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52612-52-9

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Basic Information
CAS No.: 52612-52-9
Name: (1S-cis)-1-(2,2,6-Trimethylcyclohexyl)ethanone
Article Data: 5
Molecular Structure:
Molecular Structure of 52612-52-9 ((1S-cis)-1-(2,2,6-Trimethylcyclohexyl)ethanone)
Formula: C11H20O
Molecular Weight: 168.279
Synonyms: (1S,6S)-2,2,6-Trimethylcyclohexylmethyl ketone;
EINECS: 258-046-4
Density: 0.858g/cm3
Boiling Point: 216.6°C at 760 mmHg
Flash Point: 93.4°C
PSA: 17.07000
LogP: 3.03780
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    (1S-CIS)-1-(2,2,6-TRIMETHYLCYCLOHEXYL)ETHANONEAppearance:white crystalline powder Storage:Store in dry, dark and ventilated place Package:25KG drum Application:intermediate Transportation:by air, by sea, by express

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Specification

The (1S-cis)-1-(2, 2, 6-Trimethylcyclohexyl)ethanone, with the CAS registry number 52612-52-9, is also known as (1S, 6S)-2, 2, 6-Trimethylcyclohexylmethyl ketone. Its EINECS registry number is 258-046-4. This chemical's molecular formula is C11H20O and molecular weight is 168.2759. What's more, its IUPAC name is 1-[(1S, 6S)-2, 2, 6-Trimethylcyclohexyl]ethanone.

Physical properties about (1S-cis)-1-(2, 2, 6-Trimethylcyclohexyl)ethanone are: (1)XLogP3-AA: 3.3; (2)H-Bond Donor: 0; (3)H-Bond Acceptor: 1; (4)Rotatable Bond Count: 1; (5)Tautomer Count: 3; (6)Exact Mass: 168.151415; (7)MonoIsotopic Mass: 168.151415; (8)Topological Polar Surface Area: 17.1; (9)Heavy Atom Count: 12; (10)Formal Charge: 0; (11)Complexity: 181; (12)Isotope Atom Count: 0; (13)Defined Atom StereoCenter Count: 2; (14)Undefined Atom StereoCenter Count: 0; (15)Defined Bond StereoCenter Count: 0; (16)Undefined Bond StereoCenter Count: 0; (17)Covalently-Bonded Unit Count: 1.

You can still convert the following datas into molecular structure:
(1) Canonical SMILES: CC1CCCC(C1C(=O)C)(C)C
(2) Isomeric SMILES: C[C@H]1CCCC([C@H]1C(=O)C)(C)C
(3) InChI: InChI=1S/C11H20O/c1-8-6-5-7-11(3,4)10(8)9(2)12/h8,10H,5-7H2,1-4H3/t8-,
10+/m0/s1
(4) InChIKey: LGEFCQRTSXYJAD-WCBMZHEXSA-N