2-Propylbutane-1,4-Diol

CAT: 1299-RG-P181543-01Size: 10 mgDry Ice: NoHazardous: No

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CAT#:1299-RG-P181543-01Size:10 mg

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CAS Number

62946-68-3

Synonyms

2-propylbutane-1,4-diol

Molecular Formula

C7H16O2

Molecular Weight

132.2

Target Alternative Name

Butanediol

Product Name Synonym

2-propylbutane-1,4-diol

Chemical Information

2-Propylbutane-1,4-diol

CAS Number	62946-68-3
PubChem CID	12508255
IUPAC Name	2-propylbutane-1,4-diol
Molecular Formula	C7H16O2
Molecular Weight	132.20
XLogP	0.9
Topological Polar Surface Area	40.5
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	5
Heavy Atom Count	9
Formal Charge	0
Complexity	54

SMILES

CCCC(CCO)CO

InChI

InChI=1S/C7H16O2/c1-2-3-7(6-9)4-5-8/h7-9H,2-6H2,1H3

InChIKey

LPEVSCRXBSHMOZ-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 62946-68-3

CID: 12508255

Formula: C7H16O2

MW: 132.20

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	132.20
XLogP3	0.9
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	5
Exact Mass	132.115029749
Monoisotopic Mass	132.115029749
Topological Polar Surface Area	40.5 Å²
Heavy Atom Count	9
Formal Charge	0
Complexity	54.9
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
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RG-B091603-01	[1,1'-Biphenyl]-4,4'-Diol
RG-A263306-01	4- (2- (Methylamino) Propyl) Benzene-1,2-Diol
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RG-A261284-01	4-Bromo-5-Fluorobenzene-1,2-Diol