3,3-Dimethyl-5-Oxopentanoic Acid
- Iupac Name：3,3-dimethyl-5-oxopentanoic acid
- CAS No.: 77514-27-3
- Molecular Weight：144.17
- Modify Date.: 2023-02-26 16:26
1. Names and Identifiers
- 1.1 Name
- 3,3-Dimethyl-5-Oxopentanoic Acid
- 1.2 Synonyms
278-706-53,3-dimethyl-5-oxopentanoic acid3,3-Dimethyl-5-oxopentanoicacid3,3-dimethyl-5-oxovaleric acid3,3-dimethyl-5-oxovalericacid4-Formyl-3,3-dimethylbutyric acidAC1Q1NK6AKOS006386479CIBRWFVOWKXEFX-UHFFFAOYSA-NCTK5E4576einecs 278-706-5MFCD19231609OR039232OR100597Pentanoic acid, 3,3-dimethyl-5-oxo-
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- 1.3 CAS No.
- 77514-27-3
- 1.4 CID
- 3018724
- 1.5 EINECS(EC#)
- 278-706-5
- 1.6 Molecular Formula
- C7H12O3 (isomer)
- 1.7 Inchi
- InChI=1S/C7H12O3/c1-7(2,3-4-8)5-6(9)10/h4H,3,5H2,1-2H3,(H,9,10)
- 1.8 InChIkey
- CIBRWFVOWKXEFX-UHFFFAOYSA-N
- 1.9 Canonical Smiles
- CC(C)(CC=O)CC(=O)O
- 1.10 Isomers Smiles
- CC(C)(CC=O)CC(=O)O
2. Properties
- 2.1 Density
- 1.059
- 2.1 Boiling point
- 269.2°C at 760 mmHg
- 2.1 Refractive index
- 1.444
- 2.1 Flash Point
- 130.9°C
- 2.1 PSA
- 54.37000
- 2.1 logP
- 0.56 (Predicted)
3. MSDS
2.Hazard identification
2.1 Classification of the substance or mixture
no data available
2.2 GHS label elements, including precautionary statements
| Pictogram(s) | no data available |
| Signal word | no data available |
| Hazard statement(s) | no data available |
| Precautionary statement(s) | |
| Prevention | no data available |
| Response | no data available |
| Storage | no data available |
| Disposal | no data available |
2.3 Other hazards which do not result in classification
no data available
4. Computational chemical data
- Molecular Weight: 144.17g/mol
- Molecular Formula: C7H12O3
- Compound Is Canonicalized: True
- XLogP3-AA: 0.3
- Exact Mass: 144.078644241
- Monoisotopic Mass: 144.078644241
- Complexity: 138
- Rotatable Bond Count: 4
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 3
- Topological Polar Surface Area: 54.4
- Heavy Atom Count: 10
- 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: AAADccBgMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAADgCggAICCAAAAgAIAAiQiAAAAAAAAAAAAAEAAAAAABIAAAAAQAAEAAAAAACIBgALAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
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