propyl hexanoate

• ChemBase ID: 129133
• Molecular Formular: C9H18O2
• Molecular Mass: 158.23802
• Monoisotopic Mass: 158.13067982
• SMILES: CCCCCC(=O)OCCC
• Canonical SMILES: CCCCCC(=O)OCCC
• InChI: InChI=1S/C9H18O2/c1-3-5-6-7-9(10)11-8-4-2/h3-8H2,1-2H3
• InChIKey: HTUIWRWYYVBCFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propyl hexanoate
• IUPAC Traditional name: propyl hexanoate
• Synonyms: Propyl caproate; Propyl hexanoate; Caproic acid propyl ester; n-Propyl hexanoate; Propyl hexanoate; n-Propyl caproate; Hexanoic acid n-propyl ester; n-Propyl hexanoate; 己酸丙酯; 己酸正丙酯; 己酸丙酯; 己酸正丙酯

Database IDs

• CAS Number: 626-77-7
• EC Number: 210-963-0
• MDL Number: MFCD00053803
• PubChem SID: 24901414; 24901415; 162223432
• PubChem CID: 12293
• FEMA ID: 2949
• Wikipedia Title: Propyl_hexanoate
• Council of Europe Number: 311
• Flavis Number: 9.061

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.8361206
• LogD (pH = 7.4): 2.8361206
• Log P: 2.8361206
• Molar Refractivity: 45.1153 cm^3
• Polarizability: 18.069265 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Clear, colorless liquid
• Melting Point: -68°C; -69 °C(lit.); -69°C
• Boiling Point: 186°C; 187 °C(lit.); 187°C
• Flash Point: 125.6 °F; 52 °C; 52°C(126°F)
• Density: 0.867 g/mL at 25 °C(lit.); 0.876
• Refractive Index: 1.4120; n20/D 1.412(lit.)
• Organoleptic: cheese; wine-like; pineapple

Safety Information

• UN Number: 3272; UN3272
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10
• Safety Statements: 16
• TSCA Listed: 是
• 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: ≥90%; ≥98%; 98%
• Grade: Halal; Kosher; natural; NI
• Linear Formula: CH3(CH2)4CO2CH2CH2CH3

DETAILS

Sigma Aldrich - W294926

Packaging
1 kg in glass bottle
1 sample in glass bottle
100 g in glass bottle
25 g in poly bottle

Sigma Aldrich - W294918

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