2-Benzylcyclohexanone - CAS 946-33-8

Catalog:	BB041438
Product Name:	2-Benzylcyclohexanone
CAS:	946-33-8
Synonyms:	2-benzylcyclohexan-1-one

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Computed Properties

IUPAC Name:	2-benzylcyclohexan-1-one
Description:	2-Benzylcyclohexanone (CAS# 946-33-8) is used in method for preparing an amine-free metal derivatives using polymer immobilized reagent.
Molecular Weight:	188.27
Molecular Formula:	C13H16O
Canonical SMILES:	C1CCC(=O)C(C1)CC2=CC=CC=C2
InChI:	InChI=1S/C13H16O/c14-13-9-5-4-8-12(13)10-11-6-2-1-3-7-11/h1-3,6-7,12H,4-5,8-10H2
InChI Key:	CUYLPYBYCYQGCE-UHFFFAOYSA-N
Boiling Point:	103-105 ℃ / 0.2 mmHg (lit.)
Density:	1.038 g/cm³
Appearance:	Colorless to yellow liquid
MDL:	MFCD00051455
LogP:	2.98840

Publication Number	Title	Priority Date
US-2021188827-A1	Atm kinase inhibitors and compositions and methods of use thereof	20191204
WO-2021113506-A1	Atm kinase inhibitors and compositions and methods of use thereof	20191204
KR-20190031645-A	Novel compound and organic electroluminescent divice including the same	20170918
CN-107365986-A	A kind of tin plating technique of chemical tin inorganic agent and application the chemical tin inorganic agent	20170711
CN-107365986-B	A kind of chemical tin inorganic agent and the tin plating technique using the chemical tin inorganic agent	20170711

PMID	Publication Date	Title	Journal
18827463	20081001	[Thermodynamically controlled deracemization utilizing inclusion complexation]	Yakugaku zasshi : Journal of the Pharmaceutical Society of Japan

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GHS Hazard Statement:	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement:	P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	191
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	188.120115130
Formal Charge:	0
Heavy Atom Count:	14
Hydrogen Bond Acceptor Count:	1
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	188.120115130
Rotatable Bond Count:	2
Topological Polar Surface Area:	17.1 Å²
Undefined Atom Stereocenter Count:	1
Undefined Bond Stereocenter Count:	0
XLogP3:	2.9