butyl 2-methylbutanoate

• ChemBase ID: 108484
• Molecular Formular: C9H18O2
• Molecular Mass: 158.23802
• Monoisotopic Mass: 158.13067982
• SMILES: CCCCOC(=O)C(C)CC
• Canonical SMILES: CCCCOC(=O)C(CC)C
• InChI: InChI=1S/C9H18O2/c1-4-6-7-11-9(10)8(3)5-2/h8H,4-7H2,1-3H3
• InChIKey: OTKQNSSMCDLVQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: butyl 2-methylbutanoate
• IUPAC Traditional name: butyl 2-methylbutanoate
• Synonyms: Butyl 2-methylbutyrate; BUTYL-2-METHYLBUTYRATE; 2-甲基丁酸丁酯

Database IDs

• CAS Number: 15706-73-7
• EC Number: 239-798-2
• MDL Number: MFCD00042902
• Beilstein Number: 1702551
• PubChem SID: 162095488; 24901686; 24884526
• PubChem CID: 61812
• FEMA ID: 3393
• Council of Europe Number: 10534
• Flavis Number: 9.519

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.9345381
• LogD (pH = 7.4): 2.9345381
• Log P: 2.9345381
• Molar Refractivity: 45.0888 cm^3
• Polarizability: 18.069265 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 173-176 °C/730 mmHg(lit.)
• Flash Point: 140 °F; 60 °C
• Density: 0.863 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.409; n20/D 1.409(lit.)
• Organoleptic: chocolate; fruity

Safety Information

• European Hazard Symbols: Nature polluting (N)
• UN Number: 3272
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 51/53
• Safety Statements: 61
• GHS Pictograms: GHS02
• GHS Signal Word: Warning
• GHS Hazard statements: H226
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter; Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)
• RID/ADR: UN 3272 3/PG 3
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥97%; ≥98.0%
• Grade: FG; Halal; Kosher; NI
• Linear Formula: CH3CH2CH(CH3)COOCH2CH2CH2CH3

DETAILS

MP Biomedicals - 05207521

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 66137

Packaging
25 mL in glass bottle

Sigma Aldrich - W339318

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