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Ethyl 2-Ethylhexanoate

CAT: 0572-TRC-E918740-1GSize: 1 gDry Ice: NoHazardous: No
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CAT#:0572-TRC-E918740-1GSize:1 g
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2983-37-1
Synonyms
Ethyl alpha-Ethylcaproate; Irotyl
Hazard Statement
No Data Available
Smiles
CCCCC(CC)C(=O)OCC
Molecular Formula
C10H20O2
Molecular Weight
172.26
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

Ethyl 2-ethylhexanoate

Ethyl 2-ethylhexanoate is a fatty acid ester.

CAS Number2983-37-1
PubChem CID102916
IUPAC Nameethyl 2-ethylhexanoate
Molecular FormulaC10H20O2
Molecular Weight172.26
XLogP3.3
Topological Polar Surface Area26.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count7
Heavy Atom Count12
Formal Charge0
Complexity121
SMILES
CCCCC(CC)C(=O)OCC
InChI
InChI=1S/C10H20O2/c1-4-7-8-9(5-2)10(11)12-6-3/h9H,4-8H2,1-3H3
InChIKey
YXAGIRHBJJLWHW-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Ethyl 2-ethylhexanoate
CAS: 2983-37-1
CID: 102916
Formula: C10H20O2
MW: 172.26
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight172.26
XLogP33.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count7
Exact Mass172.146329876
Monoisotopic Mass172.146329876
Topological Polar Surface Area26.3 Ų
Heavy Atom Count12
Formal Charge0
Complexity121
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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