2-Cyclobutylpropane-1,3-diol

CAT: 0926-BDA73118-01Size: 50 mgDry Ice: NoHazardous: No

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CAT#:0926-BDA73118-01Size:50 mg

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CAS Number

76731-18-5

MDL Number

MFCD28122739

Smiles

C1CC (C1) C (CO) CO

Molecular Formula

C7H14O2

Molecular Weight

130.18 g/mol

Controlled

Chemical Information

2-Cyclobutylpropane-1,3-diol

CAS Number	76731-18-5
PubChem CID	23344549
IUPAC Name	2-cyclobutylpropane-1,3-diol
Molecular Formula	C7H14O2
Molecular Weight	130.18
XLogP	0.8
Topological Polar Surface Area	40.5
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	3
Heavy Atom Count	9
Formal Charge	0
Complexity	75

SMILES

C1CC(C1)C(CO)CO

InChI

InChI=1S/C7H14O2/c8-4-7(5-9)6-2-1-3-6/h6-9H,1-5H2

InChIKey

DCYXFUZHSKLYQC-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 76731-18-5

CID: 23344549

Formula: C7H14O2

MW: 130.18

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	130.18
XLogP3	0.8
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	3
Exact Mass	130.099379685
Monoisotopic Mass	130.099379685
Topological Polar Surface Area	40.5 Å²
Heavy Atom Count	9
Formal Charge	0
Complexity	75
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes