2,2-Dimethyl-3-phenylpropanoic acid

HCID 21880

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Basic information

CAS: 5669-14-7
Standard SMILES: CC(C)(Cc1ccccc1)C(=O)O
InChIKey: BQHWATVEWGHHHF-UHFFFAOYSA-N
Molecular formula: C11H14O2
Average molar mass: 178.23 g/mol
Monoisotopic mass: 178.09937969

Names & identifiers

Preferred name: 2,2-Dimethyl-3-phenylpropanoic acid
IUPAC: 2,2-dimethyl-3-phenylpropanoic acid
English name: 2,2-DIMETHYL-3-PHENYLPROPANOIC ACID
Molecular formula: C11H14O2
Molecular weight: 178.23

Names & synonyms

2,2-dimethyl-3-phenylpropanoic acidRefChem:441352869-285-45669-14-7Benzyldimethylacetic acidMFCD017221472,2-Dimethyl-3-phenylpropionic acidalpha,alpha-Dimethylhydrocinnamic acidBenzenepropanoic acid, alpha,alpha-dimethyl-CCG-357597CS-W001040SY045932

Show more names

α,α-Dimethylhydrocinnamic acid2-Benzyl-2-methylpropanoic acida, a-DiMethyl-benzenepropanoic acidBenzenepropanoic acid, α,α-dimethyl-2,2-dimethyl-3-phenyl-propionic acid

.beta.,.beta.-dimethylbenzenepropionic acidEN300-80388F2147-6114BRN 1943807alpha,alpha-Dimethylbenzenepropanoic acid2,2-dimethyl-3-phenylpropanoicacidAM807268HYDROCINNAMIC ACID, alpha,alpha-DIMETHYL-

Database identifiers

CAS: 5669-14-7
PubChem CID: 21880
DTXSID: DTXSID90205249
EC Number: 869-285-4
Nikkaji: J59.902F

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: 59 · 59-60 °C(Solv: ligroine (8032-32-4))
Boiling point: 200 °C · 200 °C(Press: 1.5 Torr)
Density: 1.07 · 1.070±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
pka: 4.73 · 4.73±0.11(Predicted)
Appearance: White to off-white Solid
EWG's Food Scores: 1 · 1
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H302-H335-H319
Precautionary statements: 264 · P264-P270-P301+P312-P330-P501-P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): 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)

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

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H315-H302-H335-H319
Precautionary statements: P264-P270-P301+P312-P330-P501-P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P