1-butoxy-1-oxopropan-2-yl butanoate

• ChemBase ID: 110623
• Molecular Formular: C11H20O4
• Molecular Mass: 216.2741
• Monoisotopic Mass: 216.13615912
• SMILES: CCCCOC(=O)C(C)OC(=O)CCC
• Canonical SMILES: CCCCOC(=O)C(OC(=O)CCC)C
• InChI: InChI=1S/C11H20O4/c1-4-6-8-14-11(13)9(3)15-10(12)7-5-2/h9H,4-8H2,1-3H3
• InChIKey: NORZZKKLCYMBBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-butoxy-1-oxopropan-2-yl butanoate
• IUPAC Traditional name: 1-butoxy-1-oxopropan-2-yl butanoate
• Synonyms: Butyl butyryllactate; BUTYLBUTYRYL LACTATE; 1-Butoxy-1-oxopropan-2-yl butyrate; 丁酰乳酸丁酯

Database IDs

• CAS Number: 7492-70-8
• EC Number: 231-326-3
• MDL Number: MFCD00027213
• PubChem SID: 162095902; 24900907; 24900906
• PubChem CID: 24114
• FEMA ID: 2190
• Council of Europe Number: 2107c; 2107
• Flavis Number: 9.491

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5841935
• LogD (pH = 7.4): 2.5841935
• Log P: 2.5841935
• Molar Refractivity: 55.8619 cm^3
• Polarizability: 22.553574 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 90 °C/2 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 0.972 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.415-1.425(lit.)
• Organoleptic: butter; cheese; coconut; creamy; waxy; butter; cheese; creamy

Safety Information

• RTECS: ES8123000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002; FCC; FDA 21 CFR (172.515)

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥98%; 95+%
• Grade: FG; Halal; Kosher; natural (US)
• Linear Formula: CH3CH(O2CCH2CH2CH3)CO2(CH2)3CH3

DETAILS

MP Biomedicals - 05215744

MP Biomedicals Rare Chemical collection

Sigma Aldrich - W219002

Biochem/physiol Actions
Taste at 5 ppm
Packaging
1 kg in poly bottle
1 sample in glass bottle
5, 10, 25 kg in poly drum

Sigma Aldrich - W219010

Packaging
1 kg in glass bottle
1 sample in glass bottle
100 g in glass bottle
5 kg in poly drum