3-methylbutyl 2-methylbutanoate

• ChemBase ID: 138642
• Molecular Formular: C10H20O2
• Molecular Mass: 172.2646
• Monoisotopic Mass: 172.14632988
• SMILES: CCC(C)C(=O)OCCC(C)C
• Canonical SMILES: CCC(C(=O)OCCC(C)C)C
• InChI: InChI=1S/C10H20O2/c1-5-9(4)10(11)12-7-6-8(2)3/h8-9H,5-7H2,1-4H3
• InChIKey: VGIRHYHLQKDEPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methylbutyl 2-methylbutanoate
• IUPAC Traditional name: 3-methylbutyl 2-methylbutanoate
• Synonyms: Isoamyl 2-methylbutyrate; 3-Methylbutyl 2-methylbutanoate; 2-甲基丁酸异戊酯; 2-甲基丁酸3-甲基丁酯

Database IDs

• CAS Number: 27625-35-0
• EC Number: 248-581-1
• MDL Number: MFCD00048645
• PubChem SID: 162232893; 24901745; 24901744
• PubChem CID: 520326
• FEMA ID: 3505
• Council of Europe Number: 10721
• Flavis Number: 9.53

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.2215571
• LogD (pH = 7.4): 3.2215571
• Log P: 3.2215571
• Molar Refractivity: 49.6374 cm^3
• Polarizability: 19.910816 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 41 °C/1.5 mmHg(lit.)
• Flash Point: 143.6 °F; 62 °C
• Density: 0.857 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.413(lit.)
• Organoleptic: apple; sweet; fruity

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, 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%; 70% 3-methylbutyl 2-methylbutanoate basis
• Grade: Halal; Kosher; natural; NI
• Impurities: 30% 3-methylbutyl 3-methylbutanoate
• Empirical Formula (Hill Notation): C10H20O2

DETAILS

Sigma Aldrich - W350516

Packaging
1 kg in glass bottle
1 sample in glass bottle
100 g in glass bottle
4 kg in poly drum

Sigma Aldrich - W350508

Packaging
1 kg in glass bottle
1 sample in glass bottle
100 g in glass bottle
4 kg in poly drum