octyl octanoate

• ChemBase ID: 150015
• Molecular Formular: C16H32O2
• Molecular Mass: 256.42408
• Monoisotopic Mass: 256.24023026
• SMILES: CCCCCCCCOC(=O)CCCCCCC
• Canonical SMILES: CCCCCCCCOC(=O)CCCCCCC
• InChI: InChI=1S/C16H32O2/c1-3-5-7-9-11-13-15-18-16(17)14-12-10-8-6-4-2/h3-15H2,1-2H3
• InChIKey: DJNTZVRUYMHBTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: octyl octanoate
• IUPAC Traditional name: octanoic acid, octyl ester
• Synonyms: Octyl caprylate; Octyl octanoate; 辛酸辛酯

Database IDs

• CAS Number: 2306-88-9
• EC Number: 218-980-5
• MDL Number: MFCD00129710
• PubChem SID: 24901190; 162244177
• PubChem CID: 61294
• FEMA ID: 2811
• Council of Europe Number: 395
• Flavis Number: 9.114

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.948101
• LogD (pH = 7.4): 5.948101
• Log P: 5.948101
• Molar Refractivity: 77.3223 cm^3
• Polarizability: 30.972935 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: -18 °C(lit.)
• Boiling Point: 307 °C(lit.)
• Flash Point: >113 °C; >235.4 °F
• Density: 0.859 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.435(lit.)
• Organoleptic: coconut; oily; fruity; sweet

Safety Information

• German water hazard class: nwg
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: ≥98%
• Grade: Kosher; NI
• Empirical Formula (Hill Notation): C16H32O2

DETAILS

Sigma Aldrich - W281107

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