AG001WDZ

16587-71-6 | Cyclohexanone, 4-(1,1-dimethylpropyl)-

AG001WDZ

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CAS Number	16587-71-6
Catalog Number	AG001WDZ(AGN-PC-0JKJR3)
Chemical Name	Cyclohexanone, 4-(1,1-dimethylpropyl)-
EC Number	240-642-0
IUPAC Name	4-(2-methylbutan-2-yl)cyclohexan-1-one
InChI	InChI=1S/C11H20O/c1-4-11(2,3)9-5-7-10(12)8-6-9/h9H,4-8H2,1-3H3
InChI Key	DCSKAMGZSIRJAQ-UHFFFAOYSA-N
MDL Number	MFCD00013798
Molecular Formula	C11H20O
Molecular Weight	168.2759
NSC Number	21167
SMILES	CCC(C)(C)C1CCC(=O)CC1
UNII	5380BWU79X
Synonyms	16587-71-6, 4-(tert-Pentyl)cyclohexanone, 4-tert-Amylcyclohexanone, 4-tert-Pentylcyclohexanone, Cyclohexanone, 4-(1,1-dimethylpropyl)-, 4-(2-methylbutan-2-yl)cyclohexan-1-one, 4-(1,1-Dimethylpropyl)cyclohexanone, CYCLOHEXANONE, 4-tert-PENTYL-, Orivone, NSC 21167, UNII-5380BWU79X, EINECS 240-642-0, MFCD00013798, BRN 2240475, 4-(tert-Pentyl)-cyclohexanone, AI3-39162, DCSKAMGZSIRJAQ-UHFFFAOYSA-N, 5380BWU79X, NSC21167, 4-(1,1-dimethylpropyl)-1-cyclohexanone, p-tert-Amylcyclohexanone, 4-tert-pentyl-cyclohexanone, AC1L1EA4, DSSTox_CID_27127, DSSTox_RID_82134, DSSTox_GSID_47127, 4-07-00-00096 (Beilstein Handbook Reference), SCHEMBL112039, CHEMBL3182470, DTXSID4047127, CTK4D2195, Cyclohexanone,1-dimethylpropyl)-, DCSKAMGZSIRJAQ-UHFFFAOYSA-, WLN: L6VTJ DX2&1&1, ZINC1577479, Tox21_302460, 4-(2-Methyl-sec-butyl)cyclohexanone, 8426AA, ANW-63912, NSC-21167, AKOS000119101, MCULE-6758199445, NE10737, 4-(TERT.-PENTYL)-CYCLOHEXANONE, Cyclohexanone,4-(1,1-dimethylpropyl)-, 4-(1,1-dimethylpropyl)cyclohexan-1-one, NCGC00256850-01, AJ-27408, AN-17472, CJ-25061, LS-57347, CAS-16587-71-6, DB-043630, TC-152657, FT-0619517, ST24032718, ST50406892, W-110436, I14-50155, Z1250132538, InChI=1/C11H20O/c1-4-11(2,3)9-5-7-10(12)8-6-9/h9H,4-8H2,1-3H3, 4-t-amylcyclohexanone, C11H20O, 4 - tert - pentylcyclohexanone, CID27941, C11-H20-O,

Complexity	160
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	168.151g/mol
Formal Charge	0
Heavy Atom Count	12
Hydrogen Bond Acceptor Count	1
Hydrogen Bond Donor Count	0
Isotope Atom Count	0
Molecular Weight	168.28g/mol
Monoisotopic Mass	168.151g/mol
Rotatable Bond Count	2
Topological Polar Surface Area	17.1A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	2.9

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class	9
Hazard statements	H315-H319-H411
Packing Group	Ⅲ
Precautionary statements	P273-P305+P351+P338
UN Code	UN 3077

Certificate of Analysis

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