hexyl formate

• ChemBase ID: 108492
• Molecular Formular: C7H14O2
• Molecular Mass: 130.18486
• Monoisotopic Mass: 130.09937969
• SMILES: CCCCCCOC=O
• Canonical SMILES: CCCCCCOC=O
• InChI: InChI=1S/C7H14O2/c1-2-3-4-5-6-9-7-8/h7H,2-6H2,1H3
• InChIKey: OUGPMNMLWKSBRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hexyl formate
• IUPAC Traditional name: formic acid, hexyl ester
• Synonyms: Hexyl formate; Formic acid n-hexyl ester; n-Hexyl formate; HEXYL FORMATE; 甲酸己酯; 甲酸正己酯

Database IDs

• CAS Number: 629-33-4
• EC Number: 211-087-1
• MDL Number: MFCD00046146
• Beilstein Number: 1701629
• PubChem SID: 162094617; 24901163
• PubChem CID: 61177
• FEMA ID: 2570
• Council of Europe Number: 499
• Flavis Number: 9.161

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.086886
• LogD (pH = 7.4): 2.086886
• Log P: 2.086886
• Molar Refractivity: 35.9979 cm^3
• Polarizability: 14.389824 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -63 °C(lit.); -63°C
• Boiling Point: 155°C; 155-156 °C(lit.)
• Flash Point: 118.4 °F; 37°C(98°F); 48 °C
• Density: 0.875; 0.879 g/mL at 25 °C(lit.)
• Refractive Index: 1.4080; n20/D 1.407(lit.)
• Organoleptic: green; fruity; ethereal

Safety Information

• RTECS: LQ8595000
• European Hazard Symbols: Irritant (Xi)
• UN Number: 3272; UN3272
• German water hazard class: 2
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10; 10-36/37/38
• Safety Statements: 16-26-36/37/39
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226; H226-H315-H319-H335
• GHS Precautionary statements: P210-P241-P280-P303+P361+P353-P403+P235-P501A; P261-P305 + P351 + P338
• 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
• Regulation Compliance: FDA 21 CFR (172.515)

Product Information

• Purity: ≥97%; 97%
• Grade: Kosher; NI
• Linear Formula: HCO2(CH2)5CH3

DETAILS

MP Biomedicals - 05207558

MP Biomedicals Rare Chemical collection

Sigma Aldrich - W257001

Packaging
1 kg in poly bottle
9 kg in steel drum
1 sample in glass bottle
20 kg in comp drum