1-Chloro-6,6-dimethyl-2-hepten-4-yne
Properties
- Molecular formula
- C9H13Cl
- Molar mass
- 156.65 g/mol
- Exact mass
- 156.0706 Da
- logP
- 2.83Crippen estimate
- Polar surface area
- 0.0 Ų
- H-bond donors / acceptors
- 0 / 0
- Rotatable bonds
- 1
- Double bonds
- EE/Z, in SMILES order
Hazards
No GHS classification is on file for this compound. That is not evidence that it is harmless.
Identifiers
CAS number
287471-30-1SMILES
CC(C)(C)C#C/C=C/CClInChIKey
ZIXABMZBMHDFEZ-GQCTYLIASA-NInChI
InChI=1S/C9H13Cl/c1-9(2,3)7-5-4-6-8-10/h4,6H,8H2,1-3H3/b6-4+Characterization data
Calculated from the structure, in the form journals print them.
¹H NMR
Predicted ¹H NMR (400 MHz, CDCl₃) δ 6.33 (dt, J = 16.8, 6.8 Hz, 1H), 5.83 (d, J = 16.8 Hz, 1H), 4.15 (d, J = 6.8 Hz, 2H), 1.06 (s, 9H).¹³C NMR
Predicted ¹³C NMR (101 MHz, CDCl₃) δ 137.8, 111.6, 90.2, 79.6, 45.3, 27.8, 24.9.[M + H]+
[M + H]+ Calcd for C9H14Cl 157.0779[M + Na]+
[M + Na]+ Calcd for C9H13ClNa 179.0598[M − H]−
[M − H]− Calcd for C9H12Cl 155.0633Elemental analysis
Anal. Calcd for C9H13Cl: C, 69.01; H, 8.36.Weigh it out
Type any one amount. The others follow from the molar mass.
Work with 1-Chloro-6,6-dimethyl-2-hepten-4-yne
Stereoisomers, salts and isotopologues
The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.
Similar compounds
1-Hydroxy-6,6-dimethyl-2-heptene-4-yne114311-70-557 % similar
1-Bromo-6,6-dimethylhept-2-en-4-yne126764-15-657 % similar
(2E)-1-Bromo-6,6-dimethyl-2-hepten-4-yne78629-21-757 % similar
(2E)-N,6,6-Trimethyl-2-hepten-4-yn-1-amine83554-69-253 % similar
1,4-Dichlorobut-2-ene110-57-635 % similar
cis-1,4-Dichloro-2-butene1476-11-535 % similar
1,4-Dichloro-2-butene764-41-035 % similar
(2E)-1-Chloro-2-butene4894-61-535 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue.