2-methylbutyl acetate

• ChemBase ID: 150700
• Molecular Formular: C7H14O2
• Molecular Mass: 130.18486
• Monoisotopic Mass: 130.09937969
• SMILES: CCC(C)COC(=O)C
• Canonical SMILES: CCC(COC(=O)C)C
• InChI: InChI=1S/C7H14O2/c1-4-6(2)5-9-7(3)8/h6H,4-5H2,1-3H3
• InChIKey: XHIUFYZDQBSEMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylbutyl acetate
• IUPAC Traditional name: β-methylbutyl acetate
• Synonyms: 2-Methylbutyl acetate; 乙酸2-甲基丁酯

Database IDs

• CAS Number: 624-41-9
• EC Number: 210-843-8
• MDL Number: MFCD00040494
• PubChem SID: 24901827; 162244861; 24901826
• PubChem CID: 12209
• FEMA ID: 3644
• Council of Europe Number: 10762
• Flavis Number: 9.286

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.6114202
• LogD (pH = 7.4): 1.6114202
• Log P: 1.6114202
• Molar Refractivity: 35.758 cm^3
• Polarizability: 14.389824 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 138 °C/741 mmHg(lit.)
• Flash Point: 35 °C; 95 °F
• Density: 0.876 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.401(lit.)
• Organoleptic: banana; peanut

Safety Information

• RTECS: EL5466666
• UN Number: 1104
• German water hazard class: 1
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10-66
• Safety Statements: 23-25
• GHS Pictograms: GHS02
• GHS Signal Word: Warning
• GHS Hazard statements: H226
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1104 3/PG 3
• Supplemental Hazard Statements: Repeated exposure may cause skin dryness or cracking.
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002

Pharmacology Properties

• Allergens: no known allergens; no known allergens, no known allergens

Product Information

• Purity: ≥94%; 99%
• Grade: FG; Halal; Kosher; natural; NI
• Linear Formula: CH3CO2CH2CH(CH3)C2H5

DETAILS

Sigma Aldrich - W364401

Packaging
1 kg in glass bottle
4, 9 kg in steel drum
1 sample in glass bottle
180 kg in comp drum

Sigma Aldrich - W364428

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