octyl formate

• ChemBase ID: 110977
• Molecular Formular: C9H18O2
• Molecular Mass: 158.23802
• Monoisotopic Mass: 158.13067982
• SMILES: CCCCCCCCOC=O
• Canonical SMILES: CCCCCCCCOC=O
• InChI: InChI=1S/C9H18O2/c1-2-3-4-5-6-7-8-11-9-10/h9H,2-8H2,1H3
• InChIKey: AVBRYQRTMPHARE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: octyl formate
• IUPAC Traditional name: formic acid, octyl ester
• Synonyms: Octyl methanoate; Octyl formate; OCTYL FORMATE; 甲酸辛酯

Database IDs

• CAS Number: 112-32-3
• EC Number: 203-959-5
• MDL Number: MFCD00046147
• PubChem SID: 24901189; 162096030
• PubChem CID: 8176
• FEMA ID: 2809
• Council of Europe Number: 342
• Flavis Number: 9.075

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.9760232
• LogD (pH = 7.4): 2.9760232
• Log P: 2.9760232
• Molar Refractivity: 45.1999 cm^3
• Polarizability: 18.069265 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 87-89 °C/20 mmHg(lit.)
• Flash Point: 170.6 °F; 77 °C
• Density: 0.877 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.418(lit.)
• Organoleptic: orange; fruity; citrus; rose

Safety Information

• RTECS: LQ9290000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 36/37/38
• Safety Statements: 26-36/37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Regulation Compliance: FCC; FDA 21 CFR (172.515)

Product Information

• Purity: ≥97%
• Grade: Kosher
• Linear Formula: HCO2(CH2)7CH3

DETAILS

MP Biomedicals - 05217288

MP Biomedicals Rare Chemical collection

Sigma Aldrich - W280909

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