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Methyl butyrate

CAT: 0572-TRC-M295045-50GSize: 50 gDry Ice: NoHazardous: Yes
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CAT#:0572-TRC-M295045-50GSize:50 g
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
623-42-7
Synonyms
Butyric acid methylester
Hazard Statement
Highly flammable liquid and vapour; UN number: UN1237; Packing Group: II
Purity
>95% (GC)
Smiles
CCCC(=O)OC
Molecular Formula
C5 H10 O2
Molecular Weight
102.13
InChI
InChI=1S/C5H10O2/c1-3-4-5(6)7-2/h3-4H2,1-2H3
Additionnal Information
IUPAC name: methyl butanoate
Shipping Conditions
Room Temperature
Storage Conditions
+20°C

Chemical Information

Methyl butyrate

Methyl butyrate is a fatty acid ester.

CAS Number623-42-7
PubChem CID12180
IUPAC Namemethyl butanoate
Molecular FormulaC5H10O2
Molecular Weight102.13
XLogP1.3
Topological Polar Surface Area26.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count3
Heavy Atom Count7
Formal Charge0
Complexity59
SMILES
CCCC(=O)OC
InChI
InChI=1S/C5H10O2/c1-3-4-5(6)7-2/h3-4H2,1-2H3
InChIKey
UUIQMZJEGPQKFD-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Methyl butyrate
CAS: 623-42-7
CID: 12180
Formula: C5H10O2
MW: 102.13
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight102.13
XLogP31.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count3
Exact Mass102.068079557
Monoisotopic Mass102.068079557
Topological Polar Surface Area26.3 Ų
Heavy Atom Count7
Formal Charge0
Complexity59.1
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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