3-methylbutyl formate

• ChemBase ID: 110201
• Molecular Formular: C6H12O2
• Molecular Mass: 116.15828
• Monoisotopic Mass: 116.08372962
• SMILES: CC(C)CCOC=O
• Canonical SMILES: O=COCCC(C)C
• InChI: InChI=1S/C6H12O2/c1-6(2)3-4-8-5-7/h5-6H,3-4H2,1-2H3
• InChIKey: XKYICAQFSCFURC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methylbutyl formate
• IUPAC Traditional name: isoamyl formate
• Synonyms: Isopentyl formate; ISOAMYL FORMATE; Isopentyl formate; Isoamyl formate; Isopentyl formate; 甲酸异戊酯; 甲酸异戊酯

Database IDs

• CAS Number: 110-45-2
• EC Number: 203-769-2
• MDL Number: MFCD00021049
• Beilstein Number: 1739893
• PubChem SID: 24845926; 24900836; 162095584
• PubChem CID: 8052
• FEMA ID: 2069
• Council of Europe Number: 500
• Flavis Number: 9.162

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.4847678
• LogD (pH = 7.4): 1.4847678
• Log P: 1.4847678
• Molar Refractivity: 31.3445 cm^3
• Polarizability: 12.552849 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 123-124 °C(lit.)
• Flash Point: 26 °C; 78.8 °F
• Density: 0.859 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.397; n20/D 1.397(lit.)
• Vapor Pressure: 10 mmHg ( 17.1 °C)
• Organoleptic: plum

Safety Information

• RTECS: NT0185000
• European Hazard Symbols: Irritant (Xi)
• UN Number: 1109
• German water hazard class: 1
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10-36/37; R:10-36/37
• Safety Statements: 24; S:24
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger
• Explode Limits: 8 %
• GHS Hazard statements: H225-H319-H335
• GHS Precautionary statements: P210-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 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: ≥95.0%; 95+%
• Grade: Halal; NI
• Impurities: pentyl formate
• Linear Formula: HCOOCH2CH2CH(CH3)2

DETAILS

MP Biomedicals - 05214100

MP Biomedicals Rare Chemical collection

Sigma Aldrich - W206903

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