propyl 2-methylpropanoate

• ChemBase ID: 150334
• Molecular Formular: C7H14O2
• Molecular Mass: 130.18486
• Monoisotopic Mass: 130.09937969
• SMILES: CCCOC(=O)C(C)C
• Canonical SMILES: CCCOC(=O)C(C)C
• InChI: InChI=1S/C7H14O2/c1-4-5-9-7(8)6(2)3/h6H,4-5H2,1-3H3
• InChIKey: AZFUASHXSOTBNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propyl 2-methylpropanoate
• IUPAC Traditional name: propyl isobutyrate
• Synonyms: n-Propyl-2-methylpropanoate; Propyl isobutyrate; 2-甲基丙酸丙酯; 异丁酸丙酯

Database IDs

• CAS Number: 644-49-5
• EC Number: 211-417-4
• MDL Number: MFCD00053781
• PubChem SID: 24901408; 162244495
• PubChem CID: 12571
• FEMA ID: 2936
• Council of Europe Number: 289
• Flavis Number: 9.414

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.0454009
• LogD (pH = 7.4): 2.0454009
• Log P: 2.0454009
• Molar Refractivity: 35.8868 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: 134 °C(lit.)
• Flash Point: 27 °C; 80.6 °F
• Density: 0.863 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.395(lit.)
• Organoleptic: pineapple

Safety Information

• UN Number: 3272
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10
• Safety Statements: 16
• 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 3272 3/PG 3

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥97%
• Grade: Kosher; NI
• Linear Formula: (CH3)2CHCO2CH2CH2CH3

DETAILS

Sigma Aldrich - W293601

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