butyl butanoate

• ChemBase ID: 106901
• Molecular Formular: C8H16O2
• Molecular Mass: 144.21144
• Monoisotopic Mass: 144.11502975
• SMILES: CCCCOC(=O)CCC
• Canonical SMILES: CCCCOC(=O)CCC
• InChI: InChI=1S/C8H16O2/c1-3-5-7-10-8(9)6-4-2/h3-7H2,1-2H3
• InChIKey: XUPYJHCZDLZNFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: butyl butanoate
• IUPAC Traditional name: butyl butyrate
• Synonyms: Butyric acid n-butyl ester; n-Butyl butyrate; n-BUTYL-n-BUTYRATE; Butyl butyrate; 1-Butyl butyrate; n-Butyl butyrate; n-Butyl n-butyrate; Butanoic acid butyl estee; Butyric acid butyl estee; n-Butyl butanoate,; Butyl butyrate; Butyl butyrate; 正丁基丁酸酯; 丁酸丁酯

Database IDs

• CAS Number: 109-21-7
• EC Number: 203-656-8
• MDL Number: MFCD00009450
• Beilstein Number: 1747101
• Merck Index: 141556
• PubChem SID: 162087242; 24885171; 24900898; 24857006; 24900899; 24851569
• PubChem CID: 7983
• Chemspider ID: 7694
• FEMA ID: 2186
• Unique Ingredient Identifier: 1BHV00T1M4
• Wikipedia Title: Butyl_butyrate
• Council of Europe Number: 268c; 268
• Flavis Number: 9.042

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.391552
• LogD (pH = 7.4): 2.391552
• Log P: 2.391552
• Molar Refractivity: 40.5143 cm^3
• Polarizability: 16.228813 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: insoluble in water
• Melting Point: -91.5°C; -92°C
• Boiling Point: 164°C; 164-165 °C(lit.); 164-165°C; 165°C
• Flash Point: 127.4 °F; 49 °C; 49°C(120°F); 53 °C
• Density: 0.869 g/mL at 25 °C(lit.); 0.8692 g/cm^3 at 20 °C; 0.871; 0.871 g/ml
• Refractive Index: 1.4060; n20/D 1.406; n20/D 1.406(lit.); n20/D 1.407
• Organoleptic: apple; banana; berry; peach; pear; pineapple

Safety Information

• RTECS: ES8120000
• European Hazard Symbols: Flammable (F)
• UN Number: 3272; UN3272
• German water hazard class: 2
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10; R:10; R10, R36/38
• Safety Statements: 2; S:9-16-29
• TSCA Listed: 是
• GHS Pictograms: GHS02
• GHS Signal Word: Warning
• NFPA704:
  

  2

  1

  0
• GHS Hazard statements: H226
• GHS Precautionary statements: P210-P241-P280-P303+P361+P353-P403+P235-P501A
• 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: EU Regulation 1334/2008 & 178/2002; FCC; FDA 21 CFR (172.515)

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥98%; ≥99.0% (GC); ≥99.7% (GC); 95+%; 98%; 99%
• Grade: analytical standard; FG; Halal; Kosher; natural; NI; purum
• Shelf Life: (limited shelf life, expiry date on the label)
• Linear Formula: CH3CH2CH2COO(CH2)3CH3

DETAILS

Sigma Aldrich - W218618

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

Sigma Aldrich - W218626

Packaging
1 kg in glass bottle
1 sample in glass bottle
4, 8 kg in steel drum

Sigma Aldrich - 281964

Packaging
1 L in glass bottle
250 mL in glass bottle