3D Mol Similar

2-ETHYLHEPTANOIC ACID

: Iupac Name：2-ethylheptanoic acid; CAS No.: 3274-29-1; Molecular Weight：158.23802; Modify Date.: 2023-02-09 16:31; Introduction:
Xi-2-Ethylheptanoic acid is a medium-chain fatty acid.
View more+

Request For Quotation

1. Names and Identifiers

: 1.1 Name; 2-ETHYLHEPTANOIC ACID; 1.2 Synonyms; 221-902-2 2-Aethyl-heptansaeure 2-ethylenanthic acid 2-ethyl-heptanoic acid 2-ethyl-heptanoicaci 2-Ethylheptansaure 2-Ethyl-oenanthsaeure 3-Octanecarboxylic acid EINECS 221-902-2 Heptanoic acid, 2-ethyl- Heptanoic acid,2-ethyl MFCD02258626 ξ-2-Ethylheptanoic acid; View all

1.3 CAS No.: 3274-29-1

1.4 CID: 18648

1.5 EINECS(EC#): 221-902-2

1.6 Molecular Formula: C9H18O2 (isomer)

1.7 Inchi: InChI=1S/C9H18O2/c1-3-5-6-7-8(4-2)9(10)11/h8H,3-7H2,1-2H3,(H,10,11)

1.8 InChIkey: DYWSVUBJGFTOQC-UHFFFAOYSA-N

1.9 Canonical Smiles: CCCCCC(CC)C(=O)O

1.10 Isomers Smiles: CCCCCC(CC)C(=O)O

2. Properties

2.1 Density: 0.919

2.1 Boiling point: 253.4°Cat760mmHg

2.1 Refractive index: 1.439

2.1 Flash Point: 129.7°C

2.1 Precise Quality: 158.13100

2.1 PSA: 37.30000

2.1 logP: 2.67750

2.1 pKa: 4.82±0.25(Predicted)

3. Synthesis Route

3274-29-1Total: 9 Synthesis Route

817-60-7

3274-29-1 5 Suppliers

Literatures:
Ji, Hongbing; Mizugaki, Tomoo; Ebitani, Kohki; Kaneda, Kiyotomi Tetrahedron Letters, 2002 , vol. 43, # 40 p. 7179 - 7183
Yield: ~80%

817-60-7

27649-40-7

3274-29-1 5 Suppliers

Literatures:
Kowalczyk; Skarzewski Polish Journal of Chemistry, 2002 , vol. 76, # 10 p. 1413 - 1417
Yield: ~2%

5408-35-5

3274-29-1 5 Suppliers

Literatures:
Volwiler; Tabern Journal of the American Chemical Society, 1936 , vol. 58, p. 1352 Chem. Zentralbl., 1935 , vol. 106, # I p. 1271
Yield: null

View all

4. Precursor and Product

precursor:

817-60-7

111-66-0

124-38-9

5408-35-5

111-67-1

111-65-9

201230-82-2

74888-93-0

product :

817-60-7

5. Other Information

5.0 Uses: 2-Ethylheptanoic Acid is used in the preparation of prostaglandin which is for for promoting bone growth

5.1 Manufacturing Info: Heptanoic acid, 2-ethyl-: ACTIVE

6. Computational chemical data

Molecular Weight: 158.23802g/mol
Molecular Formula: C₉H₁₈O₂
Compound Is Canonicalized: True
XLogP3-AA: null
Exact Mass: 158.130679813
Monoisotopic Mass: 158.130679813
Complexity: 110
Rotatable Bond Count: 6
Hydrogen Bond Donor Count: 1
Hydrogen Bond Acceptor Count: 2
Topological Polar Surface Area: 37.3
Heavy Atom Count: 11
Defined Atom Stereocenter Count: 0
Undefined Atom Stereocenter Count: 1
Defined Bond Stereocenter Count: 0
Undefined Bond Stereocenter Count: 0
Isotope Atom Count: 0
Covalently-Bonded Unit Count: 1
CACTVS Substructure Key Fingerprint: AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAADQCAgAACCAAAAgAIAACQCAAAAAAAAAAAAAEAAAAAABIAAAAAQAAEAAAAAAGIyOCOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==