heptyl formate

• ChemBase ID: 150690
• Molecular Formular: C8H16O2
• Molecular Mass: 144.21144
• Monoisotopic Mass: 144.11502975
• SMILES: CCCCCCCOC=O
• Canonical SMILES: CCCCCCCOC=O
• InChI: InChI=1S/C8H16O2/c1-2-3-4-5-6-7-10-8-9/h8H,2-7H2,1H3
• InChIKey: XEAMDSXSXYAICO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: heptyl formate
• IUPAC Traditional name: formic acid, heptyl ester
• Synonyms: Heptyl formate; 甲酸庚酯

Database IDs

• CAS Number: 112-23-2
• EC Number: 203-949-0
• MDL Number: MFCD00053380
• PubChem SID: 24901139; 162244851
• PubChem CID: 8169
• FEMA ID: 2552
• Council of Europe Number: 341
• Flavis Number: 9.074

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5314546
• LogD (pH = 7.4): 2.5314546
• Log P: 2.5314546
• Molar Refractivity: 40.5989 cm^3
• Polarizability: 16.228813 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 178 °C(lit.)
• Flash Point: 140 °F; 60 °C
• Density: 0.882 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.413(lit.)
• Organoleptic: apple; fatty; plum

Safety Information

• RTECS: LQ8582000
• European Hazard Symbols: Irritant (Xi)
• UN Number: 3272
• German water hazard class: 2
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 36/38-41
• Safety Statements: 26-36/37/39
• GHS Pictograms: GHS02; GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H226-H315-H318
• GHS Precautionary statements: P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 3272 3/PG 3
• Regulation Compliance: FDA 21 CFR (172.515)

Product Information

• Purity: ≥98%
• Grade: Halal; Kosher
• Linear Formula: HCO2(CH2)6CH3