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

• ChemBase ID: 296043
• Molecular Formular: C9H13Cl
• Molecular Mass: 156.65252
• Monoisotopic Mass: 156.0705781
• SMILES: CC(C)(C)C#CC=CCCl
• Canonical SMILES: ClCC=CC#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
• IUPAC Traditional name: 1-chloro-6,6-dimethylhept-2-en-4-yne
• Synonyms: 1-Chloro-6,6-dimethyl-2-hepten-4-yne, cis + trans; 1-氯-6,6-二甲基-2-庚烯-4-炔, 顺式+反式

Database IDs

• CAS Number: 126764-17-8
• MDL Number: MFCD04039160
• PubChem SID: 180681574
• PubChem CID: 24820173

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

• Refractive Index: 1.4850

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: tech. 90%