-MS	no
Eukaryota	Trichoderma Atroviride	malt extract agar; potato dextrose agar; water agar; yeast extract agar; Czapek agar	SPME-GC/MS	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	Hanseniaspora Uvarum	grape juice	LC-15C HPLC	no
Eukaryota	Saccharomycopsis Crataegensis	grape juice	LC-15C HPLC	no
Eukaryota	Metschnikowia Pulcherrima	grape juice	LC-15C HPLC	no
Eukaryota	Pichia Kluyveri	grape juice	LC-15C HPLC	no
Eukaryota	Rhodosporidiobolus Lusitaniae	grape juice	LC-15C HPLC	no
	Meyerozyma Guilliermondii	YEPD, 10 g/L yeast extrac, 20 g/L peptone, 20 g dextrose	GC-MS and GC-IMS	no

Butyl Acetate

Mass-Spectra

Compound Details

Synonymous names

Butyl acetate

N-BUTYL ACETATE

123-86-4

Acetic acid, butyl ester

Butyl ethanoate

1-Butyl acetate

Acetic Acid Butyl Ester

n-Butylacetate

n-Butyl ethanoate

Butylacetat

Acetic acid n-butyl ester

Acetate de butyle

Butylacetaten

1-acetoxybutane

Octan n-butylu

Butyle (acetate de)

Butylester kyseliny octove

Butyl ester of acetic acid

NSC 9298

Butile(acetati di)

1-Butanol, acetate

MFCD00009445

CH3COO(CH2)3CH3

n-Butyl acetate, HPLC Grade

DTXSID3021982

CHEBI:31328

NSC-9298

1-Butylacetate

464P5N1905

Butyl acetate, n-

Butylacetat [German]

Butylacetaten [Dutch]

Octan n-butylu [Polish]

n-Butyl acetate (natural)

Acetate de butyle [French]

Butyle (acetate de) [French]

Butile (acetati di)

CCRIS 2287

HSDB 152

Butile (acetati di) [Italian]

Butylester kyseliny octove [Czech]

EINECS 204-658-1

BRN 1741921

ACETIC ACID,BUTYL ESTER

AI3-00406

nBuOAc

AcOBu

BuOAc

UNII-464P5N1905

n-BuOAc

Butyle(acetate de)

Essigsaeurebutylester

normal-butyl acetate

Essigsaeure-n-butylester

Butyl ester, acetic acid

EC 204-658-1

Acetic acid, n-butyl ester

BUTYL ACETATE [FCC]

SCHEMBL14969

BUTYL ACETATE [FHFI]

BUTYL ACETATE [INCI]

4-02-00-00143 (Beilstein Handbook Reference)

WLN: 4OV1

N-BUTYL ACETATE [MI]

n-Butyl acetate, ACS reagent

BUTYL ACETATE [MART.]

BUTYL ESTER ACETIC ACID

Butyl acetate, AR, 99.5%

Butyl acetate, LR, >=98%

CHEMBL284391

DTXCID101982

BUTYL ACETATE [USP-RS]

N-BUTYL ACETATE [HSDB]

FEMA NO. 2174

n-Butyl acetate Biochemical grade

NSC9298

Butyl acetate, ampule of 100 mg

Butyl acetate, analytical standard

Butyl acetate, anhydrous, >=99%

AMY11075

Butyl acetate, for HPLC, 99.7%

n-Butyl acetate, analytical standard

Tox21_201052

n-Butyl acetate, Semiconductor Grade

STL282735

Butyl acetate, >=99%, FCC, FG

AKOS000120198

Butyl acetate, natural, >=98%, FG

MCULE-2107021121

Butyl acetate, ACS reagent, >=99.5%

Butyl acetate, ReagentPlus(R), 99.5%

NCGC00091573-01

NCGC00091573-02

NCGC00258605-01

CAS-123-86-4

Butyl acetate, puriss. p.a., ACS reagent

A0024

A0228

Butyl acetate, SAJ first grade, >=98.0%

NS00009199

Butyl acetate, JIS special grade, >=99.0%

EN300-21265

n-Butylacetate 100 microg/mL in Acetonitrile

for HPLC, inverted exclamation markY99.7%(GC)

n-Butyl acetate [UN1123] [Flammable liquid]

A805161

Q411073

J-004991

J-519958

Q-200771

TRIBUTYL ACETYLCITRATE IMPURITY E [EP IMPURITY]

F0001-0371

Butyl acetate, >=99.5%, suitable for atomic absorption spectrometry

Butyl acetate, United States Pharmacopeia (USP) Reference Standard

InChI=1/C6H12O2/c1-3-4-5-8-6(2)7/h3-5H2,1-2H

Butyl acetate, Pharmaceutical Secondary Standard; Certified Reference Material

8JZ

Microorganism:

Yes

IUPAC name

butyl acetate

SMILES

CCCCOC(=O)C

Inchi

InChI=1S/C6H12O2/c1-3-4-5-8-6(2)7/h3-5H2,1-2H3

Formula

C₆H₁₂O₂

PubChem ID

31272

Molweight

116.16

LogP

1.8

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

esters

CHEBI-ID

31328

Supernatural-ID

SN0068298

mVOC Specific Details

Boiling Point

Degree	Reference
126 °C peer reviewed

Volatilization

The Henry's Law constant for n-butyl acetate is 2.81X10-4 atm-cu m/mole(1). This Henry's Law constant indicates that n-butyl acetate is expected to volatilize from water surfaces(2). Based on this Henry's Law constant, the volatilization half-life from a model river (1 m deep, flowing 1 m/sec, wind velocity of 3 m/sec)(2) is estimated as 6.5 hours(SRC). The volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec)(2) is estimated as 5.3 days(SRC). n-Butyl acetate's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). n-Butyl acetate is expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 11.5 mm Hg(3).
Literature: (1) Staudinger J, Roberts PV; Crit Rev Environ Sci Technol 26: 205-97 (1996) (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. New York, NY: Hemisphere Pub Corp (1989)

Soil Adsorption

Using a structure estimation method based on molecular connectivity indices(1), the Koc of n-butyl acetate can be estimated to be 19(SRC). According to a classification scheme(2), this estimated Koc value suggests that n-butyl acetate is expected to have very high mobility in soil.
Literature: (1) US EPA; Estimation Program Interface (EPI) Suite. Ver. 4.1. Jan, 2011. Available from, as of Oct 13, 2011: http://www.epa.gov/oppt/exposure/pubs/episuitedl.htm (2) Swann RL et al; Res Rev 85: 17-28 (1983)

Vapor Pressure

Pressure	Reference
11.5 mm Hg at 25 deg C /ext/	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-Fac_Eng_Univ_Tokyo-JP001198

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP001199

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP001302

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP001522

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP005179

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP007068

Species emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Prokaryota	Escherichia Coli	NA	NA	Hewett et al. 2020
Prokaryota	Staphylococcus Aureus	NA	NA	Filipiak et al. 2012
Eukaryota	Saccharomyces Cerevisiae		NA	Tejero Rioseras et al. 2017
Prokaryota	Staphylococcus Aureus		China Center of Industrial Culture collection	Wang et al. 2018
Prokaryota	Bacillus Subtilis		vermicompost	Mu et al. 2017
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	Staphylococcus Aureus		American Type Culture Collection	Jenkins and Bean 2020
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	Tuber Simonea	n/a	Ayme Truffe of Grignan, 26230 France	March et al. 2006
Prokaryota	Myxobacterium Sp.	n/a	NA	Dickschat et al. 2004
Prokaryota	Streptomyces Sp.	n/a	NA	Dickschat et al. 2005_2
Prokaryota	Stigmatella Aurantiaca	n/a	NA	Dickschat et al. 2005_5
Prokaryota	Escherichia Coli	n/a	NA	Tait et al. 2014
Prokaryota	Klebsiella Pneumoniae	n/a	NA	Tait et al. 2014
Prokaryota	Staphylococcus Aureus	n/a	NA	Tait et al. 2014
Eukaryota	Endoconidiophora Coerulescens		NA	Birkinshaw and Morgan 1950
Eukaryota	Hanseniaspora Uvarum	NA	NA	Ge et al. 2021
Eukaryota	Saccharomycopsis Crataegensis	NA	NA	Ge et al. 2021
Eukaryota	Metschnikowia Pulcherrima	NA	NA	Ge et al. 2021
Eukaryota	Pichia Kluyveri	NA	NA	Ge et al. 2021
Eukaryota	Rhodosporidiobolus Lusitaniae	NA	NA	Ge et al. 2021
Eukaryota	Hanseniaspora Uvarum	NA	NA	Mozūraitis et al. 2022
Eukaryota	Pichia Kudriavzevii	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

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Prokaryota	Escherichia Coli	LB	SPME/GC-MS	no
Prokaryota	Staphylococcus Aureus	tryptic soy broth	TD/GC-MS	no
Eukaryota	Saccharomyces Cerevisiae	yeast nitrogen base, 2% glucose	SESI-HRMS	no
Prokaryota	Staphylococcus Aureus	Sodium chloride broth	SPME, GC-MS	no
Prokaryota	Bacillus Subtilis		GC–MS	yes
Prokaryota	Paenibacillus Polymyxa	NA 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 Aureus	BHI media	HS-SPME/GC×GC-TOFMS	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	Tuber Simonea	n/a	Pressure balanced head-space sampling and GC/TOF-MS	no
Prokaryota	Myxobacterium Sp.	n/a	n/a	no
Prokaryota	Streptomyces Sp.	n/a	n/a	no
Prokaryota	Stigmatella Aurantiaca	n/a	n/a	no
Prokaryota	Escherichia Coli	BHI Broth/ TS Broth/Glucose EF base broth	GC-MS /Polar and non-polar GC Column	no
Prokaryota	Klebsiella Pneumoniae	BHI Broth/ TS Broth/Glucose EF base broth	GC-MS /Polar and non-polar GC Column	no
Prokaryota	Staphylococcus Aureus	BHI Broth/ TS Broth/Glucose EF base broth	GC-MS /Polar and non-polar GC Column	no
Eukaryota	Endoconidiophora Coerulescens			no
Eukaryota	Hanseniaspora Uvarum	grape juice	LC-15C HPLC	no
Eukaryota	Saccharomycopsis Crataegensis	grape juice	LC-15C HPLC	no
Eukaryota	Metschnikowia Pulcherrima	grape juice	LC-15C HPLC	no
Eukaryota	Pichia Kluyveri	grape juice	LC-15C HPLC	no
Eukaryota	Rhodosporidiobolus Lusitaniae	grape juice	LC-15C HPLC	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	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	Staphylococcus Equorum	tryptic soy agar (TSA, Panreac Applichem) medium	HS-SPME-GC/MS	no
Prokaryota	Peribacillus Sp.	MOLP	HS-SPME-GC/MS	no

3-methylbutyl Decanoate

Compound Details

Synonymous names

Isoamyl decanoate

2306-91-4

3-Methylbutyl decanoate

Isopentyl decanoate

Decanoic acid, 3-methylbutyl ester

n-Capric acid isoamyl ester

isoamyl caprate

iso-Amyl n-decanoate

Pentadecanoic acid, 3-methylbutyl ester

Z10YO60833

Decanoic Acid Isoamyl Ester

Isoamyl decanoate (natural)

Isopentyldecanoate

UNII-Z10YO60833

EINECS 218-982-6

Isopentyl decanoate #

ISOPENTYL CAPRATE

SCHEMBL334155

N-CAPRICACIDISOAMYLESTER

Isopentyl decanoate, AldrichCPR

CHEMBL4633592

DTXSID7062320

CHEBI:172090

ISOPENTYL ALCOHOL, DECANOATE

LMFA07010758

MFCD00053822

DECANOIC ACID, ISOPENTYL ESTER

AKOS028108498

3-Methylbuthyl ester pentadecanoic acid

HY-W127421

BS-22073

3-Methylbuthyl ester of pentadecanoic acid

CS-0185655

D0019

NS00020400

D89578

Q27294849

Microorganism:

Yes

IUPAC name

3-methylbutyl decanoate

SMILES

CCCCCCCCCC(=O)OCCC(C)C

Inchi

InChI=1S/C15H30O2/c1-4-5-6-7-8-9-10-11-15(16)17-13-12-14(2)3/h14H,4-13H2,1-3H3

Formula

C₁₅H₃₀O₂

PubChem ID

75320

Molweight

242.4

LogP

5.9

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

esters

CHEBI-ID

172090

Supernatural-ID

SN0427241

mVOC Specific Details

Boiling Point

Degree	Reference
286 median

Massbank-Links

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP006140

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP006218

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP007202

Species emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Eukaryota	Hanseniaspora Uvarum	NA	NA	Ge et al. 2021
Eukaryota	Saccharomycopsis Crataegensis	NA	NA	Ge et al. 2021
Eukaryota	Metschnikowia Pulcherrima	NA	NA	Ge et al. 2021
Eukaryota	Pichia Kluyveri	NA	NA	Ge et al. 2021
Eukaryota	Rhodosporidiobolus Lusitaniae	NA	NA	Ge et al. 2021
Eukaryota	Saccharomyces Eubayanus	NA	NA	Mardones et al. 2022
Eukaryota	Saccharomyces Paradoxus	NA	NA	Mozūraitis et al. 2022
Eukaryota	Saccharomyces Eubayanus	NA	NA	Urbina et al. 2020

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Eukaryota	Hanseniaspora Uvarum	grape juice	LC-15C HPLC	no
Eukaryota	Saccharomycopsis Crataegensis	grape juice	LC-15C HPLC	no
Eukaryota	Metschnikowia Pulcherrima	grape juice	LC-15C HPLC	no
Eukaryota	Pichia Kluyveri	grape juice	LC-15C HPLC	no
Eukaryota	Rhodosporidiobolus Lusitaniae	grape juice	LC-15C HPLC	no
Eukaryota	Saccharomyces Eubayanus	YPD agar media (yeast extract 1%, peptone 2%, glucose 2% and agar 2%)	HS‐SPME‐GC‐MS	no
Eukaryota	Saccharomyces Paradoxus	YPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar)	SPME-GC-MS	no
Eukaryota	Saccharomyces Eubayanus	beer wort	HS-SPME-GC-MS	no

Ethyl (9Z,12Z)-octadeca-9,12-dienoate

Mass-Spectra

Compound Details

Synonymous names

ETHYL LINOLEATE

544-35-4

Linoleic acid ethyl ester

Mandenol

ethyl (9Z,12Z)-octadeca-9,12-dienoate

Ethyl linolate

Linoleic acid, ethyl ester

Ethyl cis,cis-9,12-octadecadienoate

Ethyl linoleate, pure

Ethyl linoleate [JAN]

UNII-MJ2YTT4J8M

MJ2YTT4J8M

9,12-Octadecadienoic acid (9Z,12Z)-, ethyl ester

Ethyl (Z,Z)-9,12-Octadecadienoate

NSC-50447

9,12-Octadecadienoic acid ethyl ester

9,12-Octadecadienoic acid (Z,Z)-, ethyl ester

CHEBI:31572

EINECS 208-868-4

NSC 50447

EC 208-868-4

ethyl (9Z,12Z)-octadecadienoate

MFCD00009535

(9Z,12Z)-Ethyl octadeca-9,12-dienoate

Ethyl linoleate (JAN)

ETHYL LINOLEATE (USP-RS)

ETHYL LINOLEATE [USP-RS]

ethyl linoleate-9,10,12,13-d4

Ethyl linoleate, 50%

Ethyl linoleate, 70%

9,Z)-, ethyl ester

Ethyl linoleate, >=99%

SCHEMBL81540

ETHYL LINOLEATE [MI]

Ethyl cis,12-octadecadienoate

ETHYL LINOLEATE [INCI]

QSPL 206

CHEMBL2106238

DTXSID1060269

ETHYL LINOLEATE [WHO-DD]

HMS3650O09

NSC50447

Ethyl linoleate, analytical standard

AKOS015843230

CS-W014528

HY-W013812

9,12,Octadececadienoic acid, ethyl ester

AC-33781

AS-63462

Ethyl linoleate, technical, >=65% (GC)

technical, inverted exclamation markY65%

DB-003652

Ethyl (9Z,12Z)-9,12-octadecadienoate #

L0055

L0135

NS00003902

NS00100221

cis-9,cis-12-Octadecadienoic acid ethyl ester

D01590

D91254

Fmoc-(S)-3-Amino-3-(2-naphthyl)-propionicacid

SR-01000946817

SR-01000946817-1

Q27104200

Ethyl linoleate, United States Pharmacopeia (USP) Reference Standard

Microorganism:

Yes

IUPAC name

ethyl (9Z,12Z)-octadeca-9,12-dienoate

SMILES

CCCCCC=CCC=CCCCCCCCC(=O)OCC

Inchi

InChI=1S/C20H36O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22-4-2/h8-9,11-12H,3-7,10,13-19H2,1-2H3/b9-8-,12-11-

Formula

C₂₀H₃₆O₂

PubChem ID

5282184

Molweight

308.5

LogP

7.3

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

esters

CHEBI-ID

31572

Supernatural-ID

SN0089662-01

mVOC Specific Details

Species emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Eukaryota	Aspergillus Ochraceus		NA	Dickschat 2017
Prokaryota	Lentilactobacillus Buchneri	NA	NA	Squara et al. 2022
Prokaryota	Lacticaseibacillus Paracasei	NA	NA	Squara et al. 2022
Eukaryota	Hanseniaspora Uvarum	NA	NA	Ge et al. 2021
Eukaryota	Saccharomycopsis Crataegensis	NA	NA	Ge et al. 2021
Eukaryota	Metschnikowia Pulcherrima	NA	NA	Ge et al. 2021
Eukaryota	Pichia Kluyveri	NA	NA	Ge et al. 2021
Eukaryota	Rhodosporidiobolus Lusitaniae	NA	NA	Ge et al. 2021
	Staphylococcus Aureus			Wang et al. 2023

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Eukaryota	Aspergillus Ochraceus			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	Hanseniaspora Uvarum	grape juice	LC-15C HPLC	no
Eukaryota	Saccharomycopsis Crataegensis	grape juice	LC-15C HPLC	no
Eukaryota	Metschnikowia Pulcherrima	grape juice	LC-15C HPLC	no
Eukaryota	Pichia Kluyveri	grape juice	LC-15C HPLC	no
Eukaryota	Rhodosporidiobolus Lusitaniae	grape juice	LC-15C HPLC	no
	Staphylococcus Aureus	raw Shiyang chicken	HS-GC-IMS/HS-SPME-GC-MS	no

Results for: Species: Rhodosporidiobolus lusitaniae Signature

1,4-xylene

Compound Details

mVOC Specific Details

Pentanoic Acid

Compound Details

mVOC Specific Details

2-methylpropanoic Acid

Compound Details

mVOC Specific Details

6-butyloxan-2-one

Compound Details

mVOC Specific Details

Propane-1,2-diol

Compound Details

mVOC Specific Details

Propanoic Acid

Compound Details

mVOC Specific Details

2-phenylethyl Acetate

Compound Details

mVOC Specific Details

(2R)-butan-2-ol

Compound Details

mVOC Specific Details

3-methylbutyl Butanoate

Compound Details

mVOC Specific Details

Ethyl 2-methylpropanoate

Compound Details

mVOC Specific Details

Propyl Propanoate

Compound Details

mVOC Specific Details

Propyl Acetate

Compound Details

mVOC Specific Details

2-methylpropyl Propanoate

Compound Details

mVOC Specific Details

Pentyl Acetate

Compound Details

mVOC Specific Details

Butyl Acetate

Compound Details

mVOC Specific Details

3-methylbutyl Decanoate

Compound Details

mVOC Specific Details

Ethyl (9Z,12Z)-octadeca-9,12-dienoate

Compound Details

mVOC Specific Details

Results for:
Species: Rhodosporidiobolus lusitaniae

Signature