2-methylpropyl benzoate

• ChemBase ID: 137394
• Molecular Formular: C11H14O2
• Molecular Mass: 178.22766
• Monoisotopic Mass: 178.09937969
• SMILES: CC(C)COC(=O)c1ccccc1
• Canonical SMILES: CC(COC(=O)c1ccccc1)C
• InChI: InChI=1S/C11H14O2/c1-9(2)8-13-11(12)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3
• InChIKey: KYZHGEFMXZOSJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylpropyl benzoate
• IUPAC Traditional name: 2-methylpropyl benzoate
• Synonyms: Isobutyl benzoate; Benzoic acid isobutyl ester; 苯甲酸异丁酯

Database IDs

• CAS Number: 120-50-3
• EC Number: 204-401-3
• MDL Number: MFCD00048344
• Beilstein Number: 2045961
• PubChem SID: 24851706; 162231657; 24900897
• PubChem CID: 61048
• FEMA ID: 2185
• Council of Europe Number: 567
• Flavis Number: 9.757

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.221026
• LogD (pH = 7.4): 3.221026
• Log P: 3.221026
• Molar Refractivity: 51.8275 cm^3
• Polarizability: 20.271503 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 241-242 °C(lit.); 242°C
• Flash Point: 204.8 °F; 96 °C; 96°C(204°F)
• Density: 0.994; 0.996 g/mL at 25 °C(lit.)
• Refractive Index: 1.4940; n20/D 1.495(lit.)
• Organoleptic: chocolate; floral; rose

Safety Information

• RTECS: DH4185000
• German water hazard class: 2
• TSCA Listed: 是
• GHS Hazard statements: H303
• GHS Precautionary statements: P312
• Personal Protective Equipment: Eyeshields, Gloves
• Regulation Compliance: FDA 21 CFR (172.515)

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥98%; 99%
• Grade: Kosher; NI
• Linear Formula: C6H5CO2CH2CH(CH3)2

DETAILS

Sigma Aldrich - W218502

Packaging
1 kg in glass bottle
5 kg in poly drum

Sigma Aldrich - 195715

Packaging
1 kg in glass bottle