pent-4-enoyl pent-4-enoate

• ChemBase ID: 149541
• Molecular Formular: C10H14O3
• Molecular Mass: 182.21636
• Monoisotopic Mass: 182.09429431
• SMILES: C=CCCC(=O)OC(=O)CCC=C
• Canonical SMILES: C=CCCC(=O)OC(=O)CCC=C
• InChI: InChI=1S/C10H14O3/c1-3-5-7-9(11)13-10(12)8-6-4-2/h3-4H,1-2,5-8H2
• InChIKey: NEDHQDYBHYNBIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pent-4-enoyl pent-4-enoate
• IUPAC Traditional name: pent-4-enoyl pent-4-enoate
• Synonyms: 4-Pentenoic anhydride; 4-戊烯酐

Database IDs

• CAS Number: 63521-92-6
• MDL Number: MFCD01320671
• PubChem SID: 24870761; 162243706
• PubChem CID: 2733439

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.258851
• LogD (pH = 7.4): 2.258851
• Log P: 2.258851
• Molar Refractivity: 49.828 cm^3
• Polarizability: 19.508043 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 78-81 °C/0.4 mmHg(lit.)
• Flash Point: 110 °C; 230 °F
• Density: 0.997 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.447(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• 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

Product Information

• Purity: 98%
• Linear Formula: (H2C=CHCH2CH2CO)2O

DETAILS

Sigma Aldrich - 471801

Packaging
5, 25 mL in glass bottle