3-(3,5-Ditert-butyl-4-hydroxyphenyl)prop-2-enoic acid

HCID 99819

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Basic information

CAS: 22014-01-3
Standard SMILES: CC(C)(C)c1cc(C=CC(=O)O)cc(C(C)(C)C)c1O
InChIKey: CTYWXRDQWMRIIM-UHFFFAOYSA-N
Molecular formula: C17H24O3
Average molar mass: 276.4 g/mol
Monoisotopic mass: 276.17254463

Names & identifiers

Preferred name: 3-(3,5-Ditert-butyl-4-hydroxyphenyl)prop-2-enoic acid
IUPAC: 3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoic acid
English name: 3,5-Di-tert-butyl-4-hydroxycinnamic acid
Molecular formula: C17H24O3
Molecular weight: 276.37

Names & synonyms

3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoic acidCBDivE_006353SCHEMBL225772CTYWXRDQWMRIIM-UHFFFAOYSA-NDTXSID901364335NSC 2262663,5-di-tert.-butyl-4-hydroxycinnamic acidDB-0457633,5-bis(1,1-dimethylethyl)-4-hydroxycinnamic acid3-(3,5-di-t-butyl-4-hydroxyphenyl)prop-2-enoic acid3-[3,5-Bis(1,1-dimethylethyl)-4-hydroxyphenyl]-2-propenoic acidAKOS B004234

Show more names

TIMTEC-BB SBB001103RARECHEM AL BK 01983,5-DI-T-BUTYL-4-HYDROXYCINNAMIC ACID3,5-Di-tert-butyl-4-hydroxycinnamic acid3,5-Di-tert-butyl-4-hydroxycinnamic acid-98%3-(3,5-Di-tert-butyl-4-hydroxyphenyl)acrylic acid3,5-DI-TERT-BUTYL-4-HYDROXYCINNAMIC ACID USP/EP/BP3-[3,5-Bis(tert-butyl)-4-hydroxyphenyl]acrylic acid

Database identifiers

CAS: 22014-01-3
PubChem CID: 99819
DTXSID: DTXSID901364335

Properties

Computed structural properties

XLogP: 4.9
Topological polar surface area: 57.5 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 3
Rotatable bonds: 4
Heavy atoms: 20
Formal charge: 0
Complexity: 347

Physicochemical properties

Melting point: 193 · 193-196°C
Boiling point: 375 ℃ · 375℃
Density: 1.076 · 1.076
Flash point: 195 ℃ · 195℃
storage temp.: 2 · 2-8°C
solubility: Chloroform (Slightly), Methanol (Slightly)
form: Solid
pka: 4.71 · 4.71±0.10(Predicted)
color: Light Yellow
Water Solubility: Soluble in water.
BRN: 3144594 · 3144594
CAS DataBase Reference: 22014 · 22014-01-3(CAS DataBase Reference)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-37