pentyl formate

• ChemBase ID: 150205
• Molecular Formular: C6H12O2
• Molecular Mass: 116.15828
• Monoisotopic Mass: 116.08372962
• SMILES: CCCCCOC=O
• Canonical SMILES: CCCCCOC=O
• InChI: InChI=1S/C6H12O2/c1-2-3-4-5-8-6-7/h6H,2-5H2,1H3
• InChIKey: DIQMPQMYFZXDAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pentyl formate
• IUPAC Traditional name: formic acid, pentyl ester
• Synonyms: Formic acid 3-pentyl ester; 3-Pentyl formate; Amyl formate; 3-戊基 甲酸酯; 甲酸戊酯

Database IDs

• CAS Number: 638-49-3; 58368-67-5
• EC Number: 211-340-6
• MDL Number: MFCD00040440; MFCD00049220
• PubChem SID: 162244366; 24900835
• PubChem CID: 12529
• FEMA ID: 2068
• Council of Europe Number: 497
• Flavis Number: 9.159

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.6423173
• LogD (pH = 7.4): 1.6423173
• Log P: 1.6423173
• Molar Refractivity: 31.3969 cm^3
• Polarizability: 12.552849 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 116-118°C; 132 °C(lit.)
• Flash Point: 28 °C; 82.4 °F
• Density: 0.873; 0.884 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.399(lit.)
• Organoleptic: fruity; ethereal; earthy

Safety Information

• RTECS: LQ9370000
• European Hazard Symbols: Irritant (Xi)
• UN Number: 1109; UN3272
• German water hazard class: 2
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10; 10-36/37
• Safety Statements: 24
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226; H226-H319-H335
• GHS Precautionary statements: P210-P241-P280-P303+P361+P353-P403+P235-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 1109 3/PG 3
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002; FDA 21 CFR (172.515)

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥95%; 94%
• Grade: FG; Halal; NI
• Linear Formula: HCO2(CH2)4CH3

DETAILS

Sigma Aldrich - W206806

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