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Butyl Palmitate

CAT: 0572-TRC-B113290-1GSize: 1 gDry Ice: NoHazardous: No
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CAT#:0572-TRC-B113290-1GSize:1 g
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
111-06-8
Hazard Statement
No Data Available
Purity
>95% (GC)
Smiles
CCCCCCCCCCCCCCCC(=O)OCCCC
Molecular Formula
C20 H40 O2
Molecular Weight
312.53
InChI
InChI=1S/C20H40O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-20(21)22-19-6-4-2/h3-19H2,1-2H3
Additionnal Information
IUPAC name: butyl hexadecanoate
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

Butyl palmitate

Butyl hexadecanoate is a hexadecanoate ester obtained by formal condensation of the carboxy group of hexadecanoic acid with the hydroxy group of butanol. It has a role as an insect repellent, an animal metabolite and a plant metabolite.

CAS Number111-06-8
PubChem CID8090
IUPAC Namebutyl hexadecanoate
Molecular FormulaC20H40O2
Molecular Weight312.5
XLogP8.7
Topological Polar Surface Area26.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count18
Heavy Atom Count22
Formal Charge0
Complexity226
SMILES
CCCCCCCCCCCCCCCC(=O)OCCCC
InChI
InChI=1S/C20H40O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-20(21)22-19-6-4-2/h3-19H2,1-2H3
InChIKey
GLYJVQDYLFAUFC-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Butyl palmitate
CAS: 111-06-8
CID: 8090
Formula: C20H40O2
MW: 312.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight312.5
XLogP38.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count18
Exact Mass312.302830514
Monoisotopic Mass312.302830514
Topological Polar Surface Area26.3 Ų
Heavy Atom Count22
Formal Charge0
Complexity226
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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