Basic information
- Standard SMILES
CCC(C(=O)O)c1ccccc1- InChIKey
OFJWFSNDPCAWDK-UHFFFAOYSA-N- Molecular formula
- C10H12O2
- Average molar mass
- 164.2 g/mol
- Monoisotopic mass
- 164.08372962
Overview
2-phenylbutyric acid is a monocarboxylic acid that is butyric acid substituted by a phenyl group at position 2. It has a role as a human xenobiotic metabolite. It is a member of benzenes and a monocarboxylic acid. It is functionally related to a butyric acid.
Names & identifiers
- Preferred name
- 2-Phenylbutyric Acid
- IUPAC
- 2-phenylbutanoic acid
- English name
- 2-Phenylbutyric acid
- Molecular formula
- C10H12O2
- Molecular weight
- 164.2
Names & synonyms
2-Phenylbutyric acid2-Phenylbutanoic acid90-27-7alpha-Ethylphenylacetic acidButyric acid, 2-phenyl-alpha-Phenylbutyric acidBenzeneacetic acid, alpha-ethyl-alpha-Phenyl butyric acidNSC1860NSC-1860S7S079H2C2CHEBI:86545
Show more names
PHENYLBUTYRATE SODIUMPhenobarbital Impurity 3α-Ethylbenzeneacetic acidBenzeneacetic acid, α-ethyl-AURORA KA-7220UNII:S7S079H2C2
DTXSID90861682RefChem:478145DTXCID40810569201-982-5Benzeneacetic acid, .alpha.-ethyl-2-Ethyl-2-phenylacetic AcidMFCD00002667(+/-)-2-Phenylbutyric acid
Database identifiers
- CAS
90-27-7- PubChem CID
- 7012
- DTXSID
DTXSID90861682- ChEMBL
CHEMBL1616045- ChEBI
CHEBI:86545- UNII
- S7S079H2C2
- EC Number
- 201-982-5
- Nikkaji
- J35.101F
Properties
Computed structural properties
- XLogP
- 2.3
- Topological polar surface area
- 37.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 3
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 148
Experimental & physicochemical properties
LogP2.47
Solubility417 mg/mL
Melting Point47.5 °C
Physical DescriptionSolid
Physicochemical properties
- Melting point
- 39 · 39-42 °C (lit.)
- Boiling point
- 270 · 270-272 °C (lit.)
- Density
- 0 · 0,62 g/cm3
- refractive index
- 1.515 · 1.5150
- Flash point
- 230 °F · >230 °F
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- Chloroform (Slightly), Ethyl Acetate (Slightly), Methanol (Slightly)
- form
- Solid
- pka
- 4.34 · 4.34±0.10(Predicted)
- color
- White adhering crystalline powder
- optical activity
- 3.1976 ° · 3.1976°(C=1.0039g/100ml CHCL3)
- Water Solubility
- insoluble
- BRN
- 509876 · 509876
- InChI
- 1S/C10H12O2/c1-2-9(10(11)12)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H,11,12)
- InChIKey
- OFJWFSNDPCAWDK-UHFFFAOYSA-N
- SMILES
- CCC(C(O)=O)c1ccccc1
- CAS DataBase Reference
- 90 · 90-27-7(CAS DataBase Reference)
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 7 S079H2C2 · S7S079H2C2
- NIST Chemistry Reference
- Benzeneacetic acid, «alpha»-ethyl-(90-27-7)
- EPA Substance Registry System
- Benzeneacetic acid, .alpha.-ethyl- (90-27-7)
- UNSPSC Code
- 41116107 · 41116107
- NACRES
- 24 · NA.24
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302
- Precautionary statements
- 264 · P264-P270-P301+P312-P501
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Gloves
- Hazard Codes
- Xn
- Risk Statements
- 22 · 22-20/21/22
- Safety Statements
- 22 · 22-36
- WGK Germany
- 3 · 3
- RTECS
- 5957500 · ET5957500
- TSCA
- TSCA listed
- HS Code
- 29163900 · 29163900
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 4 Oral · Acute Tox. 4 Oral
- Toxicity
- 50 orl-mus: · LD50 orl-mus: 1154 mg/kg BCFAAI 100,143,61
- REACH Registrations
- Active
Safety & regulation
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 70 reports by companies from 5 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory Information
Status: Active Update: 23-11-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/19454
Benzeneacetic acid, .alpha.-ethyl-: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- ET5957500
- hs_code
- 29163900
- Toxicity
- LD50 orl-mus: 1154 mg/kg BCFAAI 100,143,61
- risk_code
- 22-20/21/22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn
- safety_code
- 22-36
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302
- REACH Registrations
- Active
- Hazard Classifications
- Acute Tox. 4 Oral
- Precautionary statements
- P264-P270-P301+P312-P501
Chemistry & industry
Pharmacology
Cellular LocationsMembrane
Uses & manufacturing
General Manufacturing InformationBenzeneacetic acid, .alpha.-ethyl-: ACTIVE
Applications
Uses2-Phenylbutyric Acid is a metabolite of Butamirate. It exists in all living organisms, ranging from bacteria to humans. It is used as an antihyperlipidemic drug.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers50 total
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]
广州隽沐生物科技股份有限公司020-36607679; 13502246435 · [email protected]
Hebei shuoxi biotechnology co. LTD+8613081092107
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
Hebei Yanxi Chemical Co., Ltd.+86-17531190177 · [email protected]
北京安司莫森技术有限公司010-82954736 13391601435 · [email protected]
科瑞迪化学400-821-5857 021-64326257 · [email protected]
上海将来实业股份有限公司400-0066400 13621662912 · [email protected]
Syntechem Co.,Ltd[email protected]
北京华威锐科化工有限公司0757-86329057 18934348241 · [email protected]
阿法埃莎（中国）化学有限公司400-6106006 · [email protected]
太原市瑞和丰科贸有限公司+86 351 7031519 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
武汉卡诺斯科技有限公司027-83238443 15327105076 · [email protected]
上海瀚鸿科技股份有限公司021-54306202 13764082696 · [email protected]
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河北缤享新材料科技有限公司+8618633865755 · [email protected]
嘉兴市艾森化工有限公司0573-85285100 18627885956 · [email protected]
Pure Chemistry Scientific Inc.001-857-928-2050 or 1-888-588-9418 · [email protected]
上海隆盛化工有限公司58099637 13585536065 · [email protected]
武汉丰泰威远科技有限公司027-87465837 19945049750 · [email protected]
Hebei shenghao import and export trade co. LTD+8618431136903
山东西亚化学有限公司13355009207 13355009207 · [email protected]
玛雅试剂+86 (573) 82222445 (0)18006601000 452520369 · [email protected]
上海耐士化工科技有限公司400-188-0725 +86 21 34310725 13611771617
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北京世纪裕立化学有限公司010-64446226 13146983882 · [email protected]
南京诺利斯医药科技有限公司13901585132 · [email protected]
TCI AMERICA800-4238616 · [email protected]
TOKYO CHEMICAL INDUSTRY CO., LTD.03-36680489 · [email protected]
TCI Europe320-37350700 · [email protected]
上海贤鼎生物科技有限公司4009209199 · [email protected]
深圳振强药物研发有限公司0755-66853366 13670046396 · [email protected]
广州爱纯医药科技有限公司020-39119399 18927568969 · [email protected]
重庆卡兰医药有限公司023-62879767 · [email protected]
北京环宇世纪化学科技有限公司hysj_bj.com
上海将来实业股份有限公司400-0066400 13621662912 · [email protected]
上海将来实业股份有限公司021-61552785 · [email protected]
HBCChem, Inc.+1-510-219-6317 · [email protected]
Labnetwork lnc.+86-27-50766799 +86-18062016861 · [email protected]
成都零六生物科技有限公司400-1166-196 13458535857 · [email protected]
常州市卓燊医药化工材料有限公司519-519-85286950 13338194135 · [email protected]
上海御略医药科技有限公司021-60345187 13671753212 · [email protected]
江苏艾康生物医药研发有限公司025-66028182 17714375163 · [email protected]
上海孚一生物科技有限公司+86 (21) 61124340
凯试（上海）科技有限公司021-50135380 · [email protected]
Sigma-Aldrich西格玛奥德里奇(上海)贸易有限公司021-61415566 800-8193336 · [email protected]
TargetMol中国（陶术生物）021-021-33632979 15002134094 · [email protected]
Additional notes
DefinitionChEBI: 2-phenylbutyric acid is a monocarboxylic acid that is butyric acid substituted by a phenyl group at position 2. It has a role as a human xenobiotic metabolite. It is a monocarboxylic acid and a member of benzenes. It derives from a butyric acid.
Related reactions
80 records
Linked notes
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