1-chloro-6,6-dimethylhept-2-en-4-yne

• ChemBase ID: 91779
• Molecular Formular: C9H13Cl
• Molecular Mass: 156.65252
• Monoisotopic Mass: 156.0705781
• SMILES: ClC/C=C/C#CC(C)(C)C
• Canonical SMILES: ClC/C=C/C#CC(C)(C)C
• InChI: InChI=1S/C9H13Cl/c1-9(2,3)7-5-4-6-8-10/h4,6H,8H2,1-3H3
• InChIKey: ZIXABMZBMHDFEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-6,6-dimethylhept-2-en-4-yne; (2E)-1-chloro-6,6-dimethylhept-2-en-4-yne
• IUPAC Traditional name: 1-chloro-6,6-dimethylhept-2-en-4-yne; (2E)-1-chloro-6,6-dimethylhept-2-en-4-yne
• Synonyms: 1-Chloro-6,6-dimethyl-2-hepten-4-yne; 1-Chloro-6,6-dimethyl-2-heptene-4-yne (90:10 E:Z)

Database IDs

• CAS Number: 126764-17-8
• MDL Number: MFCD04039160
• PubChem SID: 162078478
• PubChem CID: 11389521

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.4593785
• LogD (pH = 7.4): 3.4593785
• Log P: 3.4593785
• Molar Refractivity: 48.3366 cm^3
• Polarizability: 17.78414 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate; Hexane
• Apperance: Pale Yellow Oil

Safety Information

• Storage Condition: Amber Vial, Refrigerator, Under Inert Atmosphere
• Storage Warning: Irritant

Product Information

• Purity: 70%; 97%