hexyl benzoate

• ChemBase ID: 149345
• Molecular Formular: C13H18O2
• Molecular Mass: 206.28082
• Monoisotopic Mass: 206.13067982
• SMILES: CCCCCCOC(=O)c1ccccc1
• Canonical SMILES: CCCCCCOC(=O)c1ccccc1
• InChI: InChI=1S/C13H18O2/c1-2-3-4-8-11-15-13(14)12-9-6-5-7-10-12/h5-7,9-10H,2-4,8,11H2,1H3
• InChIKey: UUGLJVMIFJNVFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hexyl benzoate
• IUPAC Traditional name: benzoic acid, hexyl ester
• Synonyms: Hexyl benzoate; Benzoic acid n-hexyl ester; n-Hexyl benzoate; 苯甲酸正己酯

Database IDs

• CAS Number: 6789-88-4
• EC Number: 229-856-5
• MDL Number: MFCD00051714
• Beilstein Number: 2048117
• PubChem SID: 162243512; 24901844
• PubChem CID: 23235
• FEMA ID: 3691
• Council of Europe Number: 645
• Flavis Number: 9.768

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.1897593
• LogD (pH = 7.4): 4.1897593
• Log P: 4.1897593
• Molar Refractivity: 61.1589 cm^3
• Polarizability: 23.959555 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 272 °C(lit.); 272°C
• Flash Point: >113 °C; >235.4 °F; 148°C(298°F)
• Density: 0.98 g/mL at 25 °C(lit.); 0.980
• Refractive Index: 1.4930; n20/D 1.493(lit.)
• Organoleptic: balsam; green; woody

Safety Information

• RTECS: DH1490000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 36/38
• Safety Statements: 23-26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315; H315-H319
• GHS Precautionary statements: P280-P305+P351+P338-P302+P352-P321-P362-P332+P313
• Personal Protective Equipment: Eyeshields, Gloves

Pharmacology Properties

• Allergens: no known allergens, no known allergens

Product Information

• Purity: ≥98%; 98+%
• Grade: Halal; Kosher; NI
• Linear Formula: C6H5CO2(CH2)5CH3

DETAILS

Sigma Aldrich - W369101

Packaging
1 kg in glass bottle
1 sample in glass bottle
5, 10 kg in poly drum