4,4-bis(4-hydroxyphenyl)pentanoic acid

• ChemBase ID: 106754
• Molecular Formular: C17H18O4
• Molecular Mass: 286.32242
• Monoisotopic Mass: 286.12050906
• SMILES: CC(CCC(=O)O)(c1ccc(O)cc1)c1ccc(O)cc1
• Canonical SMILES: OC(=O)CCC(c1ccc(cc1)O)(c1ccc(cc1)O)C
• InChI: InChI=1S/C17H18O4/c1-17(11-10-16(20)21,12-2-6-14(18)7-3-12)13-4-8-15(19)9-5-13/h2-9,18-19H,10-11H2,1H3,(H,20,21)
• InChIKey: VKOUCJUTMGHNOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4-bis(4-hydroxyphenyl)pentanoic acid
• IUPAC Traditional name: diphenolic acid
• Synonyms: 4,4-bis(p-HYDROXYPHENYL)PENTANOIC ACID; Diphenolic acid; 4,4-Bis(4-hydroxyphenyl)valeric acid; 4,4-Bis(4-hydroxyphenyl)pentanoic acid; 双酚酸; 4,4-双(4-羟苯基)戊酸; 4,4-二(4-羟基苯基)戊酸

Database IDs

• CAS Number: 126-00-1
• EC Number: 204-763-2
• MDL Number: MFCD00002800
• Beilstein Number: 1886361
• Merck Index: 143312
• PubChem SID: 24891702; 162087320
• PubChem CID: 67174

CALCULATED PROPERTIES

• Acid pKa: 4.2153664
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.3096344
• LogD (pH = 7.4): 0.5840053
• Log P: 3.613871
• Molar Refractivity: 90.1425 cm^3
• Polarizability: 30.843853 Å^3
• Polar Surface Area: 77.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 167-170 °C(lit.); 168-174 °C; 171-175°C
• Flash Point: 208°C(406°F)
• Density: 1.30

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36; 36/37/38
• Safety Statements: 26; 26-37/39
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335; H319
• GHS Precautionary statements: P261-P305 + P351 + P338; P280-P264-P305+P351+P338-P337+P313
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥95% (T); 95%; 97%
• Grade: technical
• Linear Formula: CH3C(C6H4OH)2CH2CH2CO2H

DETAILS

MP Biomedicals - 05201316

MP Biomedicals Rare Chemical collection

Sigma Aldrich - B47707

Packaging
1 kg in poly bottle
250 g in poly bottle