AG00362B

504-20-1 | 2,6-Dimethyl-2,5-heptadien-4-one

AG00362B

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CAS Number	504-20-1
Catalog Number	AG00362B(AGN-PC-00BDYY)
Chemical Name	2,6-Dimethyl-2,5-heptadien-4-one
EC Number	207-986-3
IUPAC Name	2,6-dimethylhepta-2,5-dien-4-one
InChI	InChI=1S/C9H14O/c1-7(2)5-9(10)6-8(3)4/h5-6H,1-4H3
InChI Key	MTZWHHIREPJPTG-UHFFFAOYSA-N
MDL Number	MFCD00008901
Molecular Formula	C9H14O
Molecular Weight	138.2069
RTECS Number	MI5500000
SMILES	CC(C)=CC(C=C(C)C)=O
UN Number	1993
UNII	8F20OEI0MV
Synonyms	diisopropylideneacetone, phorone, 2,6-Dimethyl-2,5-heptadien-4-one, 504-20-1, PHORONE, 2,6-Dimethylhepta-2,5-dien-4-one, Foron, Diisobutenyl ketone, Diisopropylidene acetone, 2,5-Heptadien-4-one, 2,6-dimethyl-, Phoron, Phoron [German], s-Diisopropylidene acetone, sym-Diisopropylidene acetone, diisopropylideneacetone, UNII-8F20OEI0MV, NSC 38718, 2,6-dimethyl-hepta-2,5-dien-4-one, CCRIS 4350, EINECS 207-986-3, 2,6-Dimethyl-2,5-heptadiene-4-one, BRN 1699751, 8F20OEI0MV, AI3-00047, CHEBI:35572, MTZWHHIREPJPTG-UHFFFAOYSA-N, 2,5-heptadien-4-one, WLN: 1Y1&U1V1UY1&1, DSSTox_CID_1584, ACMC-209u2n, DSSTox_RID_76220, DSSTox_GSID_21584, 4-01-00-03564 (Beilstein Handbook Reference), SCHEMBL157728, AC1L1V75, CHEMBL2766015, DTXSID1021584, CTK3J6821, NSC38718, ZINC5158492, Tox21_201097, ANW-43245, BBL100361, MFCD00008901, NSC-38718, NSC403517, STL554155, AKOS015841777, ACN-055521, CM14091, CS-W018571, GS-4453, NSC-403517, RTR-018015, NCGC00248921-01, NCGC00258649-01, AJ-53357, AK-35357, AN-21440, BR-35357, CAS-504-20-1, CJ-12474, LS-74227, QC-10782, SC-83781, SY026937, ST2409215, TR-018015, 2,6-Dimethyl-2,5-heptadien-4-one, 95%, 4CH-014872, FT-0698485, W6572, MFCD00008901 (95%), S-1684, I14-48336, InChI=1/C9H14O/c1-7(2)5-9(10)6-8(3)4/h5-6H,1-4H, 2, 2,6-dimethyl-, C9H14O, C9-H14-O, CID10438, NA1993, UN1993, 2,6-dimethyl-2,5- heptadien-4-one, C018637, N/A,

Complexity	157
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	138.104g/mol
Formal Charge	0
Heavy Atom Count	10
Hydrogen Bond Acceptor Count	1
Hydrogen Bond Donor Count	0
Isotope Atom Count	0
Molecular Weight	138.21g/mol
Monoisotopic Mass	138.104g/mol
Rotatable Bond Count	2
Topological Polar Surface Area	17.1A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	2.8

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H315-H319-H335
Packing Group
Precautionary statements	P261-P305+P351+P338
UN Code

Certificate of Analysis

Lot Number