butanoyl butanoate

• ChemBase ID: 103087
• Molecular Formular: C8H14O3
• Molecular Mass: 158.19496
• Monoisotopic Mass: 158.09429431
• SMILES: CCCC(=O)OC(=O)CCC
• Canonical SMILES: CCCC(=O)OC(=O)CCC
• InChI: InChI=1S/C8H14O3/c1-3-5-7(9)11-8(10)6-4-2/h3-6H2,1-2H3
• InChIKey: YHASWHZGWUONAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: butanoyl butanoate
• IUPAC Traditional name: butyric anhydride
• Synonyms: ETHYL BUTYROYL ACETATE; Butanoic anhydride; Butyric anhydride; Butanoic acid anhydride; n-BUTYRIC ANHYDRIDE; 丁酐; 丁酸酐

Database IDs

• CAS Number: 106-31-0
• EC Number: 203-383-4
• MDL Number: MFCD00009389
• Beilstein Number: 1099474
• Merck Index: 141594
• PubChem SID: 24891551; 162090368; 24851558; 24902113
• PubChem CID: 7798

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9776896
• LogD (pH = 7.4): 1.9776896
• Log P: 1.9776896
• Molar Refractivity: 40.5378 cm^3
• Polarizability: 16.33082 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -75 to -66°C; -75°C; -75--66 °C(lit.)
• Boiling Point: 198-199 °C(lit.); 198-199°C; 198-199°C
• Flash Point: 188.6 °F; 87 °C; 87.7°C; 88°C(190°F)
• Auto Ignition Point: 535 °F
• Density: 0.967 g/mL at 25 °C(lit.); 0.968; 0.97 g/ml
• Refractive Index: 1.4130; n20/D 1.413; n20/D 1.413(lit.)
• Vapor Pressure: 0.3 mm Hg at 20 °C; 10 mmHg ( 79.5 °C)
• Vapor Density: 5.45 (vs air)
• Organoleptic: butter

Safety Information

• Storage Condition: Room Temperature (15-30°C), Desiccate
• Storage Warning: Moisture Sensitive
• RTECS: ET7090000
• European Hazard Symbols: Corrosive (C)
• UN Number: 2739; UN2739
• German water hazard class: 1; 3
• Hazard Class: 8
• Packing Group: 3; III
• Australian Hazchem: 2X
• Risk Statements: 14-34; 34; R:34
• Safety Statements: 26-36/37/39-45; S:26-27/28-36/37/39-46-64
• EU Classification: C9
• EU Hazard Identification Number: 8B
• Emergency Response Guidebook(ERG) Number: 156
• TSCA Listed: 是
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• Explode Limits: 1.1 %, 104 °F; 7.6 %, 144 °F
• GHS Hazard statements: H314; H314-H318-H227
• GHS Precautionary statements: P280-P305 + P351 + P338-P310; P280-P305+P351+P338-P309-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2739 8/PG 3
• Supplemental Hazard Statements: Reacts violently with water.

Pharmacology Properties

• Allergens: no known allergens, no known allergens

Product Information

• Purity: ≥97.0% (NT); ≥97.5%; 98%; 99%
• Grade: purum
• Linear Formula: (CH3CH2CH2CO)2O

DETAILS

MP Biomedicals - 02150540

Purity: 99%
1 ml = approx. 0.97 g

MP Biomedicals - 05222214

MP Biomedicals Rare Chemical collection

Sigma Aldrich - W527211

Packaging
1 kg in glass bottle
1 sample in glass bottle
10, 25 kg in comp drum

Sigma Aldrich - B103551

Packaging
1 L in glass bottle
500 mL in glass bottle