(2E)-3-(3,5-di-tert-butyl-4-hydroxyphenyl)prop-2-enoic acid

• ChemBase ID: 295164
• Molecular Formular: C17H24O3
• Molecular Mass: 276.37066
• Monoisotopic Mass: 276.17254463
• SMILES: CC(C)(C)c1cc(cc(c1O)C(C)(C)C)/C=C/C(=O)O
• Canonical SMILES: OC(=O)/C=C/c1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C
• InChI: InChI=1S/C17H24O3/c1-16(2,3)12-9-11(7-8-14(18)19)10-13(15(12)20)17(4,5)6/h7-10,20H,1-6H3,(H,18,19)/b8-7+
• InChIKey: CTYWXRDQWMRIIM-BQYQJAHWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(3,5-di-tert-butyl-4-hydroxyphenyl)prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-(3,5-di-tert-butyl-4-hydroxyphenyl)prop-2-enoic acid
• Synonyms: 3,5-Di-tert-butyl-4-hydroxycinnamic acid, predominantly trans; 3,5-二叔丁基-4-羟基肉桂酸

Database IDs

• CAS Number: 22014-01-3
• EC Number: 000-000-0
• MDL Number: MFCD00017291
• Beilstein Number: 3144594
• PubChem SID: 180680695
• PubChem CID: 689095

CALCULATED PROPERTIES

• Acid pKa: 4.6405168
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.007856
• LogD (pH = 7.4): 2.2303338
• Log P: 4.9226336
• Molar Refractivity: 82.3726 cm^3
• Polarizability: 31.370514 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ca 195°C dec.

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%