2-methylpropyl hexanoate

• ChemBase ID: 107799
• Molecular Formular: C10H20O2
• Molecular Mass: 172.2646
• Monoisotopic Mass: 172.14632988
• SMILES: CCCCCC(=O)OCC(C)C
• Canonical SMILES: CCCCCC(=O)OCC(C)C
• InChI: InChI=1S/C10H20O2/c1-4-5-6-7-10(11)12-8-9(2)3/h9H,4-8H2,1-3H3
• InChIKey: UXUPPWPIGVTVQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylpropyl hexanoate
• IUPAC Traditional name: 2-methylpropyl hexanoate
• Synonyms: Isobutyl caproate; Isobutyl hexanoate; ISOBUTYL CAPROATE; 己酸异丁酯

Database IDs

• CAS Number: 105-79-3
• EC Number: 203-332-6
• MDL Number: MFCD00048870
• PubChem SID: 24900913; 24900914; 162093931
• PubChem CID: 7775
• FEMA ID: 2202
• Council of Europe Number: 314c; 314
• Flavis Number: 9.064

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.2010934
• LogD (pH = 7.4): 3.2010934
• Log P: 3.2010934
• Molar Refractivity: 49.5869 cm^3
• Polarizability: 19.910816 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 348-350 °C(lit.)
• Flash Point: 168.8 °F; 76 °C
• Density: 0.856 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.414(lit.)
• Organoleptic: apple; apple; chocolate; pineapple; sweet; green

Safety Information

• RTECS: MO8389000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 36/37
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319
• GHS Precautionary statements: P305 + P351 + P338
• Regulation Compliance: FDA 21 CFR (172.515)

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥95%; ≥98%
• Grade: Halal; Kosher; natural; NI
• Linear Formula: CH3(CH2)4CO2CH2CH(CH3)2

DETAILS

MP Biomedicals - 05205072

MP Biomedicals Rare Chemical collection

Sigma Aldrich - W220205

Biochem/physiol Actions
Taste at 10 ppm
Packaging
1 kg in poly bottle
1 sample in glass bottle
9, 20 kg in poly drum