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Octahydrocoumarin

CAS No.:
4430-31-3
Catalog Number:
AG003ALR
Molecular Formula:
C9H14O2
Molecular Weight:
154.2063
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Product Description
Catalog Number:
AG003ALR
Chemical Name:
Octahydrocoumarin
CAS Number:
4430-31-3
Molecular Formula:
C9H14O2
Molecular Weight:
154.2063
MDL Number:
MFCD00221714
IUPAC Name:
3,4,4a,5,6,7,8,8a-octahydrochromen-2-one
InChI:
InChI=1S/C9H14O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h7-8H,1-6H2
InChI Key:
MSFLYJIWLHSQLG-UHFFFAOYSA-N
SMILES:
O=C1CCC2C(O1)CCCC2
EC Number:
224-623-4
FEMA Number:
3791
Properties
Complexity:
165  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
154.099g/mol
Formal Charge:
0
Heavy Atom Count:
11  
Hydrogen Bond Acceptor Count:
2  
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
154.209g/mol
Monoisotopic Mass:
154.099g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
26.3A^2
Undefined Atom Stereocenter Count:
2  
Undefined Bond Stereocenter Count:
0
XLogP3:
1.9  
Literature
Title Journal
4-(4-Chloro-phen-yl)-7,7-dimethyl-7,8-dihydro-4H-1-benzopyran-2,5(3H,6H)-dione. Acta crystallographica. Section E, Structure reports online 20100101
4-(4-Methoxy-phen-yl)-7,7-dimethyl-5-oxo-5,6,7,8-tetra-hydrochromene-2,5-dione. Acta crystallographica. Section E, Structure reports online 20091201
Properties