pentyl propanoate

• ChemBase ID: 108110
• Molecular Formular: C8H16O2
• Molecular Mass: 144.21144
• Monoisotopic Mass: 144.11502975
• SMILES: CCCCCOC(=O)CC
• Canonical SMILES: CCCCCOC(=O)CC
• InChI: InChI=1S/C8H16O2/c1-3-5-6-7-10-8(9)4-2/h3-7H2,1-2H3
• InChIKey: TWSRVQVEYJNFKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pentyl propanoate
• IUPAC Traditional name: amyl propionate
• Synonyms: Amyl propionate; Pentyl propionate; Pentyl propionate; Pentyl propanoate; AMYL PROPIONATE; 丙酸正戊酯; 丙酸戊酯

Database IDs

• CAS Number: 624-54-4
• EC Number: 210-852-7
• MDL Number: MFCD00048849
• PubChem SID: 162093975; 24865526
• PubChem CID: 12217
• Chemspider ID: 11716
• Wikipedia Title: Pentyl_propanoate

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.391552
• LogD (pH = 7.4): 2.391552
• Log P: 2.391552
• Molar Refractivity: 40.5143 cm^3
• Polarizability: 16.228813 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Sweet fruity odor of apricot pineapple
• Melting Point: -75 °C
• Boiling Point: 168 °C; 169 °C(lit.)
• Flash Point: 132.8 °F; 56 °C
• Density: 0.870 g/cm3; 0.873 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.4074(lit.)

Safety Information

• RTECS: UA2533000
• UN Number: 3272
• German water hazard class: 1
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10
• Safety Statements: 23-24
• 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: ≥99%
• Linear Formula: C2H5CO2(CH2)4CH3

DETAILS

MP Biomedicals - 05206106

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 410446

Packaging
1, 4 L in glass bottle