hexyl 4-hydroxy-3-methoxybenzoate

• ChemBase ID: 137235
• Molecular Formular: C14H20O4
• Molecular Mass: 252.3062
• Monoisotopic Mass: 252.13615912
• SMILES: CCCCCCOC(=O)c1ccc(c(c1)OC)O
• Canonical SMILES: CCCCCCOC(=O)c1ccc(c(c1)OC)O
• InChI: InChI=1S/C14H20O4/c1-3-4-5-6-9-18-14(16)11-7-8-12(15)13(10-11)17-2/h7-8,10,15H,3-6,9H2,1-2H3
• InChIKey: XMZOLZUIEQZXOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hexyl 4-hydroxy-3-methoxybenzoate
• IUPAC Traditional name: hexyl 4-hydroxy-3-methoxybenzoate
• Synonyms: Hexyl 4-hydroxy-3-methoxybenzoate; Hexyl vanillate; 4-羟基-3-甲氧基苯甲酸己酯; 香兰酸己酯

Database IDs

• CAS Number: 84375-71-3
• MDL Number: MFCD00012039
• PubChem SID: 162231500
• PubChem CID: 128609

CALCULATED PROPERTIES

• Acid pKa: 8.993928
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.7283843
• LogD (pH = 7.4): 3.717683
• Log P: 3.7285225
• Molar Refractivity: 69.603 cm^3
• Polarizability: 27.084997 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 113 °C; 235.4 °F
• Density: 1.083 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.522(lit.)

Safety Information

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

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C14H20O4