AG002Y4D

29346-20-1 | 2,4,6-Cycloheptatrien-1-one, 2,3-dihydroxy-5-(1-methylethyl)-

AG002Y4D

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CAS Number	29346-20-1
Catalog Number	AG002Y4D(AGN-PC-0O8NVK)
Chemical Name	2,4,6-Cycloheptatrien-1-one, 2,3-dihydroxy-5-(1-methylethyl)-
IUPAC Name	2,3-dihydroxy-6-propan-2-ylcyclohepta-2,4,6-trien-1-one
InChI	InChI=1S/C10H12O3/c1-6(2)7-3-4-8(11)10(13)9(12)5-7/h3-6H,1-2H3,(H2,11,12,13)
InChI Key	HVGNSPLLPQWYGC-UHFFFAOYSA-N
MDL Number	MFCD27948886
Molecular Formula	C10H12O3
Molecular Weight	180.2005
NSC Number	18806
SMILES	CC(C)c1ccc(O)c(O)c(=O)c1
UNII	UW241P2H16
Synonyms	2,7-dihydroxy-4-(methylethyl)-2,4,6-cycloheptatrien-1-one, beta-thujaplicinol, 29346-20-1, beta-Thujaplicinol, 2,3-Dihydroxy-5-isopropylcyclohepta-2,4,6-trienone, 2,4,6-Cycloheptatrien-1-one, 2,3-dihydroxy-5-(1-methylethyl)-, 4356-35-8, NSC18806, 2,7-Dihydroxy-4-isopropylcyclohepta-2,4,6-trien-1-one, UNII-UW241P2H16, UW241P2H16, AK170519, 2,3-Dihydroxy-5-(1-methylethyl)-2,4,6-cycloheptatrien-1-one, 2,7-Dihydroxy-4-(Propan-2-Yl)cyclohepta-2,4,6-Trien-1-One, 2,4,6-Cycloheptatrien-1-one, 2,7-dihydroxy-4-(1-methylethyl)-, 2,3-dihydroxy-6-propan-2-ylcyclohepta-2,4,6-trien-1-one, hydroxytropolone, 3, NSC 18806, .beta.-Thujaplicinol, AC1L2ICE, AC1Q6BWW, SCHEMBL524720, Cycloheptatrien-1-one, 2,7-dihydroxy-4-isopropyl-, CHEMBL550937, SCHEMBL16749031, BDBM33411, CTK0I4708, CTK4I7453, HVGNSPLLPQWYGC-UHFFFAOYSA-, 2,3-dihydroxy-6-isopropyl-cyclohepta-2,4,6-trien-1-one, DTXSID70195876, 2,7-dihydroxy-4-isopropyltropone, ZINC5447539, MFCD27948886, NSC#18806, NSC-18806, DS-7587, FCH3813887, SB21835, KS-0000082U, CS-0052170, CYCLOHEPTATRIEN-1-ONE, 7-DIHYDROXY-4-ISOPROPYL, 2,7-dihydroxy-4-isopropyl-cyclohepta-2,4,6-trien-1-one, 2,4,6-Cycloheptatrien-1-one, 2,7-dihydroxy-4-(1-methylethyl)- (9CI), InChI=1/C10H12O3/c1-6(2)7-3-4-8(11)10(13)9(12)5-7/h3-6H,1-2H3,(H2,11,12,13), .gamma.-Thujaplicin, 5-Isopropyltropolone, CID72605, AR-1D5213, C10-H12-O3, 2,7-dihydroxy-4-isopropylcyclohepta-2,4,6-trienone, 4726-22-1, BTP, JTH,

Complexity	319
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	180.079g/mol
Formal Charge	0
Heavy Atom Count	13
Hydrogen Bond Acceptor Count	3
Hydrogen Bond Donor Count	2
Isotope Atom Count	0
Molecular Weight	180.203g/mol
Monoisotopic Mass	180.079g/mol
Rotatable Bond Count	1
Topological Polar Surface Area	57.5A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	1.5

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302-H315-H319-H335
Packing Group
Precautionary statements	P261-P305+P351+P338
UN Code

Certificate of Analysis

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