propan-2-yl butanoate

• ChemBase ID: 106923
• Molecular Formular: C7H14O2
• Molecular Mass: 130.18486
• Monoisotopic Mass: 130.09937969
• SMILES: CCCC(=O)OC(C)C
• Canonical SMILES: CCCC(=O)OC(C)C
• InChI: InChI=1S/C7H14O2/c1-4-5-7(8)9-6(2)3/h6H,4-5H2,1-3H3
• InChIKey: FFOPEPMHKILNIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propan-2-yl butanoate
• IUPAC Traditional name: isopropyl butanoate
• Synonyms: ISOPROPYL n-BUTYRATE; Isopropyl butyrate; 丁酸异丙酯

Database IDs

• CAS Number: 638-11-9
• EC Number: 211-320-7
• MDL Number: MFCD00009390
• PubChem SID: 162087724; 24858553; 24901407
• PubChem CID: 61184
• FEMA ID: 2935
• Council of Europe Number: 267
• Flavis Number: 9.041

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.8410358
• LogD (pH = 7.4): 1.8410358
• Log P: 1.8410358
• Molar Refractivity: 35.8081 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: 130-131 °C(lit.)
• Flash Point: 30 °C; 86 °F
• Density: 0.859 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.393(lit.)
• Vapor Pressure: 6 mmHg ( 20 °C)
• Organoleptic: creamy; pineapple; sweet; green; waxy

Safety Information

• European Hazard Symbols: Irritant (Xi)
• UN Number: 2405
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10-36/37/38
• Safety Statements: 16-26-36
• 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 2405 3/PG 3

Product Information

• Purity: ≥98%; 99%
• Grade: Kosher; NI
• Linear Formula: CH3CH2CH2CO2CH(CH3)2

DETAILS

MP Biomedicals - 05201921

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 306991

Packaging
100, 500 mL in glass bottle

Sigma Aldrich - W293504

Biochem/physiol Actions
Taste at 20 ppm
Other Notes
Natural occurrence: Apple, banana, kiwi, melon, papaya, passion fruit, rum and strawberry.
Packaging
1 kg in poly bottle
9 kg in steel drum
1 sample in glass bottle
20 kg in comp drum