3-Chloro-5,5-dimethyl-2-cyclohexen-1-one
Properties
- Molecular formula
- C8H11ClO
- Molar mass
- 158.62 g/mol
- Exact mass
- 158.0498 Da
- logP
- 2.50Crippen estimate
- Polar surface area
- 17.1 Ų
- H-bond donors / acceptors
- 0 / 1
- Rotatable bonds
- 0
Hazards
Warning
- H315 Causes skin irritation100% of notifiers
- H319 Causes serious eye irritation100% of notifiers
- H335 May cause respiratory irritation100% of notifiers
Aggregated from 4 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.
Precautionary statements
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501
Identifiers
CAS number
17530-69-7SMILES
CC1(CC(=CC(=O)C1)Cl)CInChIKey
PJYTYJGMJDIKEJ-UHFFFAOYSA-NInChI
InChI=1S/C8H11ClO/c1-8(2)4-6(9)3-7(10)5-8/h3H,4-5H2,1-2H3Characterization data
Calculated from the structure, in the form journals print them.
¹H NMR
Predicted ¹H NMR (400 MHz, CDCl₃) δ 6.25 (s, 1H), 2.91 (s, 2H), 2.51 (s, 2H), 0.86 (s, 6H).¹³C NMR
Predicted ¹³C NMR (101 MHz, CDCl₃) δ 201.6, 139.7, 120.2, 54.0, 49.5, 33.1, 26.9.[M + H]+
[M + H]+ Calcd for C8H12ClO 159.0571[M + Na]+
[M + Na]+ Calcd for C8H11ClNaO 181.0391[M − H]−
[M − H]− Calcd for C8H10ClO 157.0426Elemental analysis
Anal. Calcd for C8H11ClO: C, 60.58; H, 6.99.Weigh it out
Type any one amount. The others follow from the molar mass.
Work with 3-Chloro-5,5-dimethyl-2-cyclohexen-1-one
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Tanimoto similarity of circular fingerprints over the whole catalogue.