2-Phenylbutyric Acid
Completing data — refresh the page later to see the latest
Basic information
- CAS
90-27-7- 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 propertiesFilling in
- 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)
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
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
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
Related reactions
80 records
Compound notes
Loading…