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Butyl Butyryllactate

CAT: 0931-TN9739-01Size: 500 mgDry Ice: NoHazardous: No
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CAT#:0931-TN9739-01Size:500 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
7492-70-8
Target
Others
Related Pathways
Others
Purity
0.9973
Bioactivity
Butyl Butyryllactate is an aromatic aldehyde widely used in biochemical experiments and drug synthesis research.
Smiles
O=C(OC(C(=O)OCCCC)C)CCC
Molecular Formula
C11H20O4
Molecular Weight
216.27
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Butyl Butyryllactate

Butyl butyryllactate is a diester resulting from the formal condensation of the carboxy group of 2-(butanoyloxy)propanoic acid with butan-1-ol. It has a role as a flavouring agent and a plant metabolite. It is a butyrate ester and a diester. It is functionally related to a butan-1-ol and a 2-hydroxypropanoic acid.

CAS Number7492-70-8
PubChem CID24114
IUPAC Name(1-butoxy-1-oxopropan-2-yl) butanoate
Molecular FormulaC11H20O4
Molecular Weight216.27
XLogP2.5
Topological Polar Surface Area52.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count9
Heavy Atom Count15
Formal Charge0
Complexity201
SMILES
CCCCOC(=O)C(C)OC(=O)CCC
InChI
InChI=1S/C11H20O4/c1-4-6-8-14-11(13)9(3)15-10(12)7-5-2/h9H,4-8H2,1-3H3
InChIKey
NORZZKKLCYMBBF-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Butyl Butyryllactate
CAS: 7492-70-8
CID: 24114
Formula: C11H20O4
MW: 216.27
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight216.27
XLogP32.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count9
Exact Mass216.13615911
Monoisotopic Mass216.13615911
Topological Polar Surface Area52.6 Ų
Heavy Atom Count15
Formal Charge0
Complexity201
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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