pentan-2-yl butanoate

• ChemBase ID: 142048
• Molecular Formular: C9H18O2
• Molecular Mass: 158.23802
• Monoisotopic Mass: 158.13067982
• SMILES: CCCC(C)OC(=O)CCC
• Canonical SMILES: CCCC(OC(=O)CCC)C
• InChI: InChI=1S/C9H18O2/c1-4-6-8(3)11-9(10)7-5-2/h8H,4-7H2,1-3H3
• InChIKey: DJOCFLQKCMWABC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pentan-2-yl butanoate
• IUPAC Traditional name: pentan-2-yl butanoate
• Synonyms: 2-Pentyl butyrate; 丁酸2-戊酯

Database IDs

• CAS Number: 60415-61-4
• EC Number: 262-226-8
• MDL Number: MFCD08061489
• PubChem SID: 162236279; 24901929
• PubChem CID: 43263
• FEMA ID: 3893
• Flavis Number: 9.658

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.808127
• LogD (pH = 7.4): 2.808127
• Log P: 2.808127
• Molar Refractivity: 44.9331 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

• Apperance: colorless
• Boiling Point: 58-59 °F/~9 mmHg
• Flash Point: 23 °C; 73.4 °F
• Refractive Index: n20/D 1.4080
• Organoleptic: fatty; sweet

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

Product Information

• Purity: >98%
• Grade: Kosher
• Mol. Weight: mol wt 158.24 g/mol
• Linear Formula: C3H7CO2CH(CH3)C3H7

DETAILS

Sigma Aldrich - W389323

Packaging
1 sample in glass bottle