1-(acetyloxy)but-3-en-2-yl acetate

• ChemBase ID: 149846
• Molecular Formular: C8H12O4
• Molecular Mass: 172.17848
• Monoisotopic Mass: 172.07355886
• SMILES: CC(=O)OCC(C=C)OC(=O)C
• Canonical SMILES: C=CC(OC(=O)C)COC(=O)C
• InChI: InChI=1S/C8H12O4/c1-4-8(12-7(3)10)5-11-6(2)9/h4,8H,1,5H2,2-3H3
• InChIKey: MWWXARALRVYLAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(acetyloxy)but-3-en-2-yl acetate
• IUPAC Traditional name: 1-(acetyloxy)but-3-en-2-yl acetate
• Synonyms: DAcB; 3-Butene-1,2-diol diacetate; 3,4-Diacetoxy-1-butene; 3-Butene-1,2-diol 1,2-Diacetate; 1-Butene-3,4-diol Diacetate; 1-Butene-3,4-diyl Diacetate; Diacetoxybutene; 3,4-二醋酸基-1-丁烯; 3,4-双乙酸基-1-丁烯

Database IDs

• CAS Number: 18085-02-4
• EC Number: 421-720-5
• MDL Number: MFCD00143056
• PubChem SID: 162244008; 24872375
• PubChem CID: 2735001

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.46458864
• LogD (pH = 7.4): 0.46458864
• Log P: 0.46458864
• Molar Refractivity: 41.6895 cm^3
• Polarizability: 16.818705 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate
• Apperance: Colourless Oil
• Boiling Point: 95-96 °C/10 mmHg(lit.)
• Density: 1.059 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.43(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 1
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 98%
• Linear Formula: CH3CO2CH2CH(O2CCH3)CH=CH2

DETAILS

Sigma Aldrich - 488178

Packaging
10 g in glass bottle

Toronto Research Chemicals - D422425

Intermediate in the preparation of 1,4-Butanediol and tetrahydrofuran.