3-Methyl-1,5-pentanediol

CAT: 0127-OR936911-01Size: 100 gDry Ice: NoHazardous: No

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CAT#:0127-OR936911-01Size:100 g

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CAS Number

4457-71-0

MDL Number

MFCD00039547

Purity

98%

Smiles

CC(CCO)CCO

Chemical Information

3-Methyl-1,5-pentanediol

CAS Number	4457-71-0
PubChem CID	20524
IUPAC Name	3-methylpentane-1,5-diol
Molecular Formula	C6H14O2
Molecular Weight	118.17
XLogP	0.3
Topological Polar Surface Area	40.5
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	4
Heavy Atom Count	8
Formal Charge	0
Complexity	39

SMILES

CC(CCO)CCO

InChI

InChI=1S/C6H14O2/c1-6(2-4-7)3-5-8/h6-8H,2-5H2,1H3

InChIKey

SXFJDZNJHVPHPH-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 4457-71-0

CID: 20524

Formula: C6H14O2

MW: 118.17

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	118.17
XLogP3	0.3
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	4
Exact Mass	118.099379685
Monoisotopic Mass	118.099379685
Topological Polar Surface Area	40.5 Å²
Heavy Atom Count	8
Formal Charge	0
Complexity	39.8
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

Catalog	Name
sc-231829	3-Methyl-1,5-pentanediol
TRC-P273405-25G	1,5-Pentanediol
423671-01	3-Amino-1,5-pentanediol
TRC-A615558-2.5G	5-Amino-4-methyl-1,4-pentanediol
E8236	1,5-pentanediol-d10
04260-25	1,5-Pentanediol dimethacrylate
sc-223093	1,5-Pentanediol diacetate
P04040	1,5-Pentanediol 97%
423457-01	3-[ (Phenylmethyl) amino]-1,5-pentanediol
TRC-P327170-25MG	3-[(Phenylmethyl)amino]-1,5-pentanediol