butyl 3-methylbutanoate

• ChemBase ID: 137903
• Molecular Formular: C9H18O2
• Molecular Mass: 158.23802
• Monoisotopic Mass: 158.13067982
• SMILES: CCCCOC(=O)CC(C)C
• Canonical SMILES: CCCCOC(=O)CC(C)C
• InChI: InChI=1S/C9H18O2/c1-4-5-6-11-9(10)7-8(2)3/h8H,4-7H2,1-3H3
• InChIKey: AYWJSCLAAPJZEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: butyl 3-methylbutanoate
• IUPAC Traditional name: butyl isovalerate
• Synonyms: Butyl isovalerate; Butyl 3-methylbutanoate; 异戊酸丁酯

Database IDs

• CAS Number: 109-19-3
• EC Number: 203-654-7
• MDL Number: MFCD00048775
• Beilstein Number: 1752803
• PubChem SID: 162232164; 24900928; 24900929; 24866668
• PubChem CID: 7981
• FEMA ID: 2218
• Council of Europe Number: 444; 0444
• Flavis Number: 9.449

CALCULATED PROPERTIES

• Polarizability: 18.069265 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.678571
• LogD (pH = 7.4): 2.678571
• Log P: 2.678571
• Molar Refractivity: 45.0629 cm^3

PROPERTIES

Physical Property

• Boiling Point: 175 °C(lit.)
• Flash Point: 143.6 °F; 62 °C
• Density: 0.858 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.409; n20/D 1.409(lit.)
• Organoleptic: apple; ethereal; peach; apple; peach; ethereal

Safety Information

• RTECS: NY1502000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002; FCC; FDA 21 CFR (172.515)

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥98%; ≥99.7% (GC); 95+%; 97%
• Grade: FG; Halal; Kosher; natural; NI; puriss. p.a.; standard for GC
• Shelf Life: (limited shelf life, expiry date on the label)
• Linear Formula: (CH3)2CHCH2COO(CH2)3CH3

DETAILS

Sigma Aldrich - W221805

Biochem/physiol Actions
Taste at 10 ppm
Packaging
1 kg in poly bottle
4, 9 kg in poly drum
1 sample in glass bottle
20 kg in comp drum