Results for:
chemical Classification: carboxylic compounds

2-phenylacetic Acid

Mass-Spectra

Compound Details

Synonymous names
PHENYLACETIC ACID
2-Phenylacetic acid
Benzeneacetic acid
103-82-2
Phenylethanoic acid
alpha-Toluic acid
Acetic acid, phenyl-
Benzenacetic acid
phenylacetate
Benzylformic acid
Phenyllacetic acid
Benzylcarboxylic acid
Kyselina fenyloctova
Phenylacetic acid (natural)
omega-Phenylacetic acid
FEMA No. 2878
PHENYL ACETIC ACID
.alpha.-Toluic acid
Kyselina fenyloctova [Czech]
NSC 125718
CHEBI:30745
BRN 1099647
HSDB 5010
.omega.-Phenylacetic acid
AI3-08920
EINECS 203-148-6
UNII-ER5I1W795A
ER5I1W795A
DTXSID2021656
PHENYL-ACETIC ACID
NSC-125718
CHEMBL1044
DTXCID201656
EC 203-148-6
4-09-00-01614 (Beilstein Handbook Reference)
Benzeneacetate
MFCD00004313
NSC125718
2-phenylethanoate
NCGC00159477-02
51146-16-8
ASTUGENAL COMPONENT PHENYLACETIC ACID
17303-65-0
ANTINEOPLASTON AS 2-1 COMPONENT PHENYLACETIC ACID
ANTINEOPLASTON AS2-1 COMPONENT PHENYLACETIC ACID
1173020-54-6
CAS-103-82-2
TROPICAMIDE IMPURITY D (EP IMPURITY)
TROPICAMIDE IMPURITY D [EP IMPURITY]
BENZYLPENICILLIN SODIUM IMPURITY B (EP IMPURITY)
BENZYLPENICILLIN SODIUM IMPURITY B [EP IMPURITY]
BENZYLPENICILLIN POTASSIUM IMPURITY B (EP IMPURITY)
BENZYLPENICILLIN POTASSIUM IMPURITY B [EP IMPURITY]
PROCAINE BENZYLPENICILLIN IMPURITY E (EP IMPURITY)
PROCAINE BENZYLPENICILLIN IMPURITY E [EP IMPURITY]
Phenylacetic
Phenylethanoate
Phenylessigsaure
w-Phenylacetate
alpha-Toluate
phenylactic acid
a-Toluate
a-Toluic acid
Benzeneacetiic acid
omega-Phenylacetate
organic white solid
w-Phenylacetic acid
Phenylacetate, XIX
2-phenyl-acetic acid
Phenylacetic acid, 99%
bmse000220
Epitope ID:116202
SCHEMBL1459
PHENYLACETIC ACID [MI]
PHENYLACETIC ACID [FCC]
PHENYLACETIC ACID [FHFI]
PHENYLACETIC ACID [HSDB]
BDBM16419
Phenylacetic acid_GurudeebanSatyavani
Tox21_113042
Tox21_200533
NSC139637
Phenylacetic acid, natural, >=99%
STK297835
Phenylacetic acid, analytical standard
AKOS000291351
Tox21_113042_1
DB09269
DL-0063
MCULE-6701370784
NSC-139637
Phenylacetic acid, >=99%, FCC, FG
NCGC00159477-03
NCGC00159477-05
NCGC00258087-01
BP-11383
NCI60_000596
NCI60_002571
Phenylacetic acid, natural, >=99%, FG
DB-003759
DB-055176
NS00115879
Phenylacetic acid, plant cell culture tested
C07086
Q410842
8727557E-AA75-49E9-8E5A-7A2412D71888
BENZYLPENICILLIN (BENZATHINE) TETRAHYDRATE IMPURITY B { EP IMPURITY]
InChI=1/C8H8O2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10
Tropicamide impurity D (Phenylacetic acid - Drug Precursor), European Pharmacopoeia (EP) Reference Standard
Microorganism:

Yes

IUPAC name2-phenylacetic acid
SMILESC1=CC=C(C=C1)CC(=O)O
InchiInChI=1S/C8H8O2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)
FormulaC8H8O2
PubChem ID999
Molweight136.15
LogP1.4
Atoms10
Bonds2
H-bond Acceptor2
H-bond Donor1
Chemical Classificationbenzenoids acids carboxylic compounds aromatic compounds
CHEBI-ID30745
Supernatural-IDSN0413411

mVOC Specific Details

Boiling Point
DegreeReference
265.5 NA peer reviewed
Volatilization
A pKa of 4.31(1) indicates phenylacetic acid will exist almost entirely in the anion form at pH values of 5 to 9(2) and therefore volatilization from water surfaces is not expected to be an important fate process. Phenylacetic acid is not expected to volatilize from dry soil surfaces(SRC) based upon its vapor pressure(3).
Literature: (1) Dean JA; Lange's Handbook of Chemistry 13th ed NY, NY: McGraw-Hill, Inc p. 5-53 (1985) (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) Perry RH, Green D; Perry's Chemical Engineer's Handbook 6th ed NY, NY: McGraw-Hill, Inc p. 3-59 (1984)
Soil Adsorption
Koc values of 31, 26, and 28 were experimentally determined for phenylacetic acid in three specific soils: a Podzol (pH = 2.8, sand = 89.2%, silt = 8.2%, and clay = 2.6%), an alfisol (pH = 6.7, sand = 69.7%, silt = 14.4%, and clay = 15.9%) and sediment from Lake Constance (pH = 7.1, sand = 5.5%, silt = 58.8%, and clay = 35.7%), respectively(1). According to a recommended classification scheme(2), these Koc values suggest that phenylacetic acid is expected to have very high mobility in soil(SRC). The pKa of phenylacetic acid is 4.31(3), indicating that this compound will primarily exist in anion form in the environment and anions generally do not adsorb more strongly to soils containing organic carbon and clay than their neutral counterparts(4).
Literature: (1) von Oepen B et al; Chemosphere 22: 285-304 (1991) (2) Swann RL et al; Res Rev 85: 23 (1983) (3) Dean JA; Lange's Handbook of Chemistry 13th ed NY, NY: McGraw-Hill, Inc p. 5-53 (1985) (4) 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
PressureReference
3.8X10-3 mm Hg at 25 deg C (extrapolated)Perry RH, Green D; Perry's Chemical Engineer's Handbook 6th ed New York, NY: McGraw-Hill, Inc p. 3-59 (1984)
MS-Links
1D-NMR-Links
Massbank-Links

Species emitting the compound
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaEnterococcus FaecalisTYESIFT-MSno
ProkaryotaEscherichia ColiTYESIFT-MSno
ProkaryotaProteus MirabilisTYESIFT-MSno
ProkaryotaStaphylococcus AureusTYESIFT-MSno
ProkaryotaStreptococcus PyogenesTYESIFT-MSno
EukaryotaPolyporus Sulfureusno
ProkaryotaStaphylococcus Xylosusn/an/ano
ProkaryotaPseudomonas Putidan/an/ano
ProkaryotaAzoarcus Evansiin/an/ano
EukaryotaZygosaccharomyces RouxiiYPD mediumGC-MSno


Heptanoic Acid

Mass-Spectra

Compound Details

Synonymous names
HEPTANOIC ACID
111-14-8
Enanthic acid
n-Heptanoic acid
Oenanthic acid
Enanthylic acid
Heptoic acid
n-Heptylic acid
n-Heptoic acid
Heptylic acid
Oenanthylic acid
1-Hexanecarboxylic acid
Hexacid C-7
FEMA No. 3348
Heptanoic acid (natural)
NSC 2192
CCRIS 6042
enanthoic acid
Hepthlic acid
HSDB 5546
UNII-THE3YNP39D
THE3YNP39D
EINECS 203-838-7
MFCD00004426
Technetium Medronate
BRN 1744723
DTXSID2021600
CHEBI:45571
AI3-02073
Artec ultra conditioning teat dip
HEPTANOIC AICD-
NSC-2192
DTXCID301600
NSC2192
EC 203-838-7
4-02-00-00958 (Beilstein Handbook Reference)
C7:0
sec-Heptanoic acid
101488-09-9
ENANTHIC ACID (USP-RS)
ENANTHIC ACID [USP-RS]
HEPTANOIC-2,2-D2 ACID
CAS-111-14-8
SHV
TESTOSTERONE ENANTATE IMPURITY A (EP IMPURITY)
TESTOSTERONE ENANTATE IMPURITY A [EP IMPURITY]
Heptansaeure
Oenanthsaeure
Cynergy
Hexacid
heptanoic-acid
Artec
WinterCare
Cynergy Barrier
Winter Dip
1-heptanoic acid
Chem-Star Recover
Acid C7 heptanoic
DKL
Heptanoic Acid Anion
Heptanoic--d7 Acid
hexane carboxylic acid
Chem-Star Code Green
Heptanoic acid, 96%
hexane-1-carboxylic acid
Chem-Star Barrier 710
Heptanoic acid, >=97%
SCHEMBL3564
WLN: QV6
5-HEXACID C-7
HEPTANOIC ACID [MI]
NCIOpen2_005395
Heptanoic acid, 97%, FG
Heptanoic acid, natural, FG
MLS002415755
CH3-(CH2)5-COOH
HEPTANOIC ACID [FHFI]
HEPTANOIC ACID [HSDB]
CHEMBL320358
HMS2267D15
Heptanoic acid, analytical standard
AMY41347
Tox21_201830
Tox21_300342
FA 7:0
Heptanoic acid, >=98.0% (GC)
Heptanoic acid, >=99.0% (GC)
LMFA01010007
STL481898
AKOS000119950
DB02938
HEPTANOIC ACID (ENANTIC ACID)
MCULE-1489137568
NCGC00091189-01
NCGC00091189-02
NCGC00091189-03
NCGC00254267-01
NCGC00259379-01
SMR001261667
H0030
NS00010236
EN300-19601
C17714
Q297592
Q-201191
E3F2CC4A-F2B5-4353-8922-355FA750FEAC
F0001-0233
Z104474412
Enanthic Acid, United States Pharmacopeia (USP) Reference Standard
InChI=1/C7H14O2/c1-2-3-4-5-6-7(8)9/h2-6H2,1H3,(H,8,9
Microorganism:

Yes

IUPAC nameheptanoic acid
SMILESCCCCCCC(=O)O
InchiInChI=1S/C7H14O2/c1-2-3-4-5-6-7(8)9/h2-6H2,1H3,(H,8,9)
FormulaC7H14O2
PubChem ID8094
Molweight130.18
LogP2.5
Atoms9
Bonds5
H-bond Acceptor2
H-bond Donor1
Chemical Classificationacids carboxylic compounds organic acids
CHEBI-ID45571
Supernatural-IDSN0230635

mVOC Specific Details

Boiling Point
DegreeReference
222.2 °C peer reviewed
Volatilization
A pKa of 4.8(1) indicates heptanoic 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). Heptanoic acid is not expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 1.07X10-2 mm Hg(3).
Literature: (1) Serjeant EP, Dempsey B; Ionisation Constants of Organic Acids in Aqueous Solution IUPAC Chemical Data Series No.23 NY, NY: Pergamon Press. p. 287 (1979) (2) Doucette WJ; pp. 141-188 in Handbook of Property Estimation Methods for Chemicals. Boethling RS, Mackay D, eds. Boca Raton, FL: Lewis Publ (2000) (3) Daubert TE, Danner RP; Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, DC: Taylor and Francis (1989)
Soil Adsorption
The Koc of undissociated heptanoic acid is estimated as 490(SRC), using a log Kow of 2.42(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that undissociated heptanoic acid is expected to have moderate mobility in soil. The pKa of heptanoic acid is 4.8(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) Serjeant EP, Dempsey B; Ionisation Constants of Organic Acids in Aqueous Solution IUPAC Chemical Data Series No.23 NY, NY: Pergamon Press. p. 287 (1979) (5) Doucette WJ; pp. 141-188 in Handbook of Property Estimation Methods for Chemicals. Boethling RS, Mackay D, eds. Boca Raton, FL: Lewis Publ (2000)
Vapor Pressure
PressureReference
1.07X10-2 mm Hg at 25 deg CDaubert, T.E., R.P. Danner. Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, D.C.: Taylor and Francis, 1989.
MS-Links
1D-NMR-Links
Massbank-Links

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
EukaryotaSaccharomyces CerevisiaeNATejero Rioseras et al. 2017
ProkaryotaLactobacillus Casein/aNATracey and Britz 1989
ProkaryotaLactobacillus Plantarumn/aNATracey and Britz 1989
ProkaryotaPediococcus Damnosusn/aNATracey and Britz 1989
ProkaryotaLeuconostoc Cremorisn/aNATracey and Britz 1989
ProkaryotaLeuconostoc Dextranicumn/aNATracey and Britz 1989
ProkaryotaLactococcus Lactisn/aNATracey and Britz 1989
ProkaryotaLeuconostoc Mesenteroidesn/aNATracey and Britz 1989
ProkaryotaLeuconostoc Paramesenteroidesn/aNATracey and Britz 1989
ProkaryotaOenococcus Oenin/aNATracey and Britz 1989
ProkaryotaBacteroides Fragilisclinical exudatesJulak et al. 2003
ProkaryotaBacteroides Pyogenesclinical exudatesJulak et al. 2003
ProkaryotaClostridium Bifermentansclinical exudatesJulak et al. 2003
ProkaryotaClostridium Difficileclinical exudatesJulak et al. 2003
ProkaryotaClostridium Perfringensclinical exudatesJulak et al. 2003
ProkaryotaClostridium Ramosumclinical exudatesJulak et al. 2003
ProkaryotaClostridium Septicumclinical exudatesJulak et al. 2003
ProkaryotaClostridium Sporogenesclinical exudatesJulak et al. 2003
ProkaryotaBacillus Pumiluspromotion of performance of Chlorella sorokiniana ShihNAAmavizca et al. 2017
ProkaryotaLentilactobacillus BuchneriNANASquara et al. 2022
ProkaryotaLacticaseibacillus ParacaseiNANASquara et al. 2022
EukaryotaSaccharomyces CerevisiaeNANAGe et al. 2021
ProkaryotaLactobacillus PlantarumNANAZhang et al. 2022
Lactobacillus PlantarumZhang et al. 2023
Saccharomyces CerevisiaePeng et al. 2023
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
EukaryotaSaccharomyces Cerevisiaeyeast nitrogen base, 2% glucoseSESI-HRMSno
ProkaryotaLactobacillus Casein/an/ano
ProkaryotaLactobacillus Plantarumn/an/ano
ProkaryotaPediococcus Damnosusn/an/ano
ProkaryotaLeuconostoc Cremorisn/an/ano
ProkaryotaLeuconostoc Dextranicumn/an/ano
ProkaryotaLactococcus Lactisn/an/ano
ProkaryotaLeuconostoc Mesenteroidesn/an/ano
ProkaryotaLeuconostoc Paramesenteroidesn/an/ano
ProkaryotaOenococcus Oenin/an/ano
ProkaryotaBacteroides Fragilispeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
ProkaryotaBacteroides Pyogenespeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
ProkaryotaClostridium Bifermentanspeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
ProkaryotaClostridium Difficilepeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
ProkaryotaClostridium Perfringenspeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
ProkaryotaClostridium Ramosumpeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
ProkaryotaClostridium Septicumpeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
ProkaryotaClostridium Sporogenespeptone/casein hydrolysate, yeast extract, beef extract, glucoseGC-FID FSOT NUKOLyes
ProkaryotaBacillus PumilusTSASPME-GCno
ProkaryotaLentilactobacillus Buchnerimaize silageHS-SPME coupled with GC-TOF MSno
ProkaryotaLacticaseibacillus Paracaseimaize silageHS-SPME coupled with GC-TOF MSno
EukaryotaSaccharomyces Cerevisiaegrape juiceLC-15C HPLCno
ProkaryotaLactobacillus Plantarumchickpea milkUHPLC/MSno
Lactobacillus PlantarumHabanero pepperGC–IMSno
Saccharomyces Cerevisiaesea buckthorn juiceHS-SPME-GC–MS/UHPLC–MSno


Acetic Acid;nonane-1,3-diol

Compound Details

Synonymous names
1,3-Nonanediol, 1-acetate
SCHEMBL1171378
DB-311483
Microorganism:

Yes

IUPAC nameacetic acid;nonane-1,3-diol
SMILESCCCCCCC(CCO)O.CC(=O)O
InchiInChI=1S/C9H20O2.C2H4O2/c1-2-3-4-5-6-9(11)7-8-10;1-2(3)4/h9-11H,2-8H2,1H3;1H3,(H,3,4)
FormulaC11H24O4
PubChem ID53445261
Molweight220.31
LogP0
Atoms15
Bonds7
H-bond Acceptor4
H-bond Donor3
Chemical Classificationalcohols carboxylic compounds organic acids

mVOC Specific Details


Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
Lactobacillus PlantarumMa et al. 2023
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
Lactobacillus Plantarumtuna cooking liquidHS-SPME-GC/MSno