Structure Database (LMSD)
Common Name
heptane-1,2,3-triol
Systematic Name
heptane-1,2,3-triol
Synonyms
- 1,2,3-Heptanetriol
- 1,2,3-Trihydroxyheptane
- 1-butylglycerol
- 1-n-butylglycerol
LM ID
LMFA05000665
Formula
Exact Mass
Calculate m/z
148.109945
Sum Composition
Status
Active
3D model of heptane-1,2,3-triol
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
String Representations
InChiKey (Click to copy)
HXYCHJFUBNTKQR-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C7H16O3/c1-2-3-4-6(9)7(10)5-8/h6-10H,2-5H2,1H3
SMILES (Click to copy)
C(C)CCC(O)C(O)CO
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
10
Rings
0
Aromatic Rings
0
Rotatable Bonds
5
Van der Waals Molecular Volume
156.03
Topological Polar Surface Area
60.69
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
3
logP
0.75
Molar Refractivity
40.14
Admin
Created at
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Updated at
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