1,1-dimethoxycyclohexane; 1-methoxycyclohex-1-ene

• ChemBase ID: 172929
• Molecular Formular: C15H28O3
• Molecular Mass: 256.38102
• Monoisotopic Mass: 256.20384476
• SMILES: C1(CCCCC1)(OC)OC.C1(=CCCCC1)OC
• Canonical SMILES: COC1(OC)CCCCC1.COC1=CCCCC1
• InChI: InChI=1S/C8H16O2.C7H12O/c1-9-8(10-2)6-4-3-5-7-8;1-8-7-5-3-2-4-6-7/h3-7H2,1-2H3;5H,2-4,6H2,1H3
• InChIKey: LBJBGTJQNJPCGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1-dimethoxycyclohexane; 1-methoxycyclohex-1-ene
• IUPAC Traditional name: 1,1-dimethoxycyclohexane; 1-methoxycyclohex-1-ene
• Synonyms: 1-Methoxycyclohexene compd. with 1,1-Dimethoxycyclohexane; 1-Methoxycyclohexene/cyclohexanone Dimethylacetal Mixture

Database IDs

• CAS Number: 1215762-84-7
• PubChem SID: 164228839
• PubChem CID: 45039723

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9198595
• LogD (pH = 7.4): 1.9198595
• Log P: 1.9198595
• Molar Refractivity: 40.466 cm^3
• Polarizability: 16.120897 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Colourless Oil

Safety Information

• Storage Condition: Refrigerator, Under Inert Atmosphere