Results for:
chemical Classification: carboxylic acid

(E)-4-methylpent-2-enoic Acid

Mass-Spectra

Compound Details

Synonymous names

QAOXMQCWUWZZNC-ONEGZZNKSA-N

3-isopropyl acrylic acid

AC1LD458

4-methyl-2-pentenoicaci

SCHEMBL43207

0QP1933PTD

M0268

NE10992

ZINC153584

4-methyl-2E-pentenoic acid

fema 4180

UNII-0QP1933PTD

4-Methyl-2-pentenoic acid

OR102463

SBB061966

UNII-664UX09YV9 component QAOXMQCWUWZZNC-ONEGZZNKSA-N

DTXSID3065035

AK115855

4-methylpent-2-enoic acid

trans-4-Methyl-2-pentenoic acid

KB-39817

AN-20387

MFCD00043804

LMFA01020112

TC-168691

KB-193350

AKOS004908022

J-000906

FT-0636678

I14-61606

4-methyl-2-pentenoic acid,97%

4-methyl-pent-2-enoic acid, AldrichCPR

2-Pentenoic acid, 4-methyl-

4-Methylpent-2-en-1-oic acid

(E)-4-Methyl-2-pentenoic acid

(E)-4-methylpent-2-enoic acid

EINECS 233-706-4

4-methyl-2-pentenoic acid (stabilized with hq)

(2E)-4-methylpent-2-enoic acid

(2E)-4-Methyl-2-pentenoic acid

16666-43-6

10321-71-8

4-methyl-2-pentenoic acid, 98+%

MolPort-001-769-795

(2E)-4-Methyl-2-pentenoic acid #

FEMA No. 4180, E-

4-Methyl-2-pentenoic acid, (2E)-

2-pentenoic acid, 4-methyl-, (2E)-

InChI=1/C6H10O2/c1-5(2)3-4-6(7)8/h3-5H,1-2H3,(H,7,8)/b4-3

Microorganism:

Yes

IUPAC name

(E)-4-methylpent-2-enoic acid

SMILES

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

Inchi

InChI=1S/C6H10O2/c1-5(2)3-4-6(7)8/h3-5H,1-2H3,(H,7,8)/b4-3+

Formula

C₆H₁₀O₂

PubChem ID

642039

Molweight

114.144

LogP

1.65

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

carboxylic acid alkenes

mVOC Specific Details

Microorganisms emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Bacteria	Clostridium Difficile		outbreak 2006 UK	Rees et al 2016

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Bacteria	Clostridium Difficile	brain heart infusion	GCxGC-TOF-MS	yes

4-methylpent-3-enoic Acid

Compound Details

Synonymous names

CQJHAULYLJXJNL-UHFFFAOYSA-N

Pyroterebic acid

AC1Q5T4U

AC1L295S

CTK4J2682

SCHEMBL822374

RP00595

4-Methyl-3-pentenoic acid

4-methylpent-3-enoic acid

OR032578

AK111166

CM-1953

ZINC1846597

X-3701

AN-21446

DTXSID40198450

KB-39860

AJ-31921

AB0070982

LMFA01020031

MFCD01846267

DB-003968

4-methyl-pent-3-enoic acid

TC-070216

3-Pentenoic acid,4-methyl-

AKOS000191167

J-515798

FT-0692551

3-Pentenoic acid, 4-methyl-

504-85-8

Microorganism:

Yes

IUPAC name

4-methylpent-3-enoic acid

SMILES

CC(=CCC(=O)O)C

Inchi

InChI=1S/C6H10O2/c1-5(2)3-4-6(7)8/h3H,4H2,1-2H3,(H,7,8)

Formula

C₆H₁₀O₂

PubChem ID

68158

Molweight

114.144

LogP

1.25

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

carboxylic acid alkenes carboxylic acids

mVOC Specific Details

Microorganisms emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Fungi	Trichoderma Aureoviride IMI 91968	n/a		A.Bruce et al., 2000
Bacteria	Clostridium Difficile		outbreak 2006 UK	Rees et al 2016
Bacteria	Salinispora Tropica CNB-440	na	marine sediment	Groenhagen et al., 2016

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Fungi	Trichoderma Aureoviride IMI 91968	low nutrient media (containing arginine)	T. aureoviride was cultured on low nutrient media (LNM) containing arginine. LNM had a carbon:nitrogen ratio similar to that typically found in wood.The cultures were covered and incubated for 7 days at 25Â°C.
Bacteria	Clostridium Difficile	brain heart infusion	GCxGC-TOF-MS	yes
Bacteria	Salinispora Tropica CNB-440	seawater-based A1	GC/MS

4-methylhexanoic Acid

Compound Details

Synonymous names

DIVCBWJKVSFZKJ-UHFFFAOYSA-N

4-METHYLHEXANOICACID

4-methylhexansure

4-ethylpentanoic acid

4-METHYLHEXANOIC ACID

4-methyl-hexanoicaci

4-methylcaproic acid

AC1L25JE

4-methyl-hexanoic acid

ACMC-1B0GX

SCHEMBL50857

CTK4A9632

Hexanoic acid,4-methyl-

VZ29419

NSC249817

LP077418

CHEMBL1789159

OR023010

AN-19731

Hexanoic acid, 4-methyl-

TRA0024758

4-Methylhexanoic acid, 97%

LMFA01020082

NSC-249817

DB-064119

NSC 249817

TC-168662

KB-265275

J-009274

AKOS010054807

FT-0619086

(+)-4-methylhexanoic acid

Z2065464392

1561-11-1

EINECS 216-336-8

22160-41-4

MolPort-003-936-762

Hexanoic acid, 4-methyl-, (.+/-.)-

Microorganism:

Yes

IUPAC name

4-methylhexanoic acid

SMILES

CCC(C)CCC(=O)O

Inchi

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

Formula

C₇H₁₄O₂

PubChem ID

15271

Molweight

130.187

LogP

2.1

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

carboxylic acid

mVOC Specific Details

Microorganisms emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Bacteria	Staphylococcus Aureus	n/a		Preti et. al., 2009
Bacteria	Staphylococcus Epidermidis DSM 3269		clinical isolate,catheter	Lemfack et al. 2016

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Bacteria	Staphylococcus Aureus	Blood agar/chocolate blood aga	HS-SPME/GC-MS
Bacteria	Staphylococcus Epidermidis DSM 3269	brain heart infusion medium	Porapak / GC/MS	no

Acetic Acid

Mass-Spectra

Compound Details

Synonymous names

Methanecarboxylate

Methanecarboxylic acid

aceticacid

Carboxymethyl Group

Essigsaeure

Somatorelin acetate

Acetasol

Azijnzuur

Ethylate

Pyroligneous acid

QTBSBXVTEAMEQO-UHFFFAOYSA-N

Somatrel

Glacial acetate

Kyselina octova

MeCOOH

Shotgun

Vinegar

Volsol

acetyl alcohol

Acide acetique

Acido acetico

AcOH

ethanoic acid

Glacial Acetic

HOAc

methane carboxylic acid

Orlex

Otic Domeboro

Vosol

acetic acid

acetic-acid

ACY

CH3COOH

Ethanoic acid monomer

ethoic acid

Ethylic acid

Ghrh acetate

Grf sumitomo

Octowy kwas

Undiluted Acetic Acid

Vinegar acid

Acetic acid glacial

Acetic Acid Natural

Glacial acetic acid

MeCO2H

AC1Q2BPJ

Aci-jel

10.Methanecarboxylic acid

Acetic acid, analytical standard

Acetic acid, Environmental Grade

CH3CO2H

acetic -acid

acetic acid-

CH3-COOH

CHEMBL539

Sodium acetate, anhydrous or trihydrate

AC1L18NC

Acetic acid, aqueous solution

Acetic acid, diluted

Acetic acid, Environmental Grade Plus

Acetic acid, glacial

Acetic acid, propionic acid distillate

Acetic acid, water solutions

Bifido Selective Supplement B, for microbiology

Essigsaeure [German]

Acetic acid, purified by double-distillation

Azijnzuur [Dutch]

Glacial acetic acid, meets USP testing specifications

Acetic acid, ACS reagent

E260

GTPL1058

HSDB 40

KSC491S8N

METHYL, CARBOXY-

Nat. Acetic Acid

Somatorelin acetate [JAN]

UNII-N4G9GAT76C component QTBSBXVTEAMEQO-UHFFFAOYSA-N

Acetasol (TN)

Acetic Acid (Recovered)

Acetic Acid, Glacial Reagent ACS

Acide acetique [French]

Acido acetico [Italian]

ACMC-1B1E4

Kyselina octova [Czech]

PubChem22173

UN2789

UN2790

Acetic acid (natural)

Acetic acid solution, for HPLC

C2:0

CTK3J1986

HMDB00042

Octowy kwas [Polish]

WLN: QV1

Y1308

Glacial Acetic Acid, pharmaceutical secondary standard; traceable to USP

RL04447

Somatorelin acetate [WHO-DD]

Vinegar (Salt/Mix)

Acetic acid [JAN]

ACETIC ACID, GLACIAL, ACS

bmse000191

bmse000817

bmse000857

C00033

CCRIS 5952

D00010

E 260

E-260

Q40Q9N063P

UNII-XY920R6F5N

Acetic acid, Glacial, ACS Reagent

BC253535

DTXSID5024394

FEMA Number 2006

IN012302

LS-1541

LS-2535

NSC132953

NSC406306

OR034264

OR034746

Otic Domeboro (Salt/Mix)

STL264240

UN 2789

A834671

Carboxylic acids, C2-3

CHEBI:15366

DSSTox_CID_4394

UNII-Q40Q9N063P

ZINC5224164

Acetic acid, 0.1N Standardized Solution

Acetic acid, 1.0N Standardized Solution

AN-41867

ANW-41557

ANW-44008

DSSTox_GSID_24394

KB-47052

MO 08470

Acetic acid, glacial (USP)

BDBM50074329

Caswell No. 003

DSSTox_RID_77386

Glacial acetic acid, United States Pharmacopeia (USP) Reference Standard

LMFA01010002

MFCD00036152

AI3-02394

Glacial acetic acid (JP17)

NCIOpen2_000659

NCIOpen2_000682

NSC 132953

NSC-132953

NSC-406306

RTR-021046

TR-021046

TR-021753

Acetic acid 0.25% in plastic container

Acetic acid, >=99.7%

Acetic acid, 1% v/v aqueous solution

Acetic acid, 4% v/v aqueous solution

Acetic acid, glacial [USAN:JAN]

AKOS000268789

EPA Pesticide Chemical Code 044001

I04-9818

INS No. 260

Acetic acid (JP17/NF)

Acetic acid, Acculute Standard Volumetric Solution, Final Concentration 1.0N

BRN 0506007

FEMA No. 2006

FT-0613051

FT-0619087

FT-0621735

FT-0638674

FT-0659639

TCLP extraction fluid 2 (Salt/Mix)

TRA-0196378

64-19-7

I14-60089

Somatoliberin (human pancreatic islet), acetate (salt)

Acetic acid, puriss., >=80%

Tox21_301453

Acetic acid, 99.8%, anhydrous

Acetic acid, ReagentPlus(R), >=99%

CAS-64-19-7

Acetic acid, >=99.99% trace metals basis

Acetic acid, glacial, >=99.85%

MCULE-8295936189

NCGC00255303-01

Acetic acid, ACS reagent, >=99.7%

Acetic acid, AR, >=99.8%

Acetic acid, LR, >=99.5%

Acetic acid, UV HPLC spectroscopic, 99.9%

EINECS 200-580-7

68475-71-8

77671-22-8

Acetic acid, for HPLC, >=99.8%

Acetic acid, JIS special grade, >=99.7%

Acetic acid, Vetec(TM) reagent grade, >=99%

UN 2790 (Salt/Mix)

612-EP0930075A1

612-EP1441224A2

612-EP2269610A2

612-EP2269977A2

612-EP2269978A2

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612-EP2314574A1

612-EP2314575A1

612-EP2314576A1

612-EP2314577A1

612-EP2314578A1

612-EP2314579A1

612-EP2314581A1

612-EP2314582A1

612-EP2314583A1

612-EP2314585A1

612-EP2314586A1

612-EP2314587A1

612-EP2314588A1

612-EP2314589A1

612-EP2314590A1

612-EP2314593A1

612-EP2315303A1

612-EP2316450A1

612-EP2316452A1

612-EP2316457A1

612-EP2316458A1

612-EP2316459A1

612-EP2316824A1

612-EP2316825A1

612-EP2316826A1

612-EP2316827A1

612-EP2316828A1

612-EP2316829A1

612-EP2316831A1

612-EP2316834A1

612-EP2316835A1

612-EP2316836A1

612-EP2316837A1

612-EP2316905A1

612-EP2316906A2

612-EP2316937A1

612-EP2371797A1

612-EP2371798A1

612-EP2371799A1

612-EP2371800A1

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612-EP2371810A1

612-EP2371811A2

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612-EP2372017A1

612-EP2374454A1

612-EP2374526A1

612-EP2374538A1

612-EP2374786A1

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612-EP2377510A1

612-EP2377842A1

612-EP2377843A1

612-EP2380568A1

612-EP2380661A2

612-EP2380867A1

612-EP2380874A2

Acetic acid, SAJ first grade, >=99.0%

SR-01000944354

834904-91-5

Acetic acid solution, 1 M, 1 N

Acetic acid, >=99.7%, SAJ super special grade

Acetic acid, >=99.7%, suitable for amino acid analysis

8426-EP2269978A2

8426-EP2269985A2

8426-EP2269991A2

8426-EP2270001A1

8426-EP2270006A1

8426-EP2272509A1

8426-EP2272825A2

8426-EP2272848A1

8426-EP2275102A1

8426-EP2275105A1

8426-EP2275403A1

8426-EP2275413A1

8426-EP2275421A1

8426-EP2277848A1

8426-EP2277867A2

8426-EP2277874A1

8426-EP2280003A2

8426-EP2280008A2

8426-EP2281819A1

8426-EP2284150A2

8426-EP2284151A2

8426-EP2284152A2

8426-EP2284153A2

8426-EP2284155A2

8426-EP2284156A2

8426-EP2284157A1

8426-EP2284164A2

8426-EP2286811A1

8426-EP2286812A1

8426-EP2287140A2

8426-EP2287148A2

8426-EP2287150A2

8426-EP2287156A1

8426-EP2289893A1

8426-EP2292589A1

8426-EP2292593A2

8426-EP2292603A1

8426-EP2292604A2

8426-EP2295409A1

8426-EP2295410A1

8426-EP2295412A1

8426-EP2295413A1

8426-EP2295419A2

8426-EP2295428A2

8426-EP2295432A1

8426-EP2295433A2

8426-EP2295437A1

8426-EP2295503A1

8426-EP2298312A1

8426-EP2298743A1

8426-EP2298762A2

8426-EP2298770A1

8426-EP2298775A1

8426-EP2298776A1

8426-EP2298780A1

8426-EP2298783A1

8426-EP2301928A1

8426-EP2301930A1

8426-EP2301933A1

8426-EP2301940A1

8426-EP2305250A1

8426-EP2305637A2

8426-EP2305640A2

8426-EP2305660A1

8426-EP2305682A1

8426-EP2305689A1

8426-EP2305695A2

8426-EP2305696A2

8426-EP2305697A2

8426-EP2305698A2

8426-EP2308840A1

8426-EP2308841A2

8426-EP2308861A1

8426-EP2308867A2

8426-EP2308870A2

8426-EP2308879A1

8426-EP2311806A2

8426-EP2311807A1

8426-EP2311808A1

8426-EP2311818A1

8426-EP2311826A2

8426-EP2311829A1

8426-EP2311831A1

8426-EP2311840A1

8426-EP2311842A2

8426-EP2314295A1

8426-EP2314576A1

8426-EP2314586A1

8426-EP2316824A1

8426-EP2316831A1

8426-EP2316834A1

Acetic acid, natural, >=99.5%, FG

MolPort-000-871-575

12812-EP2295402A2

12812-EP2316470A2

12812-EP2316831A1

Acetic acid, >=99.5%, FCC, FG

Acetic acid, >=99.7%, for titration in non-aqueous medium

Acetic acid, puriss., 99-100%

SR-01000944354-1

Acetic acid, glacial or acetic acid solution, >80% acid, by mass

Acetic acid, 99.5-100.0%

Acetic acid, semiconductor grade MOS PURANAL(TM) (Honeywell 17926)

Acetic acid, Environmental, 99.0% min. 500ml

4-02-00-00094 (Beilstein Handbook Reference)

Acetic acid, for luminescence, BioUltra, >=99.5% (GC/T)

Acetic acid, glacial, PharmaGrade, USP, JP, Ph Eur, Manufactured under appropriate GMP controls for pharma or biopharmaceutical production.

Acetic acid, USP, 99.5-100.5%

Acetic acid solution, SAJ first grade, 27.0-33.0%

Acetic acid solution, not less than 50% but more than 80% acid, by mass

Acetic acid solution, with more than 10% and less than 50% acid, by mass

Acetic acid, of a concentration of more than 10 per cent, by weight, of acetic acid

Acetic acid, glacial or acetic acid solution, >80% acid, by mass [UN2789] [Corrosive]

InChI=1/C2H4O2/c1-2(3)4/h1H3,(H,3,4

Acetic acid, glacial or acetic acid solution, >80% acid, by mass [UN2789] [Corrosive]

Acetic acid solution, with more than 10% and less than 50% acid, by mass [UN2790] [Corrosive]

ACETIC ACID-1-13C, D4, 99 ATOM % 13C, 98 ATOM % D

Acetic acid solution, not less than 50% but more than 80% acid, by mass [UN2790] [Corrosive]

Acetic acid, p.a., ACS reagent, reag. ISO, reag. Ph. Eur., 99.8%

Acetic acid, puriss. p.a., ACS reagent, reag. ISO, reag. Ph. Eur., >=99.8%

Acetic acid, puriss., meets analytical specification of Ph. Eur., BP, USP, FCC, 99.8-100.5%

Microorganism:

Yes

IUPAC name

acetic acid

SMILES

CC(=O)O

Inchi

InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)

Formula

CH₃COOH

PubChem ID

176

Molweight

60.052

LogP

-0.22

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

Acids carboxylic acid

mVOC Specific Details

Volatilization

The Henry's Law constant for acetic acid has been experimentally determined to be 1.43X10-7 atm-cu m/mole at 25 deg C(1). This Henry's Law constant indicates that acetic acid is expected to be essentially nonvolatile from water surfaces(2). Acetic acid's Henry's Law constant indicates that volatilization from moist soil surfaces is not expected to be an important fate process(SRC). Acetic acid is expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 15.7 mm Hg at 25 deg C(3).
Literature: (1) Johnson BJ et al; J Atmos Chem 24: 113-119 (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. Design Inst Phys Prop Data, Amer Inst Chem Eng. New York, NY: Hemisphere Pub Corp (1989)

Soil Adsorption

A log Koc of 0.00 (Koc = 1), which was derived from experimental measurements, has been reported for acetic acid(1,2). According to a classification scheme(3), this Koc value suggests that acetic acid is expected to have very high mobility in soil. No detectable sorption was measured for acetic acid using the OECD Guideline 106 method employing an acidic forest soil, pH 2.8, an agricultural soil, pH 6.7, and a lake sediment, pH 7.1(4). Adsorption of acetic acid to 3 nearshore marine sediments collected from three different locations resulted in Kd values of 0.65 (Koc = 228), 0.085 (Koc = 6.5) and 0.046 (Koc = 27) using clastic mud (3.5% organic carbon, pH 7.0), muddy sand (1.3% organic carbon, pH 7.7), and carbonate sand (0.17% organic carbon, pH 8.1), respectively(5). The pKa of acetic acid is 4.76(6), indicating that this compound will exist partially 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(7).
Literature: (1) Schuurmann G et al; Environ Sci Technol 40: 7005-7011 (Supplemental material) (2006) (2) Meylan WM et al; Environ Sci Technol 26: 1560-7 (1992) (3) Swann RL et al; Res Rev 85: 17-28 (1983) (4) Von Oepen B et al; Chemosphere 22: 285-304 (1991) (5) Sansone JF et al; Geochimica et Cosmochimica Acta 51: 1889-1896 (1987) (6) Serjeant EP, Dempsey B; Ionisation Constants of Organic Acids in Aqueous Solution. IUPAC Chemical Data Series No. 23. New York, NY: Pergamon Press, p. 989 (1979) (7) Doucette WJ; pp. 141-188 in Handbook of Property Estimation Methods for Chemicals. Boethling RS, Mackay D, eds. Boca Raton, FL: Lewis Publ (2000)
Literature: #In 24 hr aqueous adsorption studies using montmorillonite and kaolinite clay adsorbents, 2.4-30.4% of added acetic acid was observed to be in the adsorbed phase(1). In adsorption studies using the adsorbent hydroxyapatite (a mineral which occurs in the environment as a result of the diagenesis of skeletal apatite), only 5% of added acetic acid (in aqueous solution, pH 8.0) became adsorbed to the hydroxyapatite(2). Acetic acid has been noted to leach from biological disposal areas(3).
Literature: (1) Hemphill L, Swanson WS; Proc of the 18th Industrial Waste Conf, Eng Bull Purdue Univ, Lafayette IN 18: 204-17 (1964) (2) Gordon AS, Millero FJ; Microb Ecol 11: 289-98 (1985) (3) Abrams EF et al; Identification of Organic Compounds in Effluents from Industrial Sources. USEPA-560/3-75-002 p. 3 (1975)

Vapor Pressure

Pressure	Reference
15.7 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 2640 - LC-ESI-QQ (API3000, Applied Biosystems) 50V Negative

MS-MS Spectrum 2637 - LC-ESI-QQ (API3000, Applied Biosystems) 20V Negative

MS-MS Spectrum 2638 - LC-ESI-QQ (API3000, Applied Biosystems) 30V Negative

MS-MS Spectrum 179743

MS-MS Spectrum 182077

MS-MS Spectrum 182078

MS-MS Spectrum 71 - Quattro_QQQ 40V Positive delivery=Flow_Injection analyzer=Triple_Quad

MS-MS Spectrum 179744

MS-MS Spectrum 70 - Quattro_QQQ 25V Positive delivery=Flow_Injection analyzer=Triple_Quad

MS-MS Spectrum 2636 - LC-ESI-QQ (API3000, Applied Biosystems) 10V Negative

MS-MS Spectrum 179742

MS-MS Spectrum 69 - Quattro_QQQ 10V Positive delivery=Flow_Injection analyzer=Triple_Quad

MS-MS Spectrum 182076

MS-MS Spectrum 2635 - EI-B (HITACHI M-80B) Positive

MS-MS Spectrum 2639 - LC-ESI-QQ (API3000, Applied Biosystems) 40V Negative

1D-NMR-Links

1D NMR Spectrum 2560 - JEOL 90 MHz 1H NMR

1D NMR Spectrum 3258 - Varian 25.16 MHz 13C NMR

1D NMR Spectrum 4746

1D NMR Spectrum 1048 - Varian 500 MHz 1H NMR

1D NMR Spectrum 1126 - Bruker 400 MHz 13C NMR

Microorganisms emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Bacteria	Acinetobacter Baumanii		clinical exudates	Julak et al. 2003
Bacteria	Actinobacillus Actinomycetemcomitans Y4	n/a		Kurita-Ochiai et al., 1995
Bacteria	Actinomyces Europaeus		clinical exudates	Julak et al. 2003
Bacteria	Actinomyces Naeslundii		clinical exudates	Julak et al. 2003
Bacteria	Arthrobacter Agilis UMCV2	na	rhizosphere of maize plants	VelÃ¡zquez-Becerra et al.,2011
Bacteria	Azospirillum Brasilense Cd	promotion of performance of Chlorella sorokiniana Shih	culture collection DSMZ 1843	Amavizca et al. 2017
Bacteria	Bacillus Pumilus ES4	promotion of performance of Chlorella sorokiniana Shih		Amavizca et al. 2017
Bacteria	Bacillus Spp.	Highly attractive to Mexican fruit flies.		Schulz and Dickschat, 2007
Bacteria	Bacteroides Bivius	n/a		Wiggins et al., 1985
Bacteria	Bacteroides Capillosus		clinical exudates	Julak et al. 2003
Bacteria	Bacteroides Distasonis	n/a		Wiggins et al., 1985
Bacteria	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.		Hinton and Hume, 1995
Bacteria	Bacteroides Ovatus	n/a		Wiggins et al., 1985
Bacteria	Bacteroides Pyogenes		clinical exudates	Julak et al. 2003
Bacteria	Bacteroides Thetaiotamicron	n/a		Wiggins et al., 1985
Bacteria	Bacteroides Vulgatus	n/a		Wiggins et al., 1985
Bacteria	Burkholderia Tropica MTo431	n/a		Tenorio-Salgado et al., 2013
Bacteria	Capnocytophaga Ochracea ATCC 33596	n/a		Kurita-Ochiai et al., 1995
Bacteria	Clostridium Bifermentans	n/a		Wiggins et al., 1985
Bacteria	Clostridium Butyricum	n/a		Wiggins et al., 1985
Bacteria	Clostridium Cadaverum	n/a		Wiggins et al., 1985
Bacteria	Clostridium Difficile		clinical exudates	Julak et al. 2003
Bacteria	Clostridium Fallax	n/a		Wiggins et al., 1985
Bacteria	Clostridium Histolyticum	n/a		Wiggins et al., 1985
Bacteria	Clostridium Perfringens		clinical exudates	Julak et al. 2003
Bacteria	Clostridium Ramosum		clinical exudates	Julak et al. 2003
Bacteria	Clostridium Septicum		clinical exudates	Julak et al. 2003
Bacteria	Clostridium Sp.	n/a		Stotzky and Schenk, 1976
Bacteria	Clostridium Sporogenes	n/a		Wiggins et al., 1985
Bacteria	Clostridium Tertium	n/a		Wiggins et al., 1985
Bacteria	Enterococcus Faecalis		clinical exudates	Julak et al. 2003
Bacteria	Escherichia Coli	n/a		Bunge et al., 2008
Bacteria	Eubacterium Lentum		clinical exudates	Julak et al. 2003
Bacteria	Fusobacterium Necrophorum		clinical exudates	Julak et al. 2003
Bacteria	Fusobacterium Nucleatum ATCC 23726	n/a		Kurita-Ochiai et al., 1995
Bacteria	Fusobacterium Nucleatum ATCC 33568	n/a		Kurita-Ochiai et al., 1995
Bacteria	Fusobacterium Simiae		clinical exudates	Julak et al. 2003
Bacteria	Haemophilus Influenzae		clinic	Preti., 2009
Bacteria	Klebsiella Pneumoniae	n/a		Julak et al., 2003
Bacteria	Lactobacillus Acidophilus		clinical exudates	Julak et al. 2003
Bacteria	Lactobacillus Casei NCIB 8010	n/a		Tracey and Britz, 1989
Bacteria	Lactobacillus Plantarum NCIB 6376	n/a		Tracey and Britz, 1989
Bacteria	Lactobacillus Rhamnosus CIRM1436	na	Domiati cheese	PogaÄiÄ‡ et al., 2016
Bacteria	Lactococcus Lactis DSM 20202	n/a		Tracey and Britz, 1989
Bacteria	Leuconostoc Cremoris DSM 20346	n/a		Tracey and Britz, 1989
Bacteria	Leuconostoc Dextranicum DSM 20484	n/a		Tracey and Britz, 1989
Bacteria	Leuconostoc Oenos 19	n/a		Tracey and Britz, 1989
Bacteria	Leuconostoc Oenos 30	n/a		Tracey and Britz, 1989
Bacteria	Leuconostoc Oenos 36	n/a		Tracey and Britz, 1989
Bacteria	Leuconostoc Oenos 37D	n/a		Tracey and Britz, 1989
Bacteria	Leuconostoc Oenos 7B	n/a		Tracey and Britz, 1989
Bacteria	Leuconostoc Oenos B66	n/a		Tracey and Britz, 1989
Bacteria	Leuconostoc Oenos DSM 20252	n/a		Tracey and Britz, 1989
Bacteria	Leuconostoc Oenos DSM 20255	n/a		Tracey and Britz, 1989
Bacteria	Leuconostoc Oenos DSM 20257	n/a		Tracey and Britz, 1989
Bacteria	Leuconostoc Oenos Lc5x	n/a		Tracey and Britz, 1989
Bacteria	Nocardia Sp.		clinical exudates	Julak et al. 2003
Bacteria	Pediococcus Damnosus DSM 20331	n/a		Tracey and Britz, 1989
Bacteria	Peptostreptococcus Anaerobicus		clinical exudates	Julak et al. 2003
Bacteria	Peptostreptococcus Asaccharolyticus		clinical exudates	Julak et al. 2003
Bacteria	Peptostreptococcus Prevotii		clinical exudates	Julak et al. 2003
Bacteria	Porphyromonas Gingivalis FDC381	n/a		Kurita-Ochiai et al., 1995
Bacteria	Porphyromonas Gingivalis W83	n/a		Kurita-Ochiai et al., 1995
Bacteria	Prevotella Intermedia ATCC 25261	n/a		Kurita-Ochiai et al., 1995
Bacteria	Prevotella Loescheii ATCC 15930	n/a		Kurita-Ochiai et al., 1995
Bacteria	Propionibacterium Acnes		clinical exudates	Julak et al. 2003
Bacteria	Propionibacterium Propionicum		clinical exudates	Julak et al. 2003
Bacteria	Proteus Mirabilis		clinical exudates	Julak et al. 2003
Bacteria	Pseudomonas Brassicacearum USB2104	reduces mycelium growth and sclerotia germination of Sclerotinia sclerotiorum USB-F593; lyses red blood cells	rhizosphere of bean plants, southern Italy	Giorgio et al., 2015
Bacteria	Pseudomonas Simiae AU	na	rhizosphere of a soybean field in the province of Rajasthan, India	Vaishnav et al., 2016
Bacteria	Salmonella Enterica	n/a		Bunge et al., 2008
Bacteria	Serratia Spp. B2675	n/a		Bruce et al., 2004
Bacteria	Serratia Spp. B675	n/a		Bruce et al., 2004
Bacteria	Shigella Flexneri	n/a		Bunge et al., 2008
Bacteria	Staphylococcus Aureus	n/a		Julak et al., 2003
Bacteria	Staphylococcus Epidermidis		clinical exudates	Julak et al. 2003
Bacteria	Staphylococcus Sp.	Highly attractive to Mexican fruit flies.		Schulz and Dickschat, 2007
Bacteria	Streptococcus Agalactiae		clinical exudates	Julak et al. 2003
Bacteria	Streptococcus Dysgalactiae		milk of cows	Hettinga et al 2010
Bacteria	Streptococcus Pneumoniae		clinic	Preti., 2009
Bacteria	Streptococcus Pyogenes		clinical exudates	Julak et al. 2003
Bacteria	Streptococcus Uberis		milk of cows	Hettinga et al 2010
Bacteria	Streptococcus Viridans		clinical exudates	Julak et al. 2003
Bacteria	Veillonella Spp.	Reduction of heat resistant spores, prevention of spore formation of Salmonella typhimurium, Salmonella enteritidis, Escherichia coli, Pseudomonas aeroginosa, Clostridium perfringenes and Clostridium difficile.		Hinton and Hume, 1995
Fungi	Candida Albicans		clinical exudates	Julak et al. 2003
Fungi	Candida Tropicalis	n/a		Bunge et al., 2008
Fungi	Muscodor Albus CZ-620	n/a		Corcuff et al., 2011
Fungi	Penicillium Aurantiogriseum	n/a		Boerjesson et al., 1990
Fungi	Penicillium Camemberti			Larsen 2000
Fungi	Penicillium Caseifulvum			Larsen 2000
Fungi	Saccharomyces Cerevisiae		grape vine	Becher et al. 2012
Fungi	Saccharomyces Cerevisiae Y1001	n/a		Bruce et al., 2004
Fungi	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
Fungi	Tuber Excavatum	n/a	Fortywoodland of the Basilicata region	Mauriello et al., 2004
Fungi	Tuber Melanosporum	n/a	Agricultural Centre of Castilla and LeÃƒÂ³n Community (Monasterio de la Santa Espina, Valladolid, Spain) and Navaleno (Soria, Spain).	Diaz et al., 2003

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Bacteria	Acinetobacter Baumanii	peptone/casein hydrolysate, yeast extract, beef extract, glucose	GC-FID FSOT NUKOL	yes
Bacteria	Actinobacillus Actinomycetemcomitans Y4	n/a	n/a
Bacteria	Actinomyces Europaeus	peptone/casein hydrolysate, yeast extract, beef extract, glucose	GC-FID FSOT NUKOL	yes
Bacteria	Actinomyces Naeslundii	peptone/casein hydrolysate, yeast extract, beef extract, glucose	GC-FID FSOT NUKOL	yes
Bacteria	Arthrobacter Agilis UMCV2	LB medium/NA medium	SPME-GC/MS	No
Bacteria	Azospirillum Brasilense Cd	TSA	SPME-GC	no
Bacteria	Bacillus Pumilus ES4	TSA	SPME-GC	no
Bacteria	Bacillus Spp.	n/a	n/a
Bacteria	Bacteroides Bivius	n/a	n/a
Bacteria	Bacteroides Capillosus	peptone/casein hydrolysate, yeast extract, beef extract, glucose	GC-FID FSOT NUKOL	yes
Bacteria	Bacteroides Distasonis	n/a	n/a
Bacteria	Bacteroides Fragilis	n/a	n/a
Bacteria	Bacteroides Ovatus	n/a	n/a
Bacteria	Bacteroides Pyogenes	peptone/casein hydrolysate, yeast extract, beef extract, glucose	GC-FID FSOT NUKOL	yes
Bacteria	Bacteroides Thetaiotamicron	n/a	n/a
Bacteria	Bacteroides Vulgatus	n/a	n/a
Bacteria	Burkholderia Tropica MTo431	Potato dextrose agar	Headspace trapping/ GC-MS
Bacteria	Capnocytophaga Ochracea ATCC 33596	n/a	n/a
Bacteria	Clostridium Bifermentans	n/a	n/a
Bacteria	Clostridium Butyricum	n/a	n/a
Bacteria	Clostridium Cadaverum	n/a	n/a
Bacteria	Clostridium Difficile	peptone/casein hydrolysate, yeast extract, beef extract, glucose	GC-FID FSOT NUKOL	yes
Bacteria	Clostridium Fallax	n/a	n/a
Bacteria	Clostridium Histolyticum	n/a	n/a
Bacteria	Clostridium Perfringens	peptone/casein hydrolysate, yeast extract, beef extract, glucose	GC-FID FSOT NUKOL	yes
Bacteria	Clostridium Ramosum	peptone/casein hydrolysate, yeast extract, beef extract, glucose	GC-FID FSOT NUKOL	yes
Bacteria	Clostridium Septicum	peptone/casein hydrolysate, yeast extract, beef extract, glucose	GC-FID FSOT NUKOL	yes
Bacteria	Clostridium Sp.	n/a	n/a
Bacteria	Clostridium Sporogenes	n/a	n/a
Bacteria	Clostridium Tertium	n/a	n/a
Bacteria	Enterococcus Faecalis	peptone/casein hydrolysate, yeast extract, beef extract, glucose	GC-FID FSOT NUKOL	yes
Bacteria	Escherichia Coli	n/a	n/a
Bacteria	Eubacterium Lentum	peptone/casein hydrolysate, yeast extract, beef extract, glucose	GC-FID FSOT NUKOL	yes
Bacteria	Fusobacterium Necrophorum	peptone/casein hydrolysate, yeast extract, beef extract, glucose	GC-FID FSOT NUKOL	yes
Bacteria	Fusobacterium Nucleatum ATCC 23726	n/a	n/a
Bacteria	Fusobacterium Nucleatum ATCC 33568	n/a	n/a
Bacteria	Fusobacterium Simiae	peptone/casein hydrolysate, yeast extract, beef extract, glucose	GC-FID FSOT NUKOL	yes
Bacteria	Haemophilus Influenzae	Blood agar/chocolate blood aga	HS-SPME/GC-MS	no
Bacteria	Klebsiella Pneumoniae	VF (peptone, NaCl) and VL broth (casein hydrolysate, yeast extract, beef extract, cysteine, glucose, NaCl)	HS-SPME/GC-MS
Bacteria	Lactobacillus Acidophilus	peptone/casein hydrolysate, yeast extract, beef extract, glucose	GC-FID FSOT NUKOL	yes
Bacteria	Lactobacillus Casei NCIB 8010	n/a	n/a
Bacteria	Lactobacillus Plantarum NCIB 6376	n/a	n/a
Bacteria	Lactobacillus Rhamnosus CIRM1436	curd-based broth medium	GC/MS	Yes
Bacteria	Lactococcus Lactis DSM 20202	n/a	n/a
Bacteria	Leuconostoc Cremoris DSM 20346	n/a	n/a
Bacteria	Leuconostoc Dextranicum DSM 20484	n/a	n/a
Bacteria	Leuconostoc Oenos 19	n/a	n/a
Bacteria	Leuconostoc Oenos 30	n/a	n/a
Bacteria	Leuconostoc Oenos 36	n/a	n/a
Bacteria	Leuconostoc Oenos 37D	n/a	n/a
Bacteria	Leuconostoc Oenos 7B	n/a	n/a
Bacteria	Leuconostoc Oenos B66	n/a	n/a
Bacteria	Leuconostoc Oenos DSM 20252	n/a	n/a
Bacteria	Leuconostoc Oenos DSM 20255	n/a	n/a
Bacteria	Leuconostoc Oenos DSM 20257	n/a	n/a
Bacteria	Leuconostoc Oenos Lc5x	n/a	n/a
Bacteria	Nocardia Sp.	peptone/casein hydrolysate, yeast extract, beef extract, glucose	GC-FID FSOT NUKOL	yes
Bacteria	Pediococcus Damnosus DSM 20331	n/a	n/a
Bacteria	Peptostreptococcus Anaerobicus	peptone/casein hydrolysate, yeast extract, beef extract, glucose	GC-FID FSOT NUKOL	yes
Bacteria	Peptostreptococcus Asaccharolyticus	peptone/casein hydrolysate, yeast extract, beef extract, glucose	GC-FID FSOT NUKOL	yes
Bacteria	Peptostreptococcus Prevotii	peptone/casein hydrolysate, yeast extract, beef extract, glucose	GC-FID FSOT NUKOL	yes
Bacteria	Porphyromonas Gingivalis FDC381	n/a	n/a
Bacteria	Porphyromonas Gingivalis W83	n/a	n/a
Bacteria	Prevotella Intermedia ATCC 25261	n/a	n/a
Bacteria	Prevotella Loescheii ATCC 15930	n/a	n/a
Bacteria	Propionibacterium Acnes	peptone/casein hydrolysate, yeast extract, beef extract, glucose	GC-FID FSOT NUKOL	yes
Bacteria	Propionibacterium Propionicum	peptone/casein hydrolysate, yeast extract, beef extract, glucose	GC-FID FSOT NUKOL	yes
Bacteria	Proteus Mirabilis	peptone/casein hydrolysate, yeast extract, beef extract, glucose	GC-FID FSOT NUKOL	yes
Bacteria	Pseudomonas Brassicacearum USB2104	King's B Agar	SPME-GC/MS	No
Bacteria	Pseudomonas Simiae AU	Nutrient broth; King's B agar	GC/MS	No
Bacteria	Salmonella Enterica	n/a	n/a
Bacteria	Serratia Spp. B2675	n/a	n/a
Bacteria	Serratia Spp. B675	n/a	n/a
Bacteria	Shigella Flexneri	n/a	n/a
Bacteria	Staphylococcus Aureus	VF (peptone, NaCl) and VL broth (casein hydrolysate, yeast extract, beef extract, cysteine, glucose, NaCl)	HS-SPME/GC-MS
Bacteria	Staphylococcus Epidermidis	peptone/casein hydrolysate, yeast extract, beef extract, glucose	GC-FID FSOT NUKOL	yes
Bacteria	Staphylococcus Sp.	n/a	n/a
Bacteria	Streptococcus Agalactiae	peptone/casein hydrolysate, yeast extract, beef extract, glucose	GC-FID FSOT NUKOL	yes
Bacteria	Streptococcus Dysgalactiae		GCMS DSQ	no
Bacteria	Streptococcus Pneumoniae	Blood agar/chocolate blood aga	HS-SPME/GC-MS	no
Bacteria	Streptococcus Pyogenes	peptone/casein hydrolysate, yeast extract, beef extract, glucose	GC-FID FSOT NUKOL	yes
Bacteria	Streptococcus Uberis		GCMS DSQ	no
Bacteria	Streptococcus Viridans	peptone/casein hydrolysate, yeast extract, beef extract, glucose	GC-FID FSOT NUKOL	yes
Bacteria	Veillonella Spp.	n/a	n/a
Fungi	Candida Albicans	peptone/casein hydrolysate, yeast extract, beef extract, glucose	GC-FID FSOT NUKOL	yes
Fungi	Candida Tropicalis	n/a	n/a
Fungi	Muscodor Albus CZ-620	n/a	Headspace sampler/GC-MS
Fungi	Penicillium Aurantiogriseum	n/a	n/a
Fungi	Penicillium Camemberti			no
Fungi	Penicillium Caseifulvum			no
Fungi	Saccharomyces Cerevisiae	synthetic minimal medium	GC-MS, EI	yes
Fungi	Saccharomyces Cerevisiae Y1001	n/a	n/a
Fungi	Tuber Aestivum	n/a	n/a
Fungi	Tuber Excavatum	n/a	microextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)
Fungi	Tuber Melanosporum	n/a	n/a

2-ethylbutanoic Acid

Mass-Spectra

Compound Details

Synonymous names

Kyselina diethyloctova

Diethylacetic acid

ethylbutyric acid

OXQGTIUCKGYOAA-UHFFFAOYSA-N

alpha-Ethylbuytyric acid

alpha-Ethylbutyric acid

2-Ethylbutyricacid

diethyl acetic acid

a-Ethylbutyric Acid

3-Pentanecarboxylic acid

AC1Q5RXQ

AC1L1NKY

2-ETHYLBUTYRIC ACID

2-Ethylbutanoic acid

Kyselina diethyloctova [Czech]

3-Pentane-Carboxylic Acid

AC1Q2SF1

SCHEMBL6114

IDY8B990KE

KSC448O2B

.alpha.-Ethylbutyric acid

P656

2-Ethyl butanoic acid

2-ethyl butyric acid

2-Ethyl-butyric acid

2-ethyl-butanoic acid

NSC8758

UNII-IDY8B990KE

Acetic acid, diethyl-

CTK3E8720

E0070

T8247

WLN: QVY2&2

NSC11765

RP19235

CHEMBL184290

ZINC388073

(C2H5)2CHCOOH

2-Ethyl-n-butyric acid

SBB061341

STL168031

AK109546

DTXSID2041418

OR012084

BBL018400

NSC-8758

ACMC-20977z

AJ-20416

AN-24136

KB-23690

NSC 11765

ANW-13629

NSC-11765

DSSTox_GSID_41418

DSSTox_RID_79723

DSSTox_CID_21418

Butanoic acid, 2-ethyl-

LMFA01020077

Butyric acid, 2-ethyl-

MFCD00002670

2-Ethylbutyric acid, 99%

RTR-027651

AI3-04629

ST51047365

TR-027651

DB-057043

CS-W004154

AKOS000120398

I04-0202

Q-200275

FT-0624869

FEMA No. 2429

BRN 1098634

88-09-5

Tox21_301054

F2191-0102

CAS-88-09-5

5344-81-0

NCGC00254956-01

NCGC00248269-01

MCULE-5236890306

EINECS 201-796-4

2-Ethylbutyric acid, >=98%, FCC, FG

134331-89-8

MolPort-001-783-063

4-02-00-00950 (Beilstein Handbook Reference)

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

Microorganism:

Yes

IUPAC name

2-ethylbutanoic acid

SMILES

CCC(CC)C(=O)O

Inchi

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

Formula

C₆H₁₂O₂

PubChem ID

6915

Molweight

116.16

LogP

1.91

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

carboxylic acid

mVOC Specific Details

MS-Links

MS-MS Spectrum 96446

MS-MS Spectrum 160926

MS-MS Spectrum 96445

MS-MS Spectrum 160928

MS-MS Spectrum 160927

MS-MS Spectrum 96444

Microorganisms emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Bacteria	Bacillus Subtilis GB03	n/a		Lee et al., 2012
Bacteria	Paenibacillus Polymyxa E681	n/a		Lee et al., 2012

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Bacteria	Bacillus Subtilis GB03	Tryptic soy agar	SPME coupled with GC-MS
Bacteria	Paenibacillus Polymyxa E681	Tryptic soy agar	SPME coupled with GC-MS

Phthalic Acid

Mass-Spectra

Compound Details

Synonymous names

BENZENEDICARBOXYLICACID

Naphthalinate

o-Benzenedicarboxylate

PHTHALICACID

Alizarinate

Phthalinate

Naphthalinic acid

o-benzenedicarboxylic acid

o-Carboxybenzoate

o-dicarboxybenzene

Orthophthalic acid

XNGIFLGASWRNHJ-UHFFFAOYSA-N

Acide phtalique

Alizarinic acid

Kyselina ftalova

Phthalinic acid

phthals

Pathalic acid

phthalic acid

o-Carboxybenzoic acid

Pathalc acd

phthalsäure

ortho-phthalic acid

4kww

AC1L1AJQ

AC1Q1HCJ

Phthalate standard for IC

Phthalic acid, analytical standard

o-phthalic acid

1,2-benzenedicarboxylic acid

3,4-benzenedicarboxylic acid

CHEMBL1045

PHTHALIC ACID, ACS

SCHEMBL1808

Sunftal 20

Acide phtalique [French]

Kyselina ftalova [Czech]

s164

ACMC-209qya

NSC5348

6O7F7IX66E

H2983

HMDB02107

P0287

WLN: QVR BVQ

ZINC90750

benzene-1,2-dicarboxylic acid

DB02746

Phthalic acid, ~99%

RP22870

bmse000391

C01606

CCRIS 1446

HMS3039E17

HMS3604J03

HSDB 1339

Phthalic acid, European Pharmacopoeia (EP) Reference Standard

UNII-6O7F7IX66E

AK116685

BBL023724

DTXSID8021484

LS-1890

NSC 5348

NSC-5348

OR025173

OR183112

OR253495

OR331083

SBB058481

STL168879

benzene-1,2-dioic acid

CHEBI:29069

DSSTox_CID_1484

Phthalic acid, United States Pharmacopeia (USP) Reference Standard

AB1002491

AC-14464

AJ-10847

AN-20569

AN-24158

ANW-39200

BP-21159

DSSTox_GSID_21484

KB-59631

SC-67693

SC-74953

BDBM50080272

DSSTox_RID_76178

MFCD00002467

PHTHALIC ACID (CARBOXYL-13C)

AI3-02409

RTR-027988

ST24031536

ST50192167

AKOS000118898

I01-7091

J-523870

Phthalic acid, 99.5%

Phthalic acid, reagent grade, 98%

Z57127456

BRN 0608199

FT-0622644

MLS002152931

SMR001224528

88-99-3

1,2-Propylene glycol, bis(isooctyl phthalate)

Tox21_200915

3B1-008717

F3110-2832

CAS-88-99-3

4401-64-3

MCULE-4747891013

NCGC00090869-01

NCGC00090869-02

NCGC00258469-01

Phthalic acid, ACS reagent, >=99.5%

EINECS 201-873-2

Phthalic acid, SAJ special grade, >=99.0%

Phthalic acid, SAJ first grade, >=99.0%

Phthalic acid, Vetec(TM) reagent grade, 98%

1,2-Benzenedicarboxylic acid, 1-methyl-1,2-ethanediyl diisooctyl ester

MolPort-000-690-820

21176-EP2269988A2

21176-EP2270008A1

21176-EP2275413A1

21176-EP2284165A1

21176-EP2284178A2

21176-EP2284179A2

21176-EP2287156A1

21176-EP2292597A1

21176-EP2292617A1

21176-EP2295406A1

21176-EP2295438A1

21176-EP2298731A1

21176-EP2301924A1

21176-EP2301940A1

21176-EP2305219A1

21176-EP2305248A1

21176-EP2305663A1

21176-EP2305672A1

21176-EP2311807A1

21176-EP2311815A1

21176-EP2311824A1

21176-EP2314295A1

21176-EP2371805A1

21176-EP2374780A1

21176-EP2374781A1

21176-EP2374895A1

AB-131/40237186

827-27-0 (mono-hydrochloride salt)

10197-71-4 (hydrochloride salt)

877-24-7 (mono-potassium salt)

29801-94-3 (potassium salt)

15968-01-1 (di-hydrochloride salt)

4409-98-7 (di-potassium salt)

5793-85-1 (mono-calcium salt)

15656-86-7 (mono-barium salt)

33227-10-0 (mono-Ru salt)

4-09-00-03167 (Beilstein Handbook Reference)

Phthalic acid, ACS, 99.5% min. 100g

Phthalic acid, puriss. p.a., >=99.5% (T)

6838-85-3 (mono-lead(2+) salt)

InChI=1/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12

Microorganism:

Yes

IUPAC name

phthalic acid

SMILES

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

Inchi

InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)

Formula

C₆H₄(COOH)₂

PubChem ID

1017

Molweight

166.132

LogP

1.29

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

Benzenoids Acids carboxylic acids

mVOC Specific Details

Volatilization

The Henry's Law constant for phthalic acid is estimated as 2X10-11 atm-cu m/mole(SRC) derived from its vapor pressure, 6.36X10-7 mm Hg(1), and water solubility, 6965 mg/L(2). This Henry's Law constant indicates that phthalic acid is expected to be essentially nonvolatile from water surfaces(3). Phthalic acid's Henry's Law constant indicates that volatilization from moist soil surfaces will not occur(SRC). Phthalic acid 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, Supplement 1 (1991) (2) Yalkowsky SH, He Y; Handbook of Aqueous Solubility Data. CRC Press LLC, Boca Raton, FL. p. 456 (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 values were determined for an acidic forest soil (Podzol, 4.85% organic carbon, pH 2.8), an agricultural soil (Alfisol, 1.25% organic carbon, pH 6.7) and a sublimnic soil (sediment from Lake Constance, Germany, 1.58% organic carbon, pH 7.1) as 31, 2 and 2, respectively(1). According to a classification scheme(2), these Koc values suggest that phthalic acid is expected to have very high mobility in soil. Phthalic acid adsorbs strongly to aluminum and iron oxides via a surface ligand exchange reaction(3). Adsorptivity is sensitive to pH; for aluminum oxide the fraction absorbed is >0.8 below pH 6 and falls below 0.1 above pH 7.5(3).
Literature: (1) Von Oepen B et al; Chemosphere 22: 285-304 (1991) (2) Swann RL et al; Res Rev 85: 23 (1983) (3) Ainsworth CC et al; pp 125-44 in Sorption and Degradation of Pesticides in Soil Sci Soc Spec Publ 32 (1993)

Vapor Pressure

Pressure	Reference
6.36X10-7 mm Hg at 25 deg C	Daubert, T.E., R.P. Danner. Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, D.C.: Taylor and Francis, 1989.

MS-Links

MS-MS Spectrum 5728 - LC-ESI-QQ (API3000, Applied Biosystems) 40V Negative

MS-MS Spectrum 201840

MS-MS Spectrum 2005 - Quattro_QQQ 25V Positive delivery=Flow_Injection analyzer=Triple_Quad

MS-MS Spectrum 5725 - LC-ESI-QQ (API3000, Applied Biosystems) 10V Negative

MS-MS Spectrum 5726 - LC-ESI-QQ (API3000, Applied Biosystems) 20V Negative

MS-MS Spectrum 5727 - LC-ESI-QQ (API3000, Applied Biosystems) 30V Negative

MS-MS Spectrum 5729 - LC-ESI-QQ (API3000, Applied Biosystems) 50V Negative

MS-MS Spectrum 2006 - Quattro_QQQ 40V Positive delivery=Flow_Injection analyzer=Triple_Quad

MS-MS Spectrum 2004 - Quattro_QQQ 10V Positive delivery=Flow_Injection analyzer=Triple_Quad

Microorganisms emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Bacteria	Pseudomonas Putida BP25	na	black pepper root	Sheoran et al., 2015
Bacteria	Serratia Spp. B2675	n/a		Bruce et al., 2004
Bacteria	Serratia Spp. B675	n/a		Bruce et al., 2004
Fungi	Lentinula Edodes	na	na	Ã‡aÄŸlarÄ±rmak et al., 2007
Fungi	Saccharomyces Cerevisiae Y1001	n/a		Bruce et al., 2004
N/a	Marine Streptomycete (isolate B6007)	n/a		Stritzke et al., 2004
Bacteria	Pseudomonas Simiae AU	na	rhizosphere of a soybean field in the province of Rajasthan, India	Vaishnav et al., 2016

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Bacteria	Pseudomonas Putida BP25	Luria Bertani Agar	Solvent extraction with hexane, GC/MS	No
Bacteria	Serratia Spp. B2675	n/a	n/a
Bacteria	Serratia Spp. B675	n/a	n/a
Fungi	Lentinula Edodes	na	GC/MS	No
Fungi	Saccharomyces Cerevisiae Y1001	n/a	n/a
N/a	Marine Streptomycete (isolate B6007)	n/a	n/a
Bacteria	Pseudomonas Simiae AU	Nutrient broth; King's B agar	GC/MS	No

10-methyldodecanoic Acid

Compound Details

Synonymous names

AC1MHZTN

10-Methyldodecanoic acid

10-methyllauric acid

10-methyl-dodecanoic acid

CTK5D9438

Dodecanoic acid,10-methyl-

AK386568

LP001202

SCHEMBL1333617

CHEBI:84872

CHM0006352

Dodecanoic acid, 10-methyl-

LMFA01020005

AKOS027378793

7416-57-1

(+)-10-methyl lauric acid

Microorganism:

Yes

IUPAC name

10-methyldodecanoic acid

SMILES

CCC(C)CCCCCCCCC(=O)O

Inchi

InChI=1S/C13H26O2/c1-3-12(2)10-8-6-4-5-7-9-11-13(14)15/h12H,3-11H2,1-2H3,(H,14,15)

Formula

C₁₃H₂₆O₂

PubChem ID

3014565

Molweight

214.349

LogP

4.77

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

Acids carboxylic acids

mVOC Specific Details

Microorganisms emitting the compound

Kingdom	Species	Biological Function	Reference
Bacteria	Prevotella Buccae ATCC 33574	n/a	Brondz and Olsen, 1991
Bacteria	Prevotella Buccae ES12-B	n/a	Brondz and Olsen, 1991
Bacteria	Prevotella Buccae ES17-1	n/a	Brondz and Olsen, 1991
Bacteria	Prevotella Buccae ES9-1	n/a	Brondz and Olsen, 1991
Bacteria	Prevotella Disiens DSM 20516	n/a	Brondz and Olsen, 1991
Bacteria	Prevotella Heparinolyticus ATCC 35895	n/a	Brondz and Olsen, 1991
Bacteria	Prevotella Oris ATCC 33573	n/a	Brondz and Olsen, 1991
Bacteria	Prevotella Oris ES14B-3A	n/a	Brondz and Olsen, 1991
Bacteria	Prevotella Oris ES9-3	n/a	Brondz and Olsen, 1991
Bacteria	Prevotella Oris RPG	n/a	Brondz and Olsen, 1991
Bacteria	Prevotella Veroralis ATCC 33779	n/a	Brondz and Olsen, 1991

Method

Kingdom	Species	Growth Medium	Applied Method
Bacteria	Prevotella Buccae ATCC 33574	n/a	n/a
Bacteria	Prevotella Buccae ES12-B	n/a	n/a
Bacteria	Prevotella Buccae ES17-1	n/a	n/a
Bacteria	Prevotella Buccae ES9-1	n/a	n/a
Bacteria	Prevotella Disiens DSM 20516	n/a	n/a
Bacteria	Prevotella Heparinolyticus ATCC 35895	n/a	n/a
Bacteria	Prevotella Oris ATCC 33573	n/a	n/a
Bacteria	Prevotella Oris ES14B-3A	n/a	n/a
Bacteria	Prevotella Oris ES9-3	n/a	n/a
Bacteria	Prevotella Oris RPG	n/a	n/a
Bacteria	Prevotella Veroralis ATCC 33779	n/a	n/a

11-methyldodecanoic Acid

Compound Details

Synonymous names

Isotridecanoic acid

SIOLDWZBFABPJU-UHFFFAOYSA-N

Isoundecylic acid

11-METHYLDODECANOICACID

AC1L1OTN

11-Methyldodecanoic acid

11-methyllauric acid

11-methyl-dodecanoic acid

CTK4F5765

SCHEMBL809936

i13:0

DTXSID1067099

LP001201

C13:0 iso

CHEBI:77359

iso-C13:0

ZINC2013445

AN-17760

13:0 iso

C-49845

MFCD00044078

LMFA01020006

DB-052971

11-Methyllauric acid, >=98%

ACM25448242

W-110634

FT-0635805

5681-98-1

EINECS 246-997-8

25448-24-2

79548-60-0

26403-18-9

Microorganism:

Yes

IUPAC name

11-methyldodecanoic acid

SMILES

CC(C)CCCCCCCCCC(=O)O

Inchi

InChI=1S/C13H26O2/c1-12(2)10-8-6-4-3-5-7-9-11-13(14)15/h12H,3-11H2,1-2H3,(H,14,15)

Formula

C₁₃H₂₆O₂

PubChem ID

33002

Molweight

214.349

LogP

4.77

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

Acids carboxylic acids

mVOC Specific Details

Microorganisms emitting the compound

Kingdom	Species	Biological Function	Reference
Bacteria	Porphyromonas Endodontalis HG 181 (H 11a-e)	n/a	Brondz and Olsen, 1991
Bacteria	Porphyromonas Endodontalis HG 182 (BN 11a-f)	n/a	Brondz and Olsen, 1991
Bacteria	Porphyromonas Endodontalis HG 370 (ATCC 35406)	n/a	Brondz and Olsen, 1991
Bacteria	Porphyromonas Endodontalis HG 412	n/a	Brondz and Olsen, 1991
Bacteria	Prevotella Buccae ATCC 33574	n/a	Brondz and Olsen, 1991
Bacteria	Prevotella Buccae ES12-B	n/a	Brondz and Olsen, 1991
Bacteria	Prevotella Buccae ES17-1	n/a	Brondz and Olsen, 1991
Bacteria	Prevotella Buccae ES9-1	n/a	Brondz and Olsen, 1991
Bacteria	Prevotella Disiens DSM 20516	n/a	Brondz and Olsen, 1991
Bacteria	Prevotella Heparinolyticus ATCC 35895	n/a	Brondz and Olsen, 1991
Bacteria	Prevotella Oralis ES4-B	n/a	Brondz and Olsen, 1991
Bacteria	Prevotella Oris ATCC 33573	n/a	Brondz and Olsen, 1991
Bacteria	Prevotella Oris ES14B-3A	n/a	Brondz and Olsen, 1991
Bacteria	Prevotella Oris ES9-3	n/a	Brondz and Olsen, 1991
Bacteria	Prevotella Oris RPG	n/a	Brondz and Olsen, 1991
Bacteria	Prevotella Veroralis ATCC 33779	n/a	Brondz and Olsen, 1991

Method

Kingdom	Species	Growth Medium	Applied Method
Bacteria	Porphyromonas Endodontalis HG 181 (H 11a-e)	n/a	n/a
Bacteria	Porphyromonas Endodontalis HG 182 (BN 11a-f)	n/a	n/a
Bacteria	Porphyromonas Endodontalis HG 370 (ATCC 35406)	n/a	n/a
Bacteria	Porphyromonas Endodontalis HG 412	n/a	n/a
Bacteria	Prevotella Buccae ATCC 33574	n/a	n/a
Bacteria	Prevotella Buccae ES12-B	n/a	n/a
Bacteria	Prevotella Buccae ES17-1	n/a	n/a
Bacteria	Prevotella Buccae ES9-1	n/a	n/a
Bacteria	Prevotella Disiens DSM 20516	n/a	n/a
Bacteria	Prevotella Heparinolyticus ATCC 35895	n/a	n/a
Bacteria	Prevotella Oralis ES4-B	n/a	n/a
Bacteria	Prevotella Oris ATCC 33573	n/a	n/a
Bacteria	Prevotella Oris ES14B-3A	n/a	n/a
Bacteria	Prevotella Oris ES9-3	n/a	n/a
Bacteria	Prevotella Oris RPG	n/a	n/a
Bacteria	Prevotella Veroralis ATCC 33779	n/a	n/a

12-methyltetradecanoic Acid

Compound Details

Synonymous names

ANTEISOPENTADECANOIC ACID

12-Methyltetradecansaeure

Sarcinic acid

Aseanostatin P5

12-Methyl-tetradecansaeure

12-Methyltetradecanoic acid

AC1L2ITY

anteiso-C15

12-Methyl tetradecanoic acid

12-methyl-tetradecanoic acid

12-MTA

CTK8J2149

SCHEMBL397325

CHEMBL495852

C15:0ai

aC15:0

15:0ai

anteiso-C15:0

a15:0

C16665

HMS2267L13

anteiso-15:0

LP072281

15:0 anteiso

CHEBI:39251

KB-64806

Tetradecanoic acid, 12-methyl-

C-55310

LMFA01020008

MFCD00083664

12-Methyltetradecanoic acid; Sarcinic acid; Aseanostatin P5

MLS000517264

(+)-12-Methyltetradecanoic acid

SMR000127417

5502-94-3

NCGC00247048-01

(+)-12-methyl myristic acid

Microorganism:

Yes

IUPAC name

12-methyltetradecanoic acid

SMILES

CCC(C)CCCCCCCCCCC(=O)O

Inchi

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

Formula

C₁₅H₃₀O₂

PubChem ID

21672

Molweight

242.403

LogP

5.65

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

Acids carboxylic acids

mVOC Specific Details

Microorganisms emitting the compound

Kingdom	Species	Biological Function	Reference
Bacteria	Bacteroides Fragilis ATCC 25285	n/a	Brondz and Olsen, 1991
Bacteria	Marine Streptomycete (isolate B6007)	n/a	Stritzke et al., 2004
Bacteria	Porphyromonas Endodontalis HG 181 (H 11a-e)	n/a	Brondz and Olsen, 1991
Bacteria	Porphyromonas Endodontalis HG 182 (BN 11a-f)	n/a	Brondz and Olsen, 1991
Bacteria	Porphyromonas Endodontalis HG 370 (ATCC 35406)	n/a	Brondz and Olsen, 1991
Bacteria	Porphyromonas Endodontalis HG 412	n/a	Brondz and Olsen, 1991
Bacteria	Prevotella Buccae ATCC 33574	n/a	Brondz and Olsen, 1991
Bacteria	Prevotella Buccae ES12-B	n/a	Brondz and Olsen, 1991
Bacteria	Prevotella Buccae ES17-1	n/a	Brondz and Olsen, 1991
Bacteria	Prevotella Buccae ES9-1	n/a	Brondz and Olsen, 1991
Bacteria	Prevotella Disiens DSM 20516	n/a	Brondz and Olsen, 1991
Bacteria	Prevotella Heparinolyticus ATCC 35895	n/a	Brondz and Olsen, 1991
Bacteria	Prevotella Oralis ES14B-3A	n/a	Brondz and Olsen, 1991
Bacteria	Prevotella Oralis ES15-2	n/a	Brondz and Olsen, 1991
Bacteria	Prevotella Oralis ES4-B	n/a	Brondz and Olsen, 1991
Bacteria	Prevotella Oris ATCC 33573	n/a	Brondz and Olsen, 1991
Bacteria	Prevotella Oris ES14B-3A	n/a	Brondz and Olsen, 1991
Bacteria	Prevotella Oris ES9-3	n/a	Brondz and Olsen, 1991
Bacteria	Prevotella Oris RPG	n/a	Brondz and Olsen, 1991
Bacteria	Prevotella Veroralis ATCC 33779	n/a	Brondz and Olsen, 1991

Method

Kingdom	Species	Growth Medium	Applied Method
Bacteria	Bacteroides Fragilis ATCC 25285	n/a	n/a
Bacteria	Marine Streptomycete (isolate B6007)	n/a	n/a
Bacteria	Porphyromonas Endodontalis HG 181 (H 11a-e)	n/a	n/a
Bacteria	Porphyromonas Endodontalis HG 182 (BN 11a-f)	n/a	n/a
Bacteria	Porphyromonas Endodontalis HG 370 (ATCC 35406)	n/a	n/a
Bacteria	Porphyromonas Endodontalis HG 412	n/a	n/a
Bacteria	Prevotella Buccae ATCC 33574	n/a	n/a
Bacteria	Prevotella Buccae ES12-B	n/a	n/a
Bacteria	Prevotella Buccae ES17-1	n/a	n/a
Bacteria	Prevotella Buccae ES9-1	n/a	n/a
Bacteria	Prevotella Disiens DSM 20516	n/a	n/a
Bacteria	Prevotella Heparinolyticus ATCC 35895	n/a	n/a
Bacteria	Prevotella Oralis ES14B-3A	n/a	n/a
Bacteria	Prevotella Oralis ES15-2	n/a	n/a
Bacteria	Prevotella Oralis ES4-B	n/a	n/a
Bacteria	Prevotella Oris ATCC 33573	n/a	n/a
Bacteria	Prevotella Oris ES14B-3A	n/a	n/a
Bacteria	Prevotella Oris ES9-3	n/a	n/a
Bacteria	Prevotella Oris RPG	n/a	n/a
Bacteria	Prevotella Veroralis ATCC 33779	n/a	n/a

12-methyltridecanoic Acid

Compound Details

Synonymous names

12-Methyltridecancarbonsaeure

YYVJAABUJYRQJO-UHFFFAOYSA-N

ISOMYRISTIC ACID

12-Methyltridecansaeure

Aseanostatin P1

12-methyltridecanoic acid

12-methyltridecylic acid

AC1LAU30

12-methyl-tridecanoic acid

CTK4F9326

SCHEMBL399776

Tridecanoic acid,12-methyl-

Tridecanoic acid, 12-methyl

i14:0

LP001207

ZINC2575042

iso-C14:0

CHEBI:43722

C14:0 iso

iso-14:0

DTXSID30181694

J1241I451J

(+)-Isomyristic acid

LMFA01020007

C-55244

Tridecanoic acid, 12-methyl-

NP-009323

UNII-J1241I451J

J-016708

MCULE-7115259280

2724-57-4

12-Methyltridecanoic acid, 98% (capillary GC)

MolPort-001-740-038

Microorganism:

Yes

IUPAC name

12-methyltridecanoic acid

SMILES

CC(C)CCCCCCCCCCC(=O)O

Inchi

InChI=1S/C14H28O2/c1-13(2)11-9-7-5-3-4-6-8-10-12-14(15)16/h13H,3-12H2,1-2H3,(H,15,16)

Formula

C₁₄H₂₈O₂

PubChem ID

520298

Molweight

228.376

LogP

5.21

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

Acids carboxylic acids

mVOC Specific Details

MS-Links

MS-MS Spectrum 152020

MS-MS Spectrum 89159

MS-MS Spectrum 89158

MS-MS Spectrum 89157

MS-MS Spectrum 152019

MS-MS Spectrum 152021

Microorganisms emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Bacteria	Marine Streptomycete (isolate B6007)	n/a		Stritzke et al., 2004

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Bacteria	Marine Streptomycete (isolate B6007)	n/a	n/a

13-methyltetradecanoic Acid

Compound Details

Synonymous names

isopentadecanoicacid

Subtilopentadecanoic acid

Isopentadecanoic acid

Isopentadecylic acid

ZOCYQVNGROEVLU-UHFFFAOYSA-N

13-METHYLTETRADECANOICACID

13-Methyl-tetradecansaeure

13-Methylmyristate

13-Methyltetradecanoic acid

13-methylmyristic acid

AC1L45HO

13-methyl-tetradecanoic acid

M09T9M1LTY

13-Methyl tetradecanoic acid

iso-C15

13-Mtd

UNII-M09T9M1LTY

Isopentadecanoic acid(7CI,9CI)

CTK1A1122

SCHEMBL366393

CHEMBL495851

LP001111

iso-C15:0

ZINC1911381

CHEBI:39250

i-C15:0

DTXSID90179552

15:0 iso

Tetradecanoic acid, 13-methyl-

KB-64810

i-15:0

LMFA01020009

C-55238

MFCD00083431

ACM50973096

J-015704

2485-71-4

13-Methylmyristic acid, >=98% (capillary GC)

27836-87-9

50973-09-6

Microorganism:

Yes

IUPAC name

13-methyltetradecanoic acid

SMILES

CC(C)CCCCCCCCCCCC(=O)O

Inchi

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

Formula

C₁₅H₃₀O₂

PubChem ID

151014

Molweight

242.403

LogP

5.65

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

Acids carboxylic acids

mVOC Specific Details

Microorganisms emitting the compound

Kingdom	Species	Biological Function	Reference
Bacteria	Bacteroides Fragilis ATCC 25285	n/a	Brondz and Olsen, 1991
Bacteria	Marine Streptomycete (isolate B6007)	n/a	Stritzke et al., 2004
Bacteria	Porphyromonas Endodontalis HG 181 (H 11a-e)	n/a	Brondz and Olsen, 1991
Bacteria	Porphyromonas Endodontalis HG 182 (BN 11a-f)	n/a	Brondz and Olsen, 1991
Bacteria	Porphyromonas Endodontalis HG 370 (ATCC 35406)	n/a	Brondz and Olsen, 1991
Bacteria	Porphyromonas Endodontalis HG 412	n/a	Brondz and Olsen, 1991
Bacteria	Prevotella Buccae ATCC 33574	n/a	Brondz and Olsen, 1991
Bacteria	Prevotella Buccae ES12-B	n/a	Brondz and Olsen, 1991
Bacteria	Prevotella Buccae ES17-1	n/a	Brondz and Olsen, 1991
Bacteria	Prevotella Buccae ES9-1	n/a	Brondz and Olsen, 1991
Bacteria	Prevotella Disiens DSM 20516	n/a	Brondz and Olsen, 1991
Bacteria	Prevotella Heparinolyticus ATCC 35895	n/a	Brondz and Olsen, 1991
Bacteria	Prevotella Oralis ES14B-3A	n/a	Brondz and Olsen, 1991
Bacteria	Prevotella Oralis ES15-2	n/a	Brondz and Olsen, 1991
Bacteria	Prevotella Oralis ES4-B	n/a	Brondz and Olsen, 1991
Bacteria	Prevotella Oris ATCC 33573	n/a	Brondz and Olsen, 1991
Bacteria	Prevotella Oris ES14B-3A	n/a	Brondz and Olsen, 1991
Bacteria	Prevotella Oris ES9-3	n/a	Brondz and Olsen, 1991
Bacteria	Prevotella Oris RPG	n/a	Brondz and Olsen, 1991
Bacteria	Prevotella Veroralis ATCC 33779	n/a	Brondz and Olsen, 1991

Method

Kingdom	Species	Growth Medium	Applied Method
Bacteria	Bacteroides Fragilis ATCC 25285	n/a	n/a
Bacteria	Marine Streptomycete (isolate B6007)	n/a	n/a
Bacteria	Porphyromonas Endodontalis HG 181 (H 11a-e)	n/a	n/a
Bacteria	Porphyromonas Endodontalis HG 182 (BN 11a-f)	n/a	n/a
Bacteria	Porphyromonas Endodontalis HG 370 (ATCC 35406)	n/a	n/a
Bacteria	Porphyromonas Endodontalis HG 412	n/a	n/a
Bacteria	Prevotella Buccae ATCC 33574	n/a	n/a
Bacteria	Prevotella Buccae ES12-B	n/a	n/a
Bacteria	Prevotella Buccae ES17-1	n/a	n/a
Bacteria	Prevotella Buccae ES9-1	n/a	n/a
Bacteria	Prevotella Disiens DSM 20516	n/a	n/a
Bacteria	Prevotella Heparinolyticus ATCC 35895	n/a	n/a
Bacteria	Prevotella Oralis ES14B-3A	n/a	n/a
Bacteria	Prevotella Oralis ES15-2	n/a	n/a
Bacteria	Prevotella Oralis ES4-B	n/a	n/a
Bacteria	Prevotella Oris ATCC 33573	n/a	n/a
Bacteria	Prevotella Oris ES14B-3A	n/a	n/a
Bacteria	Prevotella Oris ES9-3	n/a	n/a
Bacteria	Prevotella Oris RPG	n/a	n/a
Bacteria	Prevotella Veroralis ATCC 33779	n/a	n/a

14-methylhexadecanoic Acid

Compound Details

Synonymous names

FXUKWLSZZHVEJD-UHFFFAOYSA-N

14-METHYLHEXADECANOIC ACID

AC1L2JXW

14-Methylpalmitic acid

14-methyl-hexadecanoic acid

CTK5A9553

Hexadecanoic acid,14-methyl-

SCHEMBL347119

LP001220

CHEBI:84874

Hexadecanoic acid, 14-methyl-

LMFA01020011

MFCD00214328

5918-29-6

(+)-14-methyl palmitic acid

Microorganism:

Yes

IUPAC name

14-methylhexadecanoic acid

SMILES

CCC(C)CCCCCCCCCCCCC(=O)O

Inchi

InChI=1S/C17H34O2/c1-3-16(2)14-12-10-8-6-4-5-7-9-11-13-15-17(18)19/h16H,3-15H2,1-2H3,(H,18,19)

Formula

C₁₇H₃₄O₂

PubChem ID

22207

Molweight

270.457

LogP

6.54

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

Acids carboxylic acids

mVOC Specific Details

MS-Links

MS-MS Spectrum 129412

MS-MS Spectrum 70849

MS-MS Spectrum 129411

MS-MS Spectrum 129413

MS-MS Spectrum 70848

MS-MS Spectrum 70850

Microorganisms emitting the compound

Kingdom	Species	Biological Function	Reference
Bacteria	Marine Streptomycete (isolate B6007)	n/a	Stritzke et al., 2004
Bacteria	Prevotella Buccae ATCC 33574	n/a	Brondz and Olsen, 1991
Bacteria	Prevotella Buccae ES12-B	n/a	Brondz and Olsen, 1991
Bacteria	Prevotella Buccae ES17-1	n/a	Brondz and Olsen, 1991
Bacteria	Prevotella Buccae ES9-1	n/a	Brondz and Olsen, 1991
Bacteria	Prevotella Disiens DSM 20516	n/a	Brondz and Olsen, 1991
Bacteria	Prevotella Oralis ES14B-3A	n/a	Brondz and Olsen, 1991
Bacteria	Prevotella Oralis ES15-2	n/a	Brondz and Olsen, 1991
Bacteria	Prevotella Oralis ES4-B	n/a	Brondz and Olsen, 1991
Bacteria	Prevotella Oris ES14B-3A	n/a	Brondz and Olsen, 1991

Method

Kingdom	Species	Growth Medium	Applied Method
Bacteria	Marine Streptomycete (isolate B6007)	n/a	n/a
Bacteria	Prevotella Buccae ATCC 33574	n/a	n/a
Bacteria	Prevotella Buccae ES12-B	n/a	n/a
Bacteria	Prevotella Buccae ES17-1	n/a	n/a
Bacteria	Prevotella Buccae ES9-1	n/a	n/a
Bacteria	Prevotella Disiens DSM 20516	n/a	n/a
Bacteria	Prevotella Oralis ES14B-3A	n/a	n/a
Bacteria	Prevotella Oralis ES15-2	n/a	n/a
Bacteria	Prevotella Oralis ES4-B	n/a	n/a
Bacteria	Prevotella Oris ES14B-3A	n/a	n/a

14-methylpentadecanoic Acid

Compound Details

Synonymous names

Isohexadecanoic acid

ZONJATNKKGGVSU-UHFFFAOYSA-N

ISOPALMITIC ACID

14-Methylpentadecanoic acid

AC1L1VE6

14-methyl-pentadecanoic acid

14-methyl pentadecylic acid

CTK1C0863

SCHEMBL398305

DTXSID9067726

LP001113

CHEBI:84890

ZINC4557091

Pentadecanoic acid, 14-methyl-

C-55228

LMFA01020010

ACM32844670

NP-013874

W-110827

Isopalmitic acid, >=98% (capillary GC)

MCULE-2401625440

4669-02-7

EINECS 251-256-7

70518-67-1

32844-67-0

68199-95-1

MolPort-003-958-813

Microorganism:

Yes

IUPAC name

14-methylpentadecanoic acid

SMILES

CC(C)CCCCCCCCCCCCC(=O)O

Inchi

InChI=1S/C16H32O2/c1-15(2)13-11-9-7-5-3-4-6-8-10-12-14-16(17)18/h15H,3-14H2,1-2H3,(H,17,18)

Formula

C₁₆H₃₂O₂

PubChem ID

36247

Molweight

256.43

LogP

6.1

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

Acids carboxylic acids

mVOC Specific Details

MS-Links

MS-MS Spectrum 126860

MS-MS Spectrum 68752

MS-MS Spectrum 126859

MS-MS Spectrum 68751

MS-MS Spectrum 126858

MS-MS Spectrum 68753

Microorganisms emitting the compound

Kingdom	Species	Biological Function	Reference
Bacteria	Marine Streptomycete (isolate B6007)	n/a	Stritzke et al., 2004
Bacteria	Prevotella Buccae ATCC 33574	n/a	Brondz and Olsen, 1991
Bacteria	Prevotella Buccae ES12-B	n/a	Brondz and Olsen, 1991
Bacteria	Prevotella Buccae ES17-1	n/a	Brondz and Olsen, 1991
Bacteria	Prevotella Buccae ES9-1	n/a	Brondz and Olsen, 1991
Bacteria	Prevotella Disiens DSM 20516	n/a	Brondz and Olsen, 1991
Bacteria	Prevotella Oralis ES14B-3A	n/a	Brondz and Olsen, 1991
Bacteria	Prevotella Oralis ES15-2	n/a	Brondz and Olsen, 1991
Bacteria	Prevotella Oralis ES4-B	n/a	Brondz and Olsen, 1991
Bacteria	Prevotella Oris ATCC 33573	n/a	Brondz and Olsen, 1991
Bacteria	Prevotella Oris ES14B-3A	n/a	Brondz and Olsen, 1991
Bacteria	Prevotella Oris ES9-3	n/a	Brondz and Olsen, 1991
Bacteria	Prevotella Oris RPG	n/a	Brondz and Olsen, 1991
Bacteria	Prevotella Veroralis ATCC 33779	n/a	Brondz and Olsen, 1991

Method

Kingdom	Species	Growth Medium	Applied Method
Bacteria	Marine Streptomycete (isolate B6007)	n/a	n/a
Bacteria	Prevotella Buccae ATCC 33574	n/a	n/a
Bacteria	Prevotella Buccae ES12-B	n/a	n/a
Bacteria	Prevotella Buccae ES17-1	n/a	n/a
Bacteria	Prevotella Buccae ES9-1	n/a	n/a
Bacteria	Prevotella Disiens DSM 20516	n/a	n/a
Bacteria	Prevotella Oralis ES14B-3A	n/a	n/a
Bacteria	Prevotella Oralis ES15-2	n/a	n/a
Bacteria	Prevotella Oralis ES4-B	n/a	n/a
Bacteria	Prevotella Oris ATCC 33573	n/a	n/a
Bacteria	Prevotella Oris ES14B-3A	n/a	n/a
Bacteria	Prevotella Oris ES9-3	n/a	n/a
Bacteria	Prevotella Oris RPG	n/a	n/a
Bacteria	Prevotella Veroralis ATCC 33779	n/a	n/a

Compound Details

Synonymous names

15-Methyl-9-hexadecenoic acid

SCHEMBL5373043

Microorganism:

Yes

IUPAC name

SMILES

Inchi

Formula

PubChem ID

9795386

Molweight

268.441

LogP

6.18

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

carboxylic acids alkenes

mVOC Specific Details

Microorganisms emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Bacteria	Marine Streptomycete (isolate B6007)	n/a		Stritzke et al., 2004

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Bacteria	Marine Streptomycete (isolate B6007)	n/a	n/a

15-methylhexadecanoic Acid

Compound Details

Synonymous names

Isoheptadecanoic acid

IIUXHTGBZYEGHI-UHFFFAOYSA-N

isomargaric acid

15-Methylhexadecanoic acid

iso-margaric acid

15-Methylpalmitic acid

AC1L4VM1

AC1Q5W9P

15-methyl-hexadecanoic acid

15-Methyl hexadecanoic acid

Z8I04ZY2JB

15-methyl palmitic acid

UNII-Z8I04ZY2JB

CTK4D0405

SCHEMBL346565

Hexadecanoic acid,15-methyl-

i17:0

LP001117

iso-C17:0

ZINC4557076

CHEBI:70850

i-C17:0

Hexadecanoic acid, 15-methyl-

DTXSID60166853

i-17:0

LMFA01020012

MFCD00083427

C-55222

J-009708

C17:0 (iso)

1603-03-8

15-Methylpalmitic acid, >=98% (capillary GC)

Microorganism:

Yes

IUPAC name

15-methylhexadecanoic acid

SMILES

CC(C)CCCCCCCCCCCCCC(=O)O

Inchi

InChI=1S/C17H34O2/c1-16(2)14-12-10-8-6-4-3-5-7-9-11-13-15-17(18)19/h16H,3-15H2,1-2H3,(H,18,19)

Formula

C₁₇H₃₄O₂

PubChem ID

164860

Molweight

270.457

LogP

6.54

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

Acids carboxylic acids

mVOC Specific Details

Microorganisms emitting the compound

Kingdom	Species	Biological Function	Reference
Bacteria	Marine Streptomycete (isolate B6007)	n/a	Stritzke et al., 2004
Bacteria	Prevotella Buccae ATCC 33574	n/a	Brondz and Olsen, 1991
Bacteria	Prevotella Buccae ES12-B	n/a	Brondz and Olsen, 1991
Bacteria	Prevotella Buccae ES17-1	n/a	Brondz and Olsen, 1991
Bacteria	Prevotella Buccae ES9-1	n/a	Brondz and Olsen, 1991
Bacteria	Prevotella Disiens DSM 20516	n/a	Brondz and Olsen, 1991
Bacteria	Prevotella Heparinolyticus ATCC 35895	n/a	Brondz and Olsen, 1991
Bacteria	Prevotella Oralis ES14B-3A	n/a	Brondz and Olsen, 1991
Bacteria	Prevotella Oralis ES15-2	n/a	Brondz and Olsen, 1991
Bacteria	Prevotella Oralis ES4-B	n/a	Brondz and Olsen, 1991
Bacteria	Prevotella Oris ATCC 33573	n/a	Brondz and Olsen, 1991
Bacteria	Prevotella Oris ES14B-3A	n/a	Brondz and Olsen, 1991
Bacteria	Prevotella Oris ES9-3	n/a	Brondz and Olsen, 1991
Bacteria	Prevotella Oris RPG	n/a	Brondz and Olsen, 1991

Method

Kingdom	Species	Growth Medium	Applied Method
Bacteria	Marine Streptomycete (isolate B6007)	n/a	n/a
Bacteria	Prevotella Buccae ATCC 33574	n/a	n/a
Bacteria	Prevotella Buccae ES12-B	n/a	n/a
Bacteria	Prevotella Buccae ES17-1	n/a	n/a
Bacteria	Prevotella Buccae ES9-1	n/a	n/a
Bacteria	Prevotella Disiens DSM 20516	n/a	n/a
Bacteria	Prevotella Heparinolyticus ATCC 35895	n/a	n/a
Bacteria	Prevotella Oralis ES14B-3A	n/a	n/a
Bacteria	Prevotella Oralis ES15-2	n/a	n/a
Bacteria	Prevotella Oralis ES4-B	n/a	n/a
Bacteria	Prevotella Oris ATCC 33573	n/a	n/a
Bacteria	Prevotella Oris ES14B-3A	n/a	n/a
Bacteria	Prevotella Oris ES9-3	n/a	n/a
Bacteria	Prevotella Oris RPG	n/a	n/a

2-hydroxy-3-phenylpropanoic Acid

Mass-Spectra

Compound Details

Synonymous names

alpha-Hydroxybenzenepropanoate

a-Hydroxybenzenepropanoate

alpha-Hydroxybenzenepropanoic acid

a-Hydroxybenzenepropanoic acid

Phenyllactate

beta-Phenyllactate

VOXXWSYKYCBWHO-UHFFFAOYSA-N

b-Phenyllactate

DL-alpha-Hydroxyhydrocinnamic acid

DL-BETA-PHENYLLACTICACID

beta-Phenyllactic acid

Benzyl-glycolic Acid

DL-alpha-Hydroxycinnamic acid

DL-beta-Phenyllactate

DL-Phenyllactic acid

3-phenyllactate

b-phenyllactic acid

DL-b-Phenyllactate

AC1L1GUN

AC1Q5SSS

DL -alpha-Hydroxyhydrocinnamic acid

DL-beta-Phenyllactic acid

3-Phenyllactic acid

L-beta-Phenyllactic acid

DL-3-Phenyllactate

DL-b-Phenyllactic acid

Benzenepropanoic acid, alpha-hydroxy-

2-Hydroxy-3-phenylpropionate

3-Phenyl-2-hydroxypropanoate

DL-3-Phenyllactic acid

Benzenepropanoic acid, a-hydroxy-

L-beta-PHENYL LACTIC ACID

2-Hydroxy-3-phenylpropanoic acid

2-Hydroxy-3-phenylpropionic acid

3-Phenyl 2-hydroxypropanoic acid

3-Phenyl-2-hydroxypropanoic acid

3-Phenyl-2-hydroxypropionic acid

DL-.alpha.-Hydroxycinnamic acid

NSC2627

SCHEMBL57558

CTK4C8943

DL-2-Hydroxy-3-phenylpropionate

HMDB00779

Y0491

ACMC-209f8j

ACMC-209oq6

DL-.beta.-Phenyllactic acid

RP22908

DL-2-Hydroxy-3-phenylpropanoic acid

DL-2-Hydroxy-3-phenylpropionic acid

2-hydroxy-3-phenyl-propanoic acid

2-hydroxy-3-phenyl-propionic acid

2-Hydroxy-3-phenylpropanoic acid #

Ba 2653

BC224313

CHEMBL1778420

NSC 2627

NSC-2627

OR012835

OR184798

SBB012365

ST069356

Benzenepropanoic acid, .alpha.-hydroxy-

CHEBI:25998

DL-|A-oC>>uCa>> Ea(1)ethEa

AK-44827

AN-10774

AN-10775

KB-75501

SC-96045

(R)-3-Phenyllactic acid

DL -2-Hydroxy-3-phenylpropanoic acid

L(-)-3-Phenyllacticacid

Lactic acid, 3-phenyl-

MFCD00065928

AI3-50440

AM20060840

DB-056660

L -2-Hydroxy-3-phenylpropanoic acid

TR-033393

(1)-3-Phenyllactic acid

AKOS009103896

DL-3-Phenyllactic acid, >=98%

I01-2227

W-203882

FT-0624395

FT-0625405

FT-0627624

I14-19847

(?)-2-Hydroxy-3-phenylpropanoic acid

156-05-8

828-01-3

F9995-2643

Z2582143609

(+-)-3-Phenyllactic acid

(RS)-2-hydroxy-3-phenyl propanoic acid

MCULE-9508817950

(+)-2-Hydroxy-3-phenylpropanoic acid

EINECS 212-580-4

EINECS 230-803-3

EINECS 243-726-5

Lactic acid, 3-phenyl-, DL-

(+/-)-3-Phenyllactic acid

MolPort-003-939-067

(+/-)-2-Hydroxy-3-phenylpropanoic acid

(+/-)-2-Hydroxy-3-phenylpropionic acid

DL-|A-+/-(1/2)>>uEeEa

Benzenepropanoic acid, .alpha.-hydroxy-, (S)-

57618-26-5 (Ca salt)

57618-25-4 (mono-Na salt)

8C1DB5C8-C19C-4963-8F3E-B683EAB4B04F

( inverted exclamation markA)-2-oC>>u-3-+/-(1/2)>>u+/-uEa

Microorganism:

Yes

IUPAC name

2-hydroxy-3-phenylpropanoic acid

SMILES

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

Inchi

InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)

Formula

C₉H₁₀O₃

PubChem ID

3848

Molweight

166.176

LogP

1.18

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

Benzenoids Acids Alcohols carboxylic acids

mVOC Specific Details

MS-Links

MS-MS Spectrum 201700

MS-MS Spectrum 16329

MS-MS Spectrum 201698

MS-MS Spectrum 4663 - LC-ESI-QQ (API3000, Applied Biosystems) 50V Negative

MS-MS Spectrum 4660 - LC-ESI-QQ (API3000, Applied Biosystems) 20V Negative

MS-MS Spectrum 9658

MS-MS Spectrum 1107 - Quattro_QQQ 10V Positive delivery=Flow_Injection analyzer=Triple_Quad

MS-MS Spectrum 201699

MS-MS Spectrum 4662 - LC-ESI-QQ (API3000, Applied Biosystems) 40V Negative

MS-MS Spectrum 9656

MS-MS Spectrum 4659 - LC-ESI-QQ (API3000, Applied Biosystems) 10V Negative

MS-MS Spectrum 9657

MS-MS Spectrum 4661 - LC-ESI-QQ (API3000, Applied Biosystems) 30V Negative

MS-MS Spectrum 1109 - Quattro_QQQ 40V Positive delivery=Flow_Injection analyzer=Triple_Quad

MS-MS Spectrum 1108 - Quattro_QQQ 25V Positive delivery=Flow_Injection analyzer=Triple_Quad

MS-MS Spectrum 16328

MS-MS Spectrum 16330

MS-Links

GC-MS Spectrum 1269 - GC-MS (2 TMS)

Microorganisms emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Fungi	Bjerkandera Adusta	n/a		Schulz and Dickschat, 2007

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Fungi	Bjerkandera Adusta	n/a	n/a

2-methylbutanoic Acid

Mass-Spectra

Compound Details

Synonymous names

Ethylmethylacetate

Methylbutyricacid

Ethylmethylacetic acid

Methylethylacetic acid

cavity conditioner

Methylbutyric acid

WLAMNBDJUVNPJU-UHFFFAOYSA-N

alpha-Methylbutyric acid

GC Conditioner

2-Ethylpropionate

2-Methylbutyrate

2-methylbutans

Active valeric acid

Methyl butyric acid

2-Ethylpropionic acid

2-Methylbutanoic acid

AC1Q5RQD

alpha-methyl butyric Acid

2-Methybutyric acid

2-METHYLBUTYRIC ACID

DL-2-Methylbutyrate

ethyl methyl acetic acid

NATURAL 2-METHYLBUTYRIC ACID

2-Methyl Butyrate

AC1L1QQ8

AC1Q2S2W

ACMC-20apgr

butane-2-carboxylic acid

Valeric acid, active

.alpha.-Methylbutyric acid

2-methyl-butanoic acid

2-Methylbutyric acid, analytical standard

DL-2-Methylbutyric acid

PAA170

PAA20 cpd

PAA60 cpd

2-Methyl butyric acid

2-methyl-butyric acid

Carbomer 941

carbomer-934

Carbopol 910

Carbopol 934

Carbopol 974P

KSC174S5L

Pemulen TR-1

Pemulen TR-2

2-Methyl-Butyric Acid Anion

Butanoic acid, methyl-

D-2-Methyl Butyrate

DL-2-Methy Butyrate

NSC7304

SCHEMBL49960

Carbomer 1342

Carbopol 1342

CTK0H4955

DL-ALPHA-METHYL-N-BUTYRIC ACID

HMDB02176

M0181

Butanoicacid, 2-methyl-

D-2-Methyl Butyric acid

DL-2-Methy Butyric acid

RP18771

VC31128

2-Methylbutyric acid (natrual)

C18319

HMS2270O06

LTBB002136

AM802977

CHEMBL1160012

DTXSID5021621

LS-2915

NSC 7304

NSC-7304

OR129719

OR129720

OR206578

2-METHYLBUTANOIC ACID (DL)

2-Methylbutyric acid (VAN)

A811487

CHEBI:37070

DSSTox_CID_1621

Nat. 2-Methyl Butyric Acid

2-Methylbutyric acid, 98%

AB1011869

AK-77434

AN-21587

AN-22760

AN-49786

ANW-16971

Butanoic acid, 2-methyl-

DSSTox_GSID_21621

KB-25100

LS-14739

Polymer of acrylic acid, cross-linked with allyl ethers of pentaerythritol

SC-22738

TRA0047814

Butyric acid, 2-methyl-

DSSTox_RID_76241

LMFA01020072

MFCD00002669

AI3-24202

CS-W001942

DB-003300

KB-231694

RTR-032178

RTR-033536

ST24028102

TR-032178

TR-033536

(1)-2-Methylbutyric acid

AKOS000121120

AKOS016843247

Carbomer 934 [USAN]

Carbomer 934p [USAN]

Carbomer 940 [USAN]

I04-0220

J-509893

Polymer of acrylic acid, cross-linked with allyl ethers of sucrose or pentaerythritol

(+)-2-methylbutanoic acid

(RS)-2-methyl-butyric acid

BRN 1098537

FEMA No. 2695

FT-0604458

FT-0605255

FT-0671578

MLS001055480

SMR000112113

I04-12788

Polymer of 2-propenoic acid, cross-linked with allyl ethers of pentaerythritol

2-Methylbutyric acid, >=98%, FG

Tox21_201807

Tox21_303584

116-53-0

600-07-7

F0001-0289

Z1245580532

Polymer of 2-propenoic acid, cross-linked with allyl ethers of sucrose or pentaerythritol

MCULE-5615925204

NCGC00090971-01

NCGC00090971-02

NCGC00257513-01

NCGC00259356-01

Polymer of 2-propenoic acid, cross-linked with allyl ethers of sucrose

(+/-)-2-Methylbutyrate

2-Methylbutyric acid; ( inverted exclamation markA)-2-Methylbutyric acid

CAS-116-53-0

EINECS 204-145-2

EINECS 209-982-7

(+/-)-2-Methylbutyric acid

MolPort-001-779-742

MolPort-039-193-764

Butyric acid, 2-methyl- (6CI,8CI)

(.+/-.)-2-Methylbutanoic acid

Butanoic acid, 2-methyl-, (S)-

Polymer of acrylic acid, cross-linked with allyl ethers of pentaerythritol. Molecular weight is approximately 750,000

4-02-00-00889 (Beilstein Handbook Reference)

Butanoic acid, 2-methyl-, (+ -)

Polymer of acrylic acid, cross-linked with allyl ethers of sucrose or pentaerythritol. Molecular weight is approximately 3,000,000

(+/-)-2-Methylbutyric acid, natural, >=98%, FG

Polymer of acrylic acid, cross-linked with allyl ethers of sucrose. Molecular weight is approximately 3,000,000

The viscosity of a neutralized 1.0 percent aqueous dispersion of Carbomer 1342 is between 9,500 and 26,500 centipoises

Microorganism:

Yes

IUPAC name

2-methylbutanoic acid

SMILES

CCC(C)C(=O)O

Inchi

InChI=1S/C5H10O2/c1-3-4(2)5(6)7/h4H,3H2,1-2H3,(H,6,7)

Formula

C₅H₁₀O₂

PubChem ID

8314

Molweight

102.133

LogP

1.46

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

Acids carboxylic acids esters

mVOC Specific Details

MS-Links

MS-MS Spectrum 6341 - EI-B (HITACHI M-80B) Positive

MS-MS Spectrum 10691

MS-MS Spectrum 17365

MS-MS Spectrum 10692

1D-NMR-Links

1D NMR Spectrum 1860 - Varian 500 MHz 1H NMR

1D NMR Spectrum 3810

1D NMR Spectrum 4075

Microorganisms emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Bacteria	Staphylococcus Aureus	n/a		Preti et. al., 2009
Bacteria	Serratia Spp. B675	n/a		Bruce et al., 2004
Fungi	Saccharomyces Cerevisiae Y1001	n/a		Bruce et al., 2004
Bacteria	Staphylococcus Aureus	n/a		Hettinga et al., 2008
Bacteria	Clostridium Difficile		outbreak 2006 UK	Rees et al 2016
Bacteria	Lactobacillus Paracasei LSL 248	na	na	PogaÄiÄ‡ et al., 2016
Bacteria	Staphylococcus Aureus		National collection of type cultures (NCTC) UK	Tait et al., 2014
Bacteria	Staphylococcus Epidermidis		DSMZ	Verhulst et al. 2010
Bacteria	Staphylococcus Sciuri	attract Episyrphus balteatus; induced E. balteatus oviposition	from the gut flora of pea aphid Acyrthosiphon pisum honeydew	Leroy et al., 2011
Bacteria	Staphylococcus Xylosus	n/a		Schulz and Dickschat, 2007
Fungi	Aspergillus Ustus			Polizzi et al., 2012
Bacteria	Azospirillum Brasilense Cd	promotion of performance of Chlorella sorokiniana Shih	culture collection DSMZ 1843	Amavizca et al. 2017
Bacteria	Bacillus Pumilus ES4	promotion of performance of Chlorella sorokiniana Shih		Amavizca et al. 2017
Bacteria	Stigmatella Aurantiaca DW4/3-1	n/a		Dickschat et al., 2005_5
Fungi	Muscodor Albus			Ezra et al. 2006
Fungi	Penicillium Spp			Ezra et al. 2006
Fungi	Polysporus Sulfureus			Ezra et al. 2006
Bacteria	Corynebacterium Striatum RV2		clinical isolate	Lemfack et al. 2016
Bacteria	Corynebacterium Striatum V6894		clinical isolate	Lemfack et al. 2016
Bacteria	Staphylococcus Epidermidis ATCC 12228			Lemfack et al. 2016
Bacteria	Staphylococcus Epidermidis ATCC 14990		clinical isolate,nose	Lemfack et al. 2016
Bacteria	Staphylococcus Epidermidis DSM 3269		clinical isolate,catheter	Lemfack et al. 2016
Bacteria	Staphylococcus Epidermidis RP62A		clinical isolate,catheter	Lemfack et al. 2016
Bacteria	Staphylococcus Haemolyticus CCM 2729		clinical isolate,human skin	Lemfack et al. 2016
Bacteria	Staphylococcus Intermedius 9S		clinical isolate	Lemfack et al. 2016
Bacteria	Staphylococcus Saccharolyticus B5709		clinical isolate	Lemfack et al. 2016
Bacteria	Staphylococcus Schleiferi DSMZ 4807		clinical isolate	Lemfack et al. 2016
Bacteria	Staphylococcus Schleiferi H34		clinical isolate	Lemfack et al. 2016
Bacteria	Staphylococcus Schleiferi V431		clinical isolate	Lemfack et al. 2016
Bacteria	Staphylococcus Sciuri ATCC 29061		Southernflying squirrel skin	Lemfack et al. 2016
Bacteria	Staphylococcus Sciuri H4286		clinical isolate	Lemfack et al. 2016
Bacteria	Staphylococcus Sciuri OR		clinical isolate	Lemfack et al. 2016
Bacteria	Staphylococcus Sciuri V405		clinical isolate	Lemfack et al. 2016
Bacteria	Staphylococcus Sciuri Y		clinical isolate	Lemfack et al. 2016
Bacteria	Staphylococcus Warneri CCM 2730		clinical isolate,human skin	Lemfack et al. 2016
Bacteria	Collimonas Pratensis TER91	na	rhizosphere of Marram grass in sandy dune soils, Netherlands	Garbeva et al., 2014
Bacteria	Mycobacterium Bovis	n/a		MCNerney et al., 2018

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Bacteria	Staphylococcus Aureus	Blood agar/chocolate blood aga	HS-SPME/GC-MS
Bacteria	Serratia Spp. B675	n/a	n/a
Fungi	Saccharomyces Cerevisiae Y1001	n/a	n/a
Bacteria	Staphylococcus Aureus	Milk	HS-SPME/GC-MS
Bacteria	Clostridium Difficile	brain heart infusion	GCxGC-TOF-MS	yes
Bacteria	Lactobacillus Paracasei LSL 248	curd-based broth medium	GC/MS	Yes
Bacteria	Staphylococcus Aureus	blood/choclate agar	GC-Ms flame photometric detector	no
Bacteria	Staphylococcus Epidermidis	CLSA, charcoal, GC-MS		no
Bacteria	Staphylococcus Sciuri	874 liquid medium	SPME-GC/MS
Bacteria	Staphylococcus Xylosus	n/a	n/a
Fungi	Aspergillus Ustus	malt extract agar (MEA), wallpaper, plasterboard	SPME/GC-MS
Bacteria	Azospirillum Brasilense Cd	TSA	SPME-GC	no
Bacteria	Bacillus Pumilus ES4	TSA	SPME-GC	no
Bacteria	Stigmatella Aurantiaca DW4/3-1	n/a	n/a
Fungi	Muscodor Albus			no
Fungi	Penicillium Spp			no
Fungi	Polysporus Sulfureus			no
Bacteria	Corynebacterium Striatum RV2	brain heart infusion medium	Porapak / GC/MS	no
Bacteria	Corynebacterium Striatum V6894	brain heart infusion medium	Porapak / GC/MS	no
Bacteria	Staphylococcus Epidermidis ATCC 12228	brain heart infusion medium	Porapak / GC/MS	no
Bacteria	Staphylococcus Epidermidis ATCC 14990	brain heart infusion medium	Porapak / GC/MS	no
Bacteria	Staphylococcus Epidermidis DSM 3269	brain heart infusion medium	Porapak / GC/MS	no
Bacteria	Staphylococcus Epidermidis RP62A	brain heart infusion medium	Porapak / GC/MS	no
Bacteria	Staphylococcus Haemolyticus CCM 2729	brain heart infusion medium	Porapak / GC/MS	no
Bacteria	Staphylococcus Intermedius 9S	brain heart infusion medium	Porapak / GC/MS	no
Bacteria	Staphylococcus Saccharolyticus B5709	brain heart infusion medium	Porapak / GC/MS	no
Bacteria	Staphylococcus Schleiferi DSMZ 4807	brain heart infusion medium	Porapak / GC/MS	no
Bacteria	Staphylococcus Schleiferi H34	brain heart infusion medium	Porapak / GC/MS	no
Bacteria	Staphylococcus Schleiferi V431	brain heart infusion medium	Porapak / GC/MS	no
Bacteria	Staphylococcus Sciuri ATCC 29061	brain heart infusion medium	Porapak / GC/MS	no
Bacteria	Staphylococcus Sciuri H4286	brain heart infusion medium	Porapak / GC/MS	no
Bacteria	Staphylococcus Sciuri OR	brain heart infusion medium	Porapak / GC/MS	no
Bacteria	Staphylococcus Sciuri V405	brain heart infusion medium	Porapak / GC/MS	no
Bacteria	Staphylococcus Sciuri Y	brain heart infusion medium	Porapak / GC/MS	no
Bacteria	Staphylococcus Warneri CCM 2730	brain heart infusion medium	Porapak / GC/MS	no
Bacteria	Collimonas Pratensis TER91	sand containing artificial root exudates	GC/MS	No
Bacteria	Mycobacterium Bovis	Loewenstein-Jensen media	Headspace analyze / SIFT-MS and TD-GC-MS.

2-methylpropanoic Acid

Mass-Spectra

Compound Details

Synonymous names

Dimethylacetate

Isobuttersaeure

Isobutyricacid

alpha-Methylpropanoate

alpha-Methylpropionate

Isobutanoate

Dimethylacetic acid

Isobutyrate

Isopropylformic acid

Kyselina isomaselna

methylpropionic acid

a-Methylpropanoate

a-Methylpropionate

alpha-Methylpropanoic acid

alpha-Methylpropionic acid

KQNPFQTWMSNSAP-UHFFFAOYSA-N

2-Methylpropionsaeure

Isobutanoic acid

ISOBUTYRIC ACID

isopropyl carboxylic acid

a-Methylpropanoic acid

a-Methylpropionic acid

NATURAL ISOBUTYRIC ACID

alpha-isobutyric acid

ALQ

ISB

iso-Butyrate

2-Propanecarboxylic acid

i-butyrate

Isobutyric acid, analytical standard

Nat.Isobutyric Acid

1iup

2-Methylpropanoic acid

2-Methylpropionic acid

AC1L1MVA

AC1Q5RPW

Iso-butyric acid

i-Butyric acid

.alpha.-Methylpropanoic acid

.alpha.-Methylpropionic acid

iso-C3H7COOH

2-methyl propanoic acid

2-methyl-propanoic acid

2-METHYL-PROPIONIC ACID

Kyselina isomaselna [Czech]

AC1Q1O87

Cenex RP b2

GTPL1060

Isobutyric acid (natural)

K400

KSC489M7N

Tenox EBP 2

Tenox IBP 2

Tenox IBP-2

2,2-dimethylacetic acid

Acetic acid, dimethyl-

UN2529

CTK3I9676

HMDB01873

I0103

2-Methyl Propionic Acic, Natural

ACMC-209ph0

CHEMBL108778

DB02531

Isobutyric acid, 99%

Methylpropanoic acid, 2-

NSC62780

Propanoic acid,2-methyl-

RP18490

WLN: QVY1&1

8LL210O1U0

bmse000439

C02632

HSDB 5228

ZINC901420

BBL011415

DTXSID4021636

Isobutyric acid, certified reference material, TraceCERT(R)

LS-2857

OR034208

OR249586

OR281996

OR342159

STL146521

Tenox IBP-2 Grain Pr

UN 2529

CHEBI:16135

DSSTox_CID_1636

UNII-8LL210O1U0

AN-23989

ANW-37282

Caswell No. 503AA

DSSTox_GSID_21636

KB-77935

NSC 62780

NSC-62780

Propanoic acid, 2-methyl-

Propionic acid, 2-methyl-

SC-23341

BB_SC-6843

DSSTox_RID_76250

LMFA01020071

MFCD00002658

AI3-24260

RTR-032122

Tenox IBP-2 Grain Pr.

TR-032122

AKOS000118733

EPA Pesticide Chemical Code 101502

BRN 0635770

FEMA No. 2222

FT-0625068

79-31-2

I14-10607

Z955123672

ETHYL, 1-CARBOXY-1-METHYL-

Tox21_201207

F2191-0099

PROPOXY, 2-METHYL-1-OXO-

CAS-79-31-2

Isobutyric acid, >=99%, FCC, FG

2597-39-9

MCULE-7783770647

NCGC00248957-01

NCGC00258759-01

EINECS 201-195-7

Isobutyric acid [UN2529] [Flammable liquid]

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

MolPort-001-783-185

996-30-5 (hydrochloride salt)

11047-EP2269610A2

11047-EP2270003A1

11047-EP2272841A1

11047-EP2275401A1

11047-EP2277848A1

11047-EP2289510A1

11047-EP2295055A2

11047-EP2298763A1

11047-EP2298772A1

11047-EP2308839A1

11047-EP2308858A1

11047-EP2311453A1

11047-EP2311816A1

11047-EP2311817A1

11047-EP2311822A1

11047-EP2316457A1

11047-EP2316458A1

11047-EP2316825A1

11047-EP2316826A1

11047-EP2316827A1

11047-EP2316828A1

11047-EP2371803A1

11047-EP2374538A1

11047-EP2374787A1

11047-EP2377843A1

88696-EP2287158A1

88696-EP2289876A1

88696-EP2295411A1

88696-EP2298777A2

88696-EP2305825A1

Isobutyric acid [UN2529] [Flammable liquid]

533-90-4 (calcium salt)

19455-20-0 (potassium salt)

22228-82-6 (ammonium salt)

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

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

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

(CH₃)₂CHCOOH

PubChem ID

6590

Molweight

88.106

LogP

1.02

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

Acids carboxylic acids

mVOC Specific Details

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

Microorganisms emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Bacteria	Staphylococcus Aureus	n/a		Preti et. al., 2009
Bacteria	Serratia Spp. B2675	n/a		Bruce et al., 2004
Bacteria	Serratia Spp. B675	n/a		Bruce et al., 2004
Fungi	Saccharomyces Cerevisiae Y1001	n/a		Bruce et al., 2004
Bacteria	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.		Hinton and Hume, 1995
Bacteria	Veillonella Spp.	Reduction of heat resistant spores, prevention of spore formation of Salmonella typhimurium, Salmonella enteritidis, Escherichia coli, Pseudomonas aeroginosa, Clostridium perfringenes and Clostridium difficile.		Hinton and Hume, 1995
Bacteria	Bacteroides Distasonis	n/a		Wiggins et al., 1985
Bacteria	Bacteroides Fragilis		clinical exudates	Julak et al. 2003
Bacteria	Bacteroides Pyogenes		clinical exudates	Julak et al. 2003
Bacteria	Bacteroides Thetaiotamicron	n/a		Wiggins et al., 1985
Bacteria	Bacteroides Vulgatus	n/a		Wiggins et al., 1985
Bacteria	Clostridium Bifermentans		clinical exudates	Julak et al. 2003
Bacteria	Clostridium Difficile		clinical exudates	Julak et al. 2003
Bacteria	Clostridium Perfringens		clinical exudates	Julak et al. 2003
Bacteria	Clostridium Ramosum		clinical exudates	Julak et al. 2003
Bacteria	Clostridium Septicum		clinical exudates	Julak et al. 2003
Bacteria	Clostridium Sp.	n/a		Stotzky and Schenk, 1976
Bacteria	Clostridium Sporogenes	n/a		Wiggins et al., 1985
Bacteria	Enterobacter Cloacae		clinical exudates	Julak et al. 2003
Bacteria	Eubacterium Lentum		clinical exudates	Julak et al. 2003
Bacteria	Peptococcus Niger		clinical exudates	Julak et al. 2003
Bacteria	Peptostreptococcus Anaerobicus		clinical exudates	Julak et al. 2003
Bacteria	Peptostreptococcus Asaccharolyticus		clinical exudates	Julak et al. 2003
Bacteria	Peptostreptococcus Prevotii		clinical exudates	Julak et al. 2003
Bacteria	Porphyromonas Gingivalis FDC381	n/a		Kurita-Ochiai et al., 1995
Bacteria	Porphyromonas Gingivalis W83	n/a		Kurita-Ochiai et al., 1995
Bacteria	Prevotella Intermedia ATCC 25261	n/a		Kurita-Ochiai et al., 1995
Bacteria	Prevotella Loescheii ATCC 15930	n/a		Kurita-Ochiai et al., 1995
Bacteria	Salinispora Tropica CNB-440	na	marine sediment	Groenhagen et al., 2016
Fungi	Boletus Variegatus	n/a		Stotzky and Schenk, 1976
Fungi	Muscodor Albus			Ezra et al. 2004
Fungi	Penicillium Spp			Ezra et al. 2004
Fungi	Polysporus Sulfureus			Ezra et al. 2004
Bacteria	Staphylococcus Xylosus	n/a		Schulz and Dickschat, 2007
Bacteria	Clostridium Difficile		outbreak 2006 UK	Rees et al 2016
Fungi	Muscodor Crispans	n/a		Mitchell et al., 2010
Fungi	Muscodor Albus CZ-620	n/a		Corcuff et al., 2011

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Bacteria	Staphylococcus Aureus	Blood agar/chocolate blood aga	HS-SPME/GC-MS
Bacteria	Serratia Spp. B2675	n/a	n/a
Bacteria	Serratia Spp. B675	n/a	n/a
Fungi	Saccharomyces Cerevisiae Y1001	n/a	n/a
Bacteria	Bacteroides Fragilis	n/a	n/a
Bacteria	Veillonella Spp.	n/a	n/a
Bacteria	Bacteroides Distasonis	n/a	n/a
Bacteria	Bacteroides Fragilis	peptone/casein hydrolysate, yeast extract, beef extract, glucose	GC-FID FSOT NUKOL	yes
Bacteria	Bacteroides Pyogenes	peptone/casein hydrolysate, yeast extract, beef extract, glucose	GC-FID FSOT NUKOL	yes
Bacteria	Bacteroides Thetaiotamicron	n/a	n/a
Bacteria	Bacteroides Vulgatus	n/a	n/a
Bacteria	Clostridium Bifermentans	peptone/casein hydrolysate, yeast extract, beef extract, glucose	GC-FID FSOT NUKOL	yes
Bacteria	Clostridium Difficile	peptone/casein hydrolysate, yeast extract, beef extract, glucose	GC-FID FSOT NUKOL	yes
Bacteria	Clostridium Perfringens	peptone/casein hydrolysate, yeast extract, beef extract, glucose	GC-FID FSOT NUKOL	yes
Bacteria	Clostridium Ramosum	peptone/casein hydrolysate, yeast extract, beef extract, glucose	GC-FID FSOT NUKOL	yes
Bacteria	Clostridium Septicum	peptone/casein hydrolysate, yeast extract, beef extract, glucose	GC-FID FSOT NUKOL	yes
Bacteria	Clostridium Sp.	n/a	n/a
Bacteria	Clostridium Sporogenes	n/a	n/a
Bacteria	Enterobacter Cloacae	peptone/casein hydrolysate, yeast extract, beef extract, glucose	GC-FID FSOT NUKOL	yes
Bacteria	Eubacterium Lentum	peptone/casein hydrolysate, yeast extract, beef extract, glucose	GC-FID FSOT NUKOL	yes
Bacteria	Peptococcus Niger	peptone/casein hydrolysate, yeast extract, beef extract, glucose	GC-FID FSOT NUKOL	yes
Bacteria	Peptostreptococcus Anaerobicus	peptone/casein hydrolysate, yeast extract, beef extract, glucose	GC-FID FSOT NUKOL	yes
Bacteria	Peptostreptococcus Asaccharolyticus	peptone/casein hydrolysate, yeast extract, beef extract, glucose	GC-FID FSOT NUKOL	yes
Bacteria	Peptostreptococcus Prevotii	peptone/casein hydrolysate, yeast extract, beef extract, glucose	GC-FID FSOT NUKOL	yes
Bacteria	Porphyromonas Gingivalis FDC381	n/a	n/a
Bacteria	Porphyromonas Gingivalis W83	n/a	n/a
Bacteria	Prevotella Intermedia ATCC 25261	n/a	n/a
Bacteria	Prevotella Loescheii ATCC 15930	n/a	n/a
Bacteria	Salinispora Tropica CNB-440	seawater-based A1	GC/MS
Fungi	Boletus Variegatus	n/a	n/a
Fungi	Muscodor Albus			no
Fungi	Penicillium Spp			no
Fungi	Polysporus Sulfureus			no
Bacteria	Staphylococcus Xylosus	n/a	n/a
Bacteria	Clostridium Difficile	brain heart infusion	GCxGC-TOF-MS	yes
Fungi	Muscodor Crispans	potato dextrose agar	SPME-GC-MS
Fungi	Muscodor Albus CZ-620	n/a	Headspace sampler/GC-MS

2-methylhexanoic Acid

Mass-Spectra

Compound Details

Synonymous names

Methylhexanoic acid

CVKMFSAVYPAZTQ-UHFFFAOYSA-N

CVKMFSAVYPAZTQ-UHFFFAOYSA-

alpha-methylhexanoic acid

alpha-Methylcaproic acid

2-Methylhexanoicacid

2-Hexanecarboxylic acid

2-METHYLHEXANOIC ACID

2-Methylcaproic acid

AC1L2GQ0

.alpha.-Methylcaproic acid

2-methyl-hexanoic acid

2-methyl hexanoic acid

AC1Q2V84

KSC492M7R

Hexanoic acid, methyl-

SCHEMBL22555

M0947

CTK3J2678

SBB072714

LP065699

DTXSID9044241

CHEMBL1789229

ACMC-209k28

KB-25119

DSSTox_GSID_44241

LS-75337

Hexanoic acid, 2-methyl-

ANW-30270

AN-21048

2-Methylhexanoic acid, 99%

DSSTox_CID_24241

MFCD00002674

DSSTox_RID_80132

ACN-S004135

LMFA01020080

DB-070642

RT-000898

ST45029001

AKOS009158603

(-)-2-methylhexanoic acid

FT-0613050

FEMA No. 3191

BRN 1721227

I14-16341

2-Methylhexanoic acid, >=99%, FG

Tox21_302640

MCULE-7933263354

NCGC00256711-01

4536-23-6

EINECS 224-883-9

22160-12-9

CAS-4536-23-6

104490-70-2

MolPort-001-788-496

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

Microorganism:

Yes

IUPAC name

2-methylhexanoic acid

SMILES

CCCCC(C)C(=O)O

Inchi

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

Formula

C₇H₁₄O₂

PubChem ID

20653

Molweight

130.187

LogP

2.35

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

carboxylic acids

mVOC Specific Details

MS-Links

MS-MS Spectrum 118870

MS-MS Spectrum 118871

MS-MS Spectrum 118869

MS-MS Spectrum 50493

MS-MS Spectrum 50495

MS-MS Spectrum 50494

Microorganisms emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Fungi	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
Fungi	Tuber Melanosporum	n/a	Agricultural Centre of Castilla and LeÃƒÂ³n Community (Monasterio de la Santa Espina, Valladolid, Spain) and Navaleno (Soria, Spain).	Diaz et al., 2003

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Fungi	Tuber Aestivum	n/a	n/a
Fungi	Tuber Melanosporum	n/a	n/a

2-methylpentanoic Acid

Mass-Spectra

Compound Details

Synonymous names

Methylpropylacetic acid

OVBFMEVBMNZIBR-UHFFFAOYSA-N

alpha-Methylvaleric acid

2-METHYLVALERICACID

Kyselina 2-methylvalerova

2-Pentanecarboxylic acid

2-Methylpentanoic acid

AC1Q5RQQ

AC1Q2UJI

AC1L1OJJ

2-METHYLVALERIC ACID

2-methyl-pentanoic acid

.alpha.-Methylvaleric acid

2-methyl valeric acid

KSC203S7N

Pentanoic acid, methyl-

6829AC

NSC8406

CTK1A3976

M0610

Kyselina 2-methylvalerova [Czech]

SCHEMBL148477

ACMC-209s8o

2-Methyl-n-valeric acid

DTXSID9021633

SBB065915

CHEMBL1204680

LS-2967

OR252189

NSC 8406

NSC-8406

OR019860

OR133634

AK112842

DSSTox_CID_1633

DSSTox_GSID_21633

2-Methylvaleric acid, 98%

TRA0016584

n-C3H7CH(CH3)COOH

Pentanoic acid, 2-methyl-

ANW-40870

AN-24455

( inverted exclamation markA)-2-Methylvaleric acid

DSSTox_RID_76247

Valeric acid, 2-methyl-

MFCD00002671

LMFA01020074

AI3-26042

ST24022351

KB-173843

TR-030237

KB-173570

RTR-030237

AKOS000120958

AKOS016843863

I04-0840

W-100103

FT-0613070

WLN: QVY3 & 1

FEMA No. 2754

BRN 1720655

97-61-0

Z955123722

Tox21_200935

CAS-97-61-0

NCGC00258489-01

NCGC00248880-01

MCULE-7779384365

EINECS 202-594-9

27936-41-0

22160-39-0

2-Methylpentanoic acid, >=98%, FCC, FG

MolPort-001-791-362

4-02-00-00942 (Beilstein Handbook Reference)

Microorganism:

Yes

IUPAC name

2-methylpentanoic acid

SMILES

CCCC(C)C(=O)O

Inchi

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

Formula

C₆H₁₂O₂

PubChem ID

7341

Molweight

116.16

LogP

1.91

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

carboxylic acids

mVOC Specific Details

MS-Links

MS-MS Spectrum 91449

MS-MS Spectrum 154835

MS-MS Spectrum 154833

MS-MS Spectrum 91450

MS-MS Spectrum 154834

MS-MS Spectrum 91451

Microorganisms emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Fungi	Fistulina Hepatica			Wu et al 2005

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Fungi	Fistulina Hepatica			no

Results for: chemical Classification: carboxylic acid

(E)-4-methylpent-2-enoic Acid

Compound Details

mVOC Specific Details

4-methylpent-3-enoic Acid

Compound Details

mVOC Specific Details

4-methylhexanoic Acid

Compound Details

mVOC Specific Details

Acetic Acid

Compound Details

mVOC Specific Details

2-ethylbutanoic Acid

Compound Details

mVOC Specific Details

Phthalic Acid

Compound Details

mVOC Specific Details

10-methyldodecanoic Acid

Compound Details

mVOC Specific Details

11-methyldodecanoic Acid

Compound Details

mVOC Specific Details

12-methyltetradecanoic Acid

Compound Details

mVOC Specific Details

12-methyltridecanoic Acid

Compound Details

mVOC Specific Details

13-methyltetradecanoic Acid

Compound Details

mVOC Specific Details

14-methylhexadecanoic Acid

Compound Details

mVOC Specific Details

14-methylpentadecanoic Acid

Compound Details

mVOC Specific Details

Compound Details

mVOC Specific Details

15-methylhexadecanoic Acid

Compound Details

mVOC Specific Details

2-hydroxy-3-phenylpropanoic Acid

Compound Details

mVOC Specific Details

2-methylbutanoic Acid

Compound Details

mVOC Specific Details

2-methylpropanoic Acid

Compound Details

mVOC Specific Details

2-methylhexanoic Acid

Compound Details

mVOC Specific Details

2-methylpentanoic Acid

Compound Details

mVOC Specific Details

Results for:
chemical Classification: carboxylic acid