3,5-Dimethyl-2-cyclohexen-1-one - CAS 1123-09-7

Catalog:	BB002932
Product Name:	3,5-Dimethyl-2-cyclohexen-1-one
CAS:	1123-09-7
Synonyms:	3,5-dimethylcyclohex-2-en-1-one

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Computed Properties

IUPAC Name:	3,5-dimethylcyclohex-2-en-1-one
Description:	3,5-Dimethyl-2-cyclohexen-1-one can be used as a starting material for the synthesis of the intermediate 3,5-dimethyl-2-cyclohexen-1-one.
Molecular Weight:	124.18
Molecular Formula:	C8H12O
Canonical SMILES:	CC1CC(=CC(=O)C1)C
InChI:	InChI=1S/C8H12O/c1-6-3-7(2)5-8(9)4-6/h4,7H,3,5H2,1-2H3
InChI Key:	NOQKKFBBAODEHN-UHFFFAOYSA-N
Boiling Point:	211-212 °C
Density:	0.881 g/cm³
Storage:	Sealed in dry, 2-8 °C
MDL:	MFCD00001583
LogP:	1.93170

Publication Number	Title	Priority Date
CN-112547104-A	Heterogeneous catalyst for preparing 3, 5-dimethylphenol from isophorone, and preparation method and application thereof	20201201
CN-111302947-A	Synthetic method of 3, 5-dimethylaniline	20200324
CN-111484393-A	Preparation method of cis, cis-3, 5-dimethyl-1-cyclohexanol	20190128
US-10689309-B1	Fused-ring alkane fuel and photocatalytic preparation process thereof	20180709
US-2020181040-A1	Fused-ring alkane fuel and photocatalytic preparation process thereof	20180709

PMID	Publication Date	Title	Journal
21391118	20110301	Synthesis of syn-4,6-dimethyldodecanal, the male sex pheromone and trail-following pheromone of two species of the termite Zootermopsis	Natural product research

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GHS Hazard Statement:	H227 (100%): Combustible liquid [Warning Flammable liquids]; H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]; H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]; H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement:	P210, P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	156
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	124.088815002
Formal Charge:	0
Heavy Atom Count:	9
Hydrogen Bond Acceptor Count:	1
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	124.088815002
Rotatable Bond Count:	0
Topological Polar Surface Area:	17.1
Undefined Atom Stereocenter Count:	1
Undefined Bond Stereocenter Count:	0
XLogP3:	1.2