beta-Phenylisovaleric acid

HCID 13890

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 1010-48-6
Standard SMILES: CC(C)(CC(=O)O)c1ccccc1
InChIKey: JTZZMXVIHNHASS-UHFFFAOYSA-N
Molecular formula: C11H14O2
Average molar mass: 178.23 g/mol
Monoisotopic mass: 178.09937969

Names & identifiers

Preferred name: beta-Phenylisovaleric acid
IUPAC: 3-methyl-3-phenylbutanoic acid
English name: 3-(Dichloromethyl)pyridine HCl
Molecular formula: C11H14O2
Molecular weight: 178.23

Names & synonyms

3-Methyl-3-phenylbutanoic acid1010-48-63-Phenylisopentanoic acidBenzenepropanoic acid, beta,beta-dimethyl-3-methyl-3-phenylbutyric acidbeta-Phenylisovaleric acid.beta.-Phenylisovaleric acidbeta,beta-Dimethylhydrocinnamic acidSY9Z3KBQ5RNSC 1046beta,beta-Dimethylbenzenepropanoic acidNSC 200697

Show more names

MFCD000204923-(Dichloromethyl)pyridine HClBenzenepropanoic acid, β,β-dimethyl-BETA,BETA-DIMETHYLBENZENEPROPIONIC ACID

NSC 408029BRN 2088152AI3-19952Hydrocinnamic acid, .beta.,.beta.-dimethyl-NSC-1046Benzenepropanoic acid, .beta.,.beta.-dimethyl-NSC-200697NSC-408029

Database identifiers

CAS: 1010-48-6
PubChem CID: 13890
DTXSID: DTXSID40143622
UNII: SY9Z3KBQ5R
EC Number: 696-413-4
Nikkaji: J59.904B

Properties

Computed structural properties

XLogP: 2.6
Topological polar surface area: 37.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 3
Heavy atoms: 13
Formal charge: 0
Complexity: 179

Physicochemical properties

Melting point: 60 °C · 60°C
Boiling point: 270.46 °C · 270.46°C (rough estimate)
Density: 1.0292 · 1.0292 (rough estimate)
refractive index: 1.5182 · 1.5182 (estimate)
storage temp.: 2 · 2-8°C
pka: 4.69 · 4.69±0.10(Predicted)
Appearance: White to off-white Solid
FDA UNII: 9 Z3KBQ5R · SY9Z3KBQ5R
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 319 · H319-H315-H335
Precautionary statements: 264 · P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362
HS Code: 2916399090 · 2916399090
Toxicity: 50 · mouse,LD50,unreported,1550mg/kg (1550mg/kg),Farmaco, Edizione Scientifica. Vol. 16, Pg. 23, 1961.

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (50%)

Safety data

hs_code: 2916399090
Toxicity: mouse,LD50,unreported,1550mg/kg (1550mg/kg),Farmaco, Edizione Scientifica. Vol. 16, Pg. 23, 1961.
Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H319-H315-H335
Precautionary statements: P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362