CAS 4430-31-3 | Octahydrocoumarin | CAS Number 4430-31-3

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4430-31-3 | Octahydrocoumarin

CAS No: 4430-31-3 Catalog No: AG003ALR MDL No:

Product Description

Catalog Number:

AG003ALR

Chemical Name:

Octahydrocoumarin

CAS Number:

4430-31-3

Molecular Formula:

C9H14O2

Molecular Weight:

154.2063

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:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

154.099g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

154.209g/mol

Monoisotopic Mass:

154.099g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

26.3A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

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