(2Z)-4-(acetyloxy)but-2-en-1-yl acetate

• ChemBase ID: 146986
• Molecular Formular: C8H12O4
• Molecular Mass: 172.17848
• Monoisotopic Mass: 172.07355886
• SMILES: CC(=O)OC/C=C\COC(=O)C
• Canonical SMILES: CC(=O)OC/C=C\COC(=O)C
• InChI: InChI=1S/C8H12O4/c1-7(9)11-5-3-4-6-12-8(2)10/h3-4H,5-6H2,1-2H3/b4-3-
• InChIKey: VZUAUHWZIKOMFC-ARJAWSKDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-4-(acetyloxy)but-2-en-1-yl acetate
• IUPAC Traditional name: (2Z)-4-(acetyloxy)but-2-en-1-yl acetate
• Synonyms: cis-2-Butene-1,4-diol diacetate; cis-1,4-Diacetoxy-2-butene; (Z)-But-2-ene-1,4-diyl diacetate; 顺-1,4-二醋酸基-2-丁烯; cis-1,4-二乙酰氧基-2-丁烯; 顺-1,4-二乙酰基-2-丁烯

Database IDs

• CAS Number: 25260-60-0
• EC Number: 000-000-0
• MDL Number: MFCD00059339
• Beilstein Number: 1724379
• PubChem SID: 24870459; 162241178
• PubChem CID: 643799

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.20078741
• LogD (pH = 7.4): 0.20078741
• Log P: 0.20078741
• Molar Refractivity: 43.1752 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

• Boiling Point: 120-121 °C/18 mmHg(lit.); 120-121°C/18mm
• Flash Point: >110°C(230°F); 113 °C; 235.4 °F
• Density: 1.08 g/mL at 25 °C(lit.); 1.090
• Refractive Index: 1.4416; n20/D 1.443(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: 否
• 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

Product Information

• Purity: 95%; 95+%; 96%
• Linear Formula: CH3CO2CH2CH=CHCH2O2CCH3

DETAILS

Sigma Aldrich - 468037

Packaging
25 mL in glass bottle