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1-(Acetyloxy)-2-hydroxy-4-heptadecanone

CAT: 0572-TRC-A667730-100MGSize: 100 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-A667730-100MGSize:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
25346-19-4
Hazard Statement
No Data Available
Smiles
CCCCCCCCCCCCCC(=O)CC(O)COC(=O)C
Molecular Formula
C19 H36 O4
Molecular Weight
328.487
InChI
InChI=1S/C19H36O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-18(21)15-19(22)16-23-17(2)20/h19,22H,3-16H2,1-2H3
Additionnal Information
IUPAC name: (2-hydroxy-4-oxoheptadecyl) acetate
Shipping Conditions
Room Temperature

Chemical Information

1-(Acetyloxy)-2-hydroxy-4-heptadecanone
CAS Number25346-19-4
PubChem CID56968447
IUPAC Name(2-hydroxy-4-oxoheptadecyl) acetate
Molecular FormulaC19H36O4
Molecular Weight328.5
XLogP5.4
Topological Polar Surface Area63.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count17
Heavy Atom Count23
Formal Charge0
Complexity302
SMILES
CCCCCCCCCCCCCC(=O)CC(COC(=O)C)O
InChI
InChI=1S/C19H36O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-18(21)15-19(22)16-23-17(2)20/h19,22H,3-16H2,1-2H3
InChIKey
QXUWBQTYDJKJEM-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 1-(Acetyloxy)-2-hydroxy-4-heptadecanone
CAS: 25346-19-4
CID: 56968447
Formula: C19H36O4
MW: 328.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight328.5
XLogP35.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count17
Exact Mass328.26135963
Monoisotopic Mass328.26135963
Topological Polar Surface Area63.6 Ų
Heavy Atom Count23
Formal Charge0
Complexity302
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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