butyl formate

• ChemBase ID: 104157
• Molecular Formular: C5H10O2
• Molecular Mass: 102.1317
• Monoisotopic Mass: 102.06807956
• SMILES: CCCCOC=O
• Canonical SMILES: CCCCOC=O
• InChI: InChI=1S/C5H10O2/c1-2-3-4-7-5-6/h5H,2-4H2,1H3
• InChIKey: NMJJFJNHVMGPGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: butyl formate
• IUPAC Traditional name: N-butylformate
• Synonyms: Formic acid butyl ester; Butyl formate; BUTYL FORMATE; n-BUTYL FORMATE; Formic acid n-butyl ester; n-Butyl formate; 蚁酸丁酯; 甲酸丁酯; 甲酸正丁酯

Database IDs

• CAS Number: 592-84-7
• EC Number: 209-772-5
• MDL Number: MFCD00003296
• Beilstein Number: 1742108
• PubChem SID: 24900909; 162091010; 24855818
• PubChem CID: 11614
• FEMA ID: 2196
• Council of Europe Number: 501
• Flavis Number: 9.163

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.1977487
• LogD (pH = 7.4): 1.1977487
• Log P: 1.1977487
• Molar Refractivity: 26.7959 cm^3
• Polarizability: 10.71875 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -90°C; -92°C
• Boiling Point: 105-107°C; 106-107 °C(lit.); 106-107°C
• Flash Point: 14 °C; 18°C(64°F); 57.2 °F
• Density: 0.89 g/ml; 0.892 g/ml; 0.892 g/mL at 25 °C(lit.); 0.893
• Refractive Index: 1.3910; n20/D 1.389(lit.)
• Organoleptic: plum; wine-like

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: LQ5500000
• European Hazard Symbols: Flammable (F); Irritant (Xi)
• UN Number: 1128; UN1128
• German water hazard class: 1
• Hazard Class: 3
• Packing Group: 2; II
• Australian Hazchem: 3YE
• Risk Statements: 11-36/37; R:11-36/37
• Safety Statements: 9-16-24-33; S:9-16-24-33
• EU Classification: F1
• EU Hazard Identification Number: 3B
• Emergency Response Guidebook(ERG) Number: 129
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H319-H335; H225-H319-H335-H303
• GHS Precautionary statements: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A; 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 1128 3/PG 2
• Regulation Compliance: FDA 21 CFR (172.515)

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥97%; 97%
• Grade: NI
• Linear Formula: HCOO(CH2)3CH3

DETAILS

MP Biomedicals - 02154910

Purity: 97% 1 ml = approx. 0.89 g

MP Biomedicals - 05214734

MP Biomedicals Rare Chemical collection

Sigma Aldrich - W219606

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

Sigma Aldrich - 261521

Packaging
1 L in glass bottle
250 mL in glass bottle