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42027-23-6

42027-23-6 | Pentane-2,3-diol

CAS No: 42027-23-6 Catalog No: AG0038QQ MDL No:MFCD00474530

Product Description

Catalog Number:
AG0038QQ
Chemical Name:
Pentane-2,3-diol
CAS Number:
42027-23-6
Molecular Formula:
C5H12O2
Molecular Weight:
104.1476
MDL Number:
MFCD00474530
IUPAC Name:
pentane-2,3-diol
InChI:
InChI=1S/C5H12O2/c1-3-5(7)4(2)6/h4-7H,3H2,1-2H3
InChI Key:
XLMFDCKSFJWJTP-UHFFFAOYSA-N
SMILES:
CCC(C(O)C)O
EC Number:
255-632-1

Properties

Complexity:
45.3  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
104.084g/mol
Formal Charge:
0
Heavy Atom Count:
7  
Hydrogen Bond Acceptor Count:
2  
Hydrogen Bond Donor Count:
2  
Isotope Atom Count:
0
Molecular Weight:
104.149g/mol
Monoisotopic Mass:
104.084g/mol
Rotatable Bond Count:
2  
Topological Polar Surface Area:
40.5A^2
Undefined Atom Stereocenter Count:
2  
Undefined Bond Stereocenter Count:
0
XLogP3:
0.3  

Literature

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Urinary excretion of 2-methyl-2,3-butanediol and 2,3-pentanediol in patients with disorders of propionate and methylmalonate metabolism. Clinica chimica acta; international journal of clinical chemistry 19870615

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