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2,4-Pentanediol

Catalog Number
ACM625694-1
Product Name
2,4-Pentanediol
Structure
CAS
625-69-4
Category
Monomers
Synonyms
Pentane-2,4-diol
IUPAC Name
pentane-2,4-diol
Molecular Weight
104.15
Molecular Formula
C5H12O2
Canonical SMILES
CC(CC(C)O)O
InChI
InChI=1S/C5H12O2/c1-4(6)3-5(2)7/h4-7H,3H2,1-2H3
InChI Key
GTCCGKPBSJZVRZ-UHFFFAOYSA-N
Boiling Point
199.0 °C
Complexity
39
Covalently-Bonded Unit Count
1
Defined Atom Stereocenter Count
0
EC Number
210-907-5
Exact Mass
104.0837
Formal Charge
0
Heavy Atom Count
8
Hydrogen Bond Acceptor Count
2
Hydrogen Bond Donor Count
2
Isotope Atom Count
0
MeSH Entry Terms
2,4-pentanediol;2,4-pentanediol, (R*,R*)-isomer;2,4-pentanediol, (R*,S*)-isomer
Monoisotopic Mass
104.0837
NSC Number
53505;13528
Rotatable Bond Count
2
Topological Polar Surface Area
40.5 Ų
UNII
92H536ZDXF
XLogP3
0.1
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