butyl 2-methylpropanoate

• ChemBase ID: 110374
• Molecular Formular: C8H16O2
• Molecular Mass: 144.21144
• Monoisotopic Mass: 144.11502975
• SMILES: CCCCOC(=O)C(C)C
• Canonical SMILES: CCCCOC(=O)C(C)C
• InChI: InChI=1S/C8H16O2/c1-4-5-6-10-8(9)7(2)3/h7H,4-6H2,1-3H3
• InChIKey: JSLCOZYBKYHZNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: butyl 2-methylpropanoate
• IUPAC Traditional name: butyl 2-methylpropanoate
• Synonyms: Butyl isobutyrate; n-BUTYL ISOBUTYRATE; 异丁酸丁酯

Database IDs

• CAS Number: 97-87-0
• EC Number: 202-614-6
• MDL Number: MFCD00048773
• PubChem SID: 162095949; 24900903; 24900902
• PubChem CID: 7353
• FEMA ID: 2188
• Council of Europe Number: 291
• Flavis Number: 9.416

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.4899695
• LogD (pH = 7.4): 2.4899695
• Log P: 2.4899695
• Molar Refractivity: 40.4878 cm^3
• Polarizability: 16.228813 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 155-156 °C(lit.)
• Flash Point: 109.4 °F; 110 °F; 43 °C
• Density: 0.862 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.401(lit.)
• Organoleptic: apple; banana

Safety Information

• RTECS: UA2466945
• European Hazard Symbols: Irritant (Xi)
• UN Number: 3272
• German water hazard class: 2
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10-36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3272 3/PG 3
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002; FCC; FDA 21 CFR (172.515)

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥97%
• Grade: Kosher; natural; NI
• Linear Formula: (CH3)2CHCO2(CH2)3CH3

DETAILS

MP Biomedicals - 05214740

MP Biomedicals Rare Chemical collection

Sigma Aldrich - W218804

Packaging
1 kg in poly bottle
1 sample in glass bottle
5, 9 kg in steel drum