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5-Ethyl-6-hydroxyhexanoic Acid

CAT: 0572-TRC-E678615-50MGSize: 50 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-E678615-50MGSize:50 mg
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CAS Number
86476-35-9
Synonyms
5-(Hydroxymethyl)heptanoic Acid;
Hazard Statement
Harmful if swallowed.
Smiles
OCC(CC)CCCC(O)=O
Molecular Formula
C8H16O3
Molecular Weight
160.21
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

5-Ethyl-6-hydroxyhexanoic Acid
CAS Number86476-35-9
PubChem CID88237450
IUPAC Name5-(hydroxymethyl)heptanoic acid
Molecular FormulaC8H16O3
Molecular Weight160.21
XLogP0.9
Topological Polar Surface Area57.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count6
Heavy Atom Count11
Formal Charge0
Complexity112
SMILES
CCC(CCCC(=O)O)CO
InChI
InChI=1S/C8H16O3/c1-2-7(6-9)4-3-5-8(10)11/h7,9H,2-6H2,1H3,(H,10,11)
InChIKey
RRVVDZINAQAKOW-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 5-Ethyl-6-hydroxyhexanoic Acid
CAS: 86476-35-9
CID: 88237450
Formula: C8H16O3
MW: 160.21
Interactive 3D Structure
Loading 3D structure...
Computed Properties
PropertyValue
Molecular Weight160.21
XLogP30.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count6
Exact Mass160.109944368
Monoisotopic Mass160.109944368
Topological Polar Surface Area57.5 Ų
Heavy Atom Count11
Formal Charge0
Complexity112
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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