methyl cyclopent-1-ene-1-carboxylate

• ChemBase ID: 78521
• Molecular Formular: C7H10O2
• Molecular Mass: 126.1531
• Monoisotopic Mass: 126.06807956
• SMILES: O=C(C1=CCCC1)OC
• Canonical SMILES: COC(=O)C1=CCCC1
• InChI: InChI=1S/C7H10O2/c1-9-7(8)6-4-2-3-5-6/h4H,2-3,5H2,1H3
• InChIKey: VTYCAXIAUKEGBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl cyclopent-1-ene-1-carboxylate
• IUPAC Traditional name: methyl cyclopent-1-ene-1-carboxylate
• Synonyms: Methyl 1-cyclopentene-1-carboxylate; Methyl cyclopent-1-ene-1-carboxylate; Methyl 1-cyclopentene-1-carboxylate; methyl cyclopent-1-enecarboxylate; 环戊烯-1-羧酸甲酯

Database IDs

• CAS Number: 25662-28-6
• MDL Number: MFCD00239506
• Beilstein Number: 2040162
• PubChem SID: 24866432; 162043287
• PubChem CID: 549129

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.675203
• LogD (pH = 7.4): 1.675203
• Log P: 1.675203
• Molar Refractivity: 34.8899 cm^3
• Polarizability: 13.423014 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 76-78 °C/9 mmHg(lit.); 76-78°C
• Flash Point: 143.6 °F; 62 °C; 62°C
• Density: 1.031; 1.031 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.4660(lit.); n20/D 1.467

Safety Information

• Storage Warning: Irritant
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter; Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: ≥95.0% (GC); 95+%; 97%
• Grade: purum
• Linear Formula: C5H7CO2CH3

DETAILS

Sigma Aldrich - 422436

Packaging
1, 10 g in glass bottle