Octahydroisobenzofuran

CAT: 0572-TRC-O585460-5GSize: 5 gDry Ice: NoHazardous: No

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CAT#:0572-TRC-O585460-5GSize:5 g

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CAS Number

4743-54-8

Hazard Statement

No Data Available

Smiles

O1CC2CCCCC2C1

Molecular Formula

C8H14O

Molecular Weight

126.2

Chemical Information

Octahydroisobenzofuran

CAS Number	4743-54-8
PubChem CID	549024
IUPAC Name	1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran
Molecular Formula	C8H14O
Molecular Weight	126.20
XLogP	1.9
Topological Polar Surface Area	9.2
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	0
Heavy Atom Count	9
Formal Charge	0
Complexity	88

SMILES

C1CCC2COCC2C1

InChI

InChI=1S/C8H14O/c1-2-4-8-6-9-5-7(8)3-1/h7-8H,1-6H2

InChIKey

HGQBCKVFVUCIML-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 4743-54-8

CID: 549024

Formula: C8H14O

MW: 126.20

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	126.20
XLogP3	1.9
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	0
Exact Mass	126.104465066
Monoisotopic Mass	126.104465066
Topological Polar Surface Area	9.2 Å²
Heavy Atom Count	9
Formal Charge	0
Complexity	88.7
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	2
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes