methyl cyclopent-3-ene-1-carboxylate

• ChemBase ID: 70006
• Molecular Formular: C7H10O2
• Molecular Mass: 126.1531
• Monoisotopic Mass: 126.06807956
• SMILES: C1(CC=CC1)C(=O)OC
• Canonical SMILES: COC(=O)C1CC=CC1
• InChI: InChI=1S/C7H10O2/c1-9-7(8)6-4-2-3-5-6/h2-3,6H,4-5H2,1H3
• InChIKey: CEOILRYKIJRPBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl cyclopent-3-ene-1-carboxylate
• IUPAC Traditional name: methyl cyclopent-3-ene-1-carboxylate
• Synonyms: 4-(Methoxycarbonyl)cyclopent-1-ene; Methyl cyclopent-3-ene-1-carboxylate; Methyl 3-cyclopentenecarboxylate; Methyl 3-cyclopentenecarboxylate; 3-环戊烯-1-甲酸甲酯

Database IDs

• CAS Number: 58101-60-3
• MDL Number: MFCD04038661
• PubChem SID: 162035731
• PubChem CID: 1514118

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.2295603
• LogD (pH = 7.4): 1.2295603
• Log P: 1.2295603
• Molar Refractivity: 35.1306 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: 32°C/1.2mm
• Flash Point: 118.4 °F; 48 °C; 49°C
• Density: 1.031; 1.031 g/mL at 25 °C
• Refractive Index: n20/D 1.451

Safety Information

• Storage Warning: Flammable/Corrosive/Keep Cold/Store under Argon; IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 10-41
• Safety Statements: 24/25-36/39
• TSCA Listed: false
• GHS Pictograms: GHS02; GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H226-H318
• GHS Precautionary statements: P280-P305 + P351 + P338
• Storage Temperature: 2-8°C

Product Information

• Purity: 95%; 95+%
• Empirical Formula (Hill Notation): C7H10O2

DETAILS

Sigma Aldrich - 729442

Packaging
1 g in glass bottle