butyl benzoate

• ChemBase ID: 146815
• Molecular Formular: C11H14O2
• Molecular Mass: 178.22766
• Monoisotopic Mass: 178.09937969
• SMILES: CCCCOC(=O)c1ccccc1
• Canonical SMILES: CCCCOC(=O)c1ccccc1
• InChI: InChI=1S/C11H14O2/c1-2-3-9-13-11(12)10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3
• InChIKey: XSIFPSYPOVKYCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: butyl benzoate
• IUPAC Traditional name: butyl benzoate
• Synonyms: Butyl benzoate; Benzoic acid n-butyl ester; n-Butyl benzoate; butyl benzoate; 苯甲酸丁酯

Database IDs

• CAS Number: 136-60-7
• EC Number: 205-252-7
• MDL Number: MFCD00009439
• Beilstein Number: 1867073
• Merck Index: 141552
• PubChem SID: 24857649; 162241007; 24867947; 24901912
• PubChem CID: 8698
• Flavis Number: 9.779

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.3006217
• LogD (pH = 7.4): 3.3006217
• Log P: 3.3006217
• Molar Refractivity: 51.9569 cm^3
• Polarizability: 20.271505 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -22°C; 65 - 67°C
• Boiling Point: 249 °C(lit.); 250°C
• Flash Point: 106 °C; 106°C(222°F); 222.8 °F
• Density: 1.01 g/mL at 25 °C(lit.); 1.011
• Refractive Index: 1.4980; n20/D 1.498(lit.)
• Hydrophobicity(logP): 3.698

Safety Information

• RTECS: DG4925000
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 2
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36; 26-36/37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335; H315-H319-H335-H313
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥98%; 95%; 98%; 99%
• Grade: analytical standard; Halal; Kosher
• Packaging: ampule of 1000 mg
• Linear Formula: C6H5COOCH2CH2CH2CH3

DETAILS

Sigma Aldrich - W515000

Packaging
Packaged in glass bottles

Sigma Aldrich - 293296

Packaging
1 kg in glass bottle
250 g in glass bottle