heptyl 4-hydroxybenzoate

• ChemBase ID: 108491
• Molecular Formular: C14H20O3
• Molecular Mass: 236.3068
• Monoisotopic Mass: 236.1412445
• SMILES: CCCCCCCOC(=O)c1ccc(O)cc1
• Canonical SMILES: CCCCCCCOC(=O)c1ccc(cc1)O
• InChI: InChI=1S/C14H20O3/c1-2-3-4-5-6-11-17-14(16)12-7-9-13(15)10-8-12/h7-10,15H,2-6,11H2,1H3
• InChIKey: ZTJORNVITHUQJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: heptyl 4-hydroxybenzoate
• IUPAC Traditional name: heptylparaben
• Synonyms: HEPTYL p-HYDROXYBENZOATE; Heptyl p-hydroxybenzoate; Heptyl paraben; Heptylparaben; Nipaheptyl; n-Heptyl 4-hydroxybenzoate; n-Heptyl p-hydroxybenzoate; Heptyl para-hydroxybenzoate; E209; Heptylparaben; 4-Hydroxybenzoic acid n-heptyl ester; n-Heptyl 4-hydroxybenzoate; 正庚基对羟基苯甲酸酯

Database IDs

• CAS Number: 1085-12-7
• EC Number: 214-115-0
• MDL Number: MFCD00016481
• PubChem SID: 162095489
• PubChem CID: 14138
• Chemspider ID: 13515
• Unique Ingredient Identifier: K2CIJ448IX
• Wikipedia Title: Heptylparaben

CALCULATED PROPERTIES

• Acid pKa: 8.500022
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.3303313
• LogD (pH = 7.4): 4.2978034
• Log P: 4.3307624
• Molar Refractivity: 67.7408 cm^3
• Polarizability: 26.397745 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 43°C; 46-49°C

Safety Information

• RTECS: DH2202000
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 是
• 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%

DETAILS

MP Biomedicals - 05207557

MP Biomedicals Rare Chemical collection