Encyclopedia

Pentanal, 2,4-dimethyl-

CAS：27944-79-2
MW:114.188
MF：C7H14O

Email Tweet Share

Names and ldentifier
Msds
Computational chemical data
Realated Product Infomation

1. Names and Identifiers

1.1 Name: Pentanal, 2,4-dimethyl-

1.2 Synonyms: 2,4-dimethylpentanal; 2,4-Dimethylvaleraldehyde; AC1L1QVI; AKOS013991994; CTK1A5614; GPTMCJMLSOIYGU-UHFFFAOYSA-N; MFCD00798593; MOLPORT-021-452-761; NSC 523741; nsc523741; PENTANAL,2,4-DIMETHYL-; pentanal,4-dimethyl-; valeraldehyde, 2,4-dimethyl-; Valeraldehyde,2,4-dimethyl- (6CI,7CI,8CI); valeraldehyde,4-dimethyl-;

View all

1.3 CAS No.: 27944-79-2

1.4 CID: 34072

1.5 Molecular Formula: C7H14O

1.6 Inchi: InChI=1S/C7H14O/c1-6(2)4-7(3)5-8/h5-7H,4H2,1-3H3

1.7 InChkey: GPTMCJMLSOIYGU-UHFFFAOYSA-N

1.8 Canonical Smiles: CC(C)CC(C)C=O

1.9 Isomers Smiles: CC(C)CC(C)C=O

2. 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

View all

3. Synthesis Route

27944-79-2Total: 11 Synthesis Route

108-10-1 194 Suppliers

27944-79-2

6570-91-8 2 Suppliers

27944-79-2

View all

4. Precursor and Product

precursor:

187727-38-4

108-10-1

123-38-6

28332-44-7

60217-84-7

6570-91-8

57691-99-3

7779-75-1

115-11-7

102438-82-4

5166-53-0

product:

17346-16-6

5. Computed Properties

Molecular Weight：114.188g/mol
Molecular Formula：C₇H₁₄O
Compound Is Canonicalized：True
Exact Mass：1.9
XLogP3-AA：114.104465066
Monoisotopic Mass：114.104465066
Complexity：66.8
Rotatable Bond Count：3
Hydrogen Bond Donor Count：0
Hydrogen Bond Acceptor Count：1
Topological Polar Surface Area：17.1
Heavy Atom Count：：8
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：AAADccBgIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAADQCggAICAAAAAAAIAAgQgAAAAAAAAAAAAAEAAAAAABIAAAAAAAAAAAAAAAAIAAAMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

6. Realated Product Infomation

1. Names and Identifiers

1.1 Name
1.2 Synonyms
1.3 CAS No.
1.4 Molecular Formula
1.5 Inchi
1.6 InChkey
1.7 Canonical Smiles
1.8 Isomers Smiles

2. Msds

3. Synthesis Route

4. Precursor and Product

5. Computational chemical data

6. Realated Product Infomation

CAS Products Suppliers