methyl cyclohex-1-ene-1-carboxylate

• ChemBase ID: 92324
• Molecular Formular: C8H12O2
• Molecular Mass: 140.17968
• Monoisotopic Mass: 140.08372962
• SMILES: O=C(C1=CCCCC1)OC
• Canonical SMILES: COC(=O)C1=CCCCC1
• InChI: InChI=1S/C8H12O2/c1-10-8(9)7-5-3-2-4-6-7/h5H,2-4,6H2,1H3
• InChIKey: KXPWRCPEMHIZGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl cyclohex-1-ene-1-carboxylate
• IUPAC Traditional name: methyl cyclohex-1-ene-1-carboxylate
• Synonyms: Methyl 1-cyclohexene-1-carboxylate; 1-Cyclohexene-1-carboxylic acid methyl ester; Methyl cyclohex-1-ene-1-carboxylate; 1-环己烯-1-羧酸甲酯; 1-环己烯-1-甲酸甲酯

Database IDs

• CAS Number: 18448-47-0
• EC Number: 242-331-5
• MDL Number: MFCD00001544
• Beilstein Number: 1071971
• PubChem SID: 24853885; 162079022
• PubChem CID: 87647

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.1197715
• LogD (pH = 7.4): 2.1197715
• Log P: 2.1197715
• Molar Refractivity: 39.4909 cm^3
• Polarizability: 15.260673 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 190-192 °C; 190-192°C; 58-60 °C/0.1 mmHg(lit.)
• Flash Point: 159.8 °F; 71 °C; 73°C(165°F)
• Density: 1.028 g/mL at 20 °C(lit.); 1.030
• Refractive Index: 1.4770; n20/D 1.477

Safety Information

• German water hazard class: 3
• TSCA Listed: 否
• GHS Hazard statements: H227
• GHS Precautionary statements: P210-P280-P370+P378A-P403+P235-P501A
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥97%; ≥97.0% (GC); 97%
• Grade: purum
• Linear Formula: C6H9CO2CH3

DETAILS

Sigma Aldrich - 232181

Packaging
5, 25 g in glass bottle

Sigma Aldrich - 29253

Other Notes
Starting compound in a new unusually flexible scheme for annulation to form fused cyclohexenone units1