2-Benzylbutanoic acid

HCID 21881

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Basic information

CAS: 5669-16-9
Standard SMILES: CCC(Cc1ccccc1)C(=O)O
InChIKey: CYVVFWBKWGJMNQ-UHFFFAOYSA-N
Molecular formula: C11H14O2
Average molar mass: 178.23 g/mol
Monoisotopic mass: 178.09937969

Names & identifiers

Preferred name: 2-Benzylbutanoic acid
IUPAC: 2-benzylbutanoic acid
English name: Benzylbutanoic aid
Molecular formula: C11H14O2
Molecular weight: 178.23

Names & synonyms

2-Benzylbutanoic acidDTXSID00972137RefChem:465684DTXCID901399619826-506-95669-16-9Benzylbutanoic aidalpha-Ethyl-hydrocinnamic acid2-Benzylbutyric acidBenzenepropanoic acid, alpha-ethyl-2-benzylbutanoicacidHYDROCINNAMIC ACID, alpha-ETHYL-

Show more names

2-Ethyl-3-phenylpropionic acidBenzenepropanoic acid, α-ethyl-alpha-Ethyldihydrocinnamic acidalpha-Ethylbenzenepropanoic acid

2-benzyl butanoic acidphenylmethylbutanoic acid2-Benzylbutanoic acid #SCHEMBL491524SCHEMBL6722161SCHEMBL27399826.alpha.-Ethyl-hydrocinnamic acidFAA66916

Database identifiers

CAS: 5669-16-9
PubChem CID: 21881
DTXSID: DTXSID00972137
EC Number: 826-506-9
Nikkaji: J59.905K

Properties

Computed structural properties

XLogP: 2.6
Topological polar surface area: 37.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 4
Heavy atoms: 13
Formal charge: 0
Complexity: 159

Physicochemical properties

Melting point: 90 ℃ · 90℃ (hexane )
Boiling point: 168 °C · 168 °C(Press: 14 Torr)
Density: 1.068 · 1.068±0.06 g/cm3(Predicted)
pka: 4.69 · 4.69±0.10(Predicted)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 319 · H319-H335-H315
Precautionary statements: 264 · P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

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

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H319-H335-H315
Precautionary statements: P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P