3D Mol Similar

3-Heptynoic acid, ethyl ester

: Iupac Name：ethyl hept-3-ynoate; CAS No.: 89216-44-4; Molecular Weight：154.21; Modify Date.: 2022-10-29 13:17

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1. Names and Identifiers

: 1.1 Name; 3-Heptynoic acid, ethyl ester; 1.2 Synonyms; ACMC-20lj5y CTK2J9603 DTXSID10648977 ETHYL HEPT-3-YNOATE

1.3 CAS No.: 89216-44-4

1.4 CID: 25185482

1.5 Molecular Formula: C9H14O2 (isomer)

1.6 Inchi: InChI=1S/C9H14O2/c1-3-5-6-7-8-9(10)11-4-2/h3-5,8H2,1-2H3

1.7 InChIkey: KLVNJGJGSNLJTH-UHFFFAOYSA-N

1.8 Canonical Smiles: CCCC#CCC(=O)OCC

1.9 Isomers Smiles: CCCC#CCC(=O)OCC

2. Properties

2.1 PSA: 26.30000

2.1 logP: 1.74310

3. Synthesis Route

89216-44-4Total: 2 Synthesis Route

7737-62-4 6 Suppliers

89216-44-4

Literatures:
Maity, Pradip; Lepore, Salvatore D. Journal of Organic Chemistry, 2009 , vol. 74, # 1 p. 158 - 162
Yield: ~76%

623-73-4 35 Suppliers

627-19-0 18 Suppliers

89216-44-4

Literatures:
Huhtasaari, Matti; Schaefer, Hans J.; Luftmann, Heinrich Acta Chemica Scandinavica, Series B: Organic Chemistry and Biochemistry, 1983 , vol. 37, # 6 p. 537 - 548
Yield: null

4. Computational chemical data

Molecular Weight: 154.21g/mol
Molecular Formula: C₉H₁₄O₂
Compound Is Canonicalized: True
XLogP3-AA: 2.2
Exact Mass: 154.099379685
Monoisotopic Mass: 154.099379685
Complexity: 171
Rotatable Bond Count: 4
Hydrogen Bond Donor Count: 0
Hydrogen Bond Acceptor Count: 2
Topological Polar Surface Area: 26.3
Heavy Atom Count: 11
Defined Atom Stereocenter Count: 0
Undefined Atom Stereocenter Count: 0
Defined Bond Stereocenter Count: 0
Undefined Bond Stereocenter Count: 0
Isotope Atom Count: 0
Covalently-Bonded Unit Count: 1
CACTVS Substructure Key Fingerprint: AAADccBwMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACACggAICCAAABABIEACQCAgAAAAAAAAAAAEAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

6. Realated Product Infomation

16930-95-3 ETHYL 2-HEPTYNOATE

30964-00-2 6-Heptynoic acid

1483-67-6 2-HEPTYNOIC ACID

59862-93-0 3-Heptynoic Acid

18937-78-5 METHYL 2-HEPTYNOATE

1198791-55-7 6-Heptynoic acid, 2-[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]-, (2R)-

1089330-78-8 Carbonic acid ethyl ester formylaminomethyl ester

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