octyl 4-hydroxybenzoate

• ChemBase ID: 295376
• Molecular Formular: C15H22O3
• Molecular Mass: 250.33338
• Monoisotopic Mass: 250.15689456
• SMILES: CCCCCCCCOC(=O)c1ccc(cc1)O
• Canonical SMILES: CCCCCCCCOC(=O)c1ccc(cc1)O
• InChI: InChI=1S/C15H22O3/c1-2-3-4-5-6-7-12-18-15(17)13-8-10-14(16)11-9-13/h8-11,16H,2-7,12H2,1H3
• InChIKey: RIKCMEDSBFQFAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: octyl 4-hydroxybenzoate
• IUPAC Traditional name: octyl 4-hydroxybenzoate
• Synonyms: n-Octyl 4-hydroxybenzoate; 4-Hydroxybenzoic acid n-octyl ester; Octylparaben; 对羟基苯甲酸正辛酯

Database IDs

• CAS Number: 1219-38-1
• EC Number: 214-943-2
• MDL Number: MFCD00016482
• PubChem SID: 180680907
• PubChem CID: 14642

CALCULATED PROPERTIES

• Acid pKa: 8.500022
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.7749
• LogD (pH = 7.4): 4.742372
• Log P: 4.775331
• Molar Refractivity: 72.3418 cm^3
• Polarizability: 28.23955 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 50-53°C

Safety Information

• RTECS: DH2529050
• 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%