Cas no 13139-94-1 (2-oxononanoic acid)

2-Oxononanoic acid is a nine-carbon keto acid with the molecular formula C9H16O3. It features a carbonyl group at the second carbon position, making it a reactive intermediate in organic synthesis and biochemical processes. This compound is particularly valuable in the production of flavor and fragrance compounds due to its ability to undergo condensation and oxidation reactions. Its structural properties also make it useful in studying metabolic pathways, such as fatty acid degradation. The compound exhibits moderate solubility in organic solvents and can serve as a precursor for more complex molecules. Its stability and reactivity profile make it a practical choice for research and industrial applications.

2-oxononanoic acid structure

Product Name:2-oxononanoic acid

CAS No:13139-94-1

MF:C₉H₁₆O₃

MW:172.221543312073

CID:231622

PubChem ID:259793

Update Time:2025-06-07

2-oxononanoic acid Chemical and Physical Properties

Names and Identifiers

- Nonanoic acid, 2-oxo-
- 2-Ketopelargonic acid
- 2-oxononanoic acid
- 2-oxo-nonanoic acid
- 2-Oxononansaeure
- 2-Oxo-nonansaeure
- 2-Oxo-pelargonsaeure
- AC1L61UJ
- AC1Q5BXQ
- CHEBI:55523
- CTK0I3399
- NCIOpen2_001286
- n-heptanoyl acetic acid
- NSC90358
- A901107
- SHDOPXQMNJDYDK-UHFFFAOYSA-N
- Nonanoic acid, oxo-
- NSC 90358
- oxononanoic acid
- 13139-94-1
- SCHEMBL3016254
- DTXSID90293520
- LMFA01060022
- 2-oxononanoicacid
- EN300-128962
- Q27124340
- NSC-90358
- Inchi： 1S/C9H16O3/c1-2-3-4-5-6-7-8(10)9(11)12/h2-7H2,1H3,(H,11,12)
- InChI Key： SHDOPXQMNJDYDK-UHFFFAOYSA-N
- SMILES： O=C(C(=O)O)CCCCCCC

Computed Properties

Exact Mass: 172.10998
Monoisotopic Mass: 172.11
Isotope Atom Count: 0
Hydrogen Bond Donor Count: 1
Hydrogen Bond Acceptor Count: 3
Heavy Atom Count: 12
Rotatable Bond Count: 7
Complexity: 152
Covalently-Bonded Unit Count: 1
Defined Atom Stereocenter Count: 0
Undefined Atom Stereocenter Count : 0
Defined Bond Stereocenter Count: 0
Undefined Bond Stereocenter Count: 0
XLogP3: 2.7
Topological Polar Surface Area: 54.4?2

Experimental Properties

Density: 1.02
Boiling Point: 254.9°Cat760mmHg
Flash Point: 122.2°C
Refractive Index: 1.449
PSA: 54.37
LogP: 2.00060
Vapor Pressure: 0.0±1.1 mmHg at 25°C

2-oxononanoic acid Security Information

Signal Word：warning
Hazard Statement： H303+H313+H333
Warning Statement： P264+P280+P305+P351+P338+P337+P313
Safety Instruction： H303+H313+H333
Storage Condition：storage at -4℃ (1-2weeks), longer storage period at -20℃ (1-2years)

2-oxononanoic acid Pricemore >>

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