but-2-enoyl but-2-enoate

• ChemBase ID: 109459
• Molecular Formular: C8H10O3
• Molecular Mass: 154.1632
• Monoisotopic Mass: 154.06299418
• SMILES: C/C=C/C(=O)OC(=O)/C=C/C
• Canonical SMILES: C/C=C/C(=O)OC(=O)/C=C/C
• InChI: InChI=1S/C8H10O3/c1-3-5-7(9)11-8(10)6-4-2/h3-6H,1-2H3
• InChIKey: VJDDQSBNUHLBTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: but-2-enoyl but-2-enoate; (2E)-but-2-enoyl (2E)-but-2-enoate
• IUPAC Traditional name: 2-butenoic acid, anhydride
• Synonyms: CROTONIC ANHYDRIDE; Crotonic anhydride; But-2-enoic anhydride; 巴豆酸酐

Database IDs

• CAS Number: 78957-07-0; 623-68-7
• MDL Number: MFCD00009286
• PubChem SID: 24847985; 162096340
• PubChem CID: 6049834

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4400032
• LogD (pH = 7.4): 2.4400032
• Log P: 2.4400032
• Molar Refractivity: 42.7244 cm^3
• Polarizability: 15.836504 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 248 °C(lit.)
• Flash Point: 199.4 °F; 93 °C
• Density: 1.04 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.473(lit.)

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 3265
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 3
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-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 3265 8/PG 3

Product Information

• Purity: 95%; 95+%
• Description: predominantly trans
• Linear Formula: (CH3CH=CHCO)2O

DETAILS

MP Biomedicals - 05211133

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 130974

Packaging
100 g in glass bottle