AG002IM4

20669-04-9 | 3,3-Dimethylpentan-2-one

AG002IM4

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CAS Number	20669-04-9
Catalog Number	AG002IM4(AGN-PC-0D1HWN)
Chemical Name	3,3-Dimethylpentan-2-one
IUPAC Name	3,3-dimethylpentan-2-one
InChI	InChI=1S/C7H14O/c1-5-7(3,4)6(2)8/h5H2,1-4H3
InChI Key	QSHJLBQLQVSEFV-UHFFFAOYSA-N
MDL Number	MFCD02181195
Molecular Formula	C7H14O
Molecular Weight	114.1855
SMILES	CCC(C(C)=O)(C)C
Synonyms	3,3-Dimethylpentan-2-one, 3,3-Dimethyl-2-pentanone, 20669-04-9, 2-Pentanone, 3,3-dimethyl-, tert-amyl methyl ketone, C2H5C(CH3)2COCH3, QSHJLBQLQVSEFV-UHFFFAOYSA-N, Methyl-tert.-amyl-keton, AC1L3HLC, Methyl tert-pentyl ketone, 2-Pentanone,3,3-dimethyl-, SCHEMBL269270, CTK4E4829, DTXSID40174714, ZINC2578023, 0596AB, ANW-64815, AKOS006279678, FS-5235, AJ-42725, TC-153560, 669D049, A814797, C7H14O, CID140738, ZINC02578023,

Complexity	92.6
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	114.104g/mol
Formal Charge	0
Heavy Atom Count	8
Hydrogen Bond Acceptor Count	1
Hydrogen Bond Donor Count	0
Isotope Atom Count	0
Molecular Weight	114.188g/mol
Monoisotopic Mass	114.104g/mol
Rotatable Bond Count	2
Topological Polar Surface Area	17.1A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	1.7

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class	3
Hazard statements	H225-H315-H319-H335
Packing Group	Ⅱ
Precautionary statements	P210-P233-P235-P240-P241-P242-P243-P260-P261-P264-P271-P280-P302+P352-P303+P361+P353-P304-P304+P340-P305+P351+P338-P312-P321-P332+P313-P337+P313-P340-P362-P370+P378-P403-P403+P233-P403+P235-P405-P501
UN Code	UN 1993

Certificate of Analysis

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