3D Mol Similar

3,4,5-TRIMETHYL-4-HEPTANOL

: CAS No.: 60836-08-0; Molecular Weight：158.28100; Modify Date.: 2022-11-11 20:09

Request For Quotation

1. Names and Identifiers

: 1.1 Name; 3,4,5-TRIMETHYL-4-HEPTANOL; 1.2 Synonyms; 4-Heptanol, 3,4,5-trimethyl-

1.3 CAS No.: 60836-08-0

1.4 CID: 568087

1.5 Molecular Formula: C10H22O (isomer)

1.6 Inchi: InChI=1S/C10H22O/c1-6-8(3)10(5,11)9(4)7-2/h8-9,11H,6-7H2,1-5H3

1.7 InChIkey: HTUFXQFRZKIOBH-UHFFFAOYSA-N

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

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

2. Properties

2.1 Density: 0.824±0.06 g/cm3(Predicted)

2.1 Boiling point: 187.9±8.0 °C(Predicted)

2.1 Precise Quality: 158.16700

2.1 PSA: 20.23000

2.1 logP: 2.82960

2.1 pKa: 15.38±0.29(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

View all

4. NMR Spectrum

13C NMR : Predict

1H NMR : Predict

5. Synthesis Route

60836-08-0Total: 2 Synthesis Route

78-76-2 123 Suppliers

141-78-6 635 Suppliers

60836-08-0 1 Suppliers

Literatures:
Gao, Fei; Deng, Xiang-Jun; Tang, Yu; Tang, Jin-Peng; Yang, Jun; Zhang, Yuan-Ming Tetrahedron Letters, 2014 , vol. 55, # 4 p. 880 - 883
Yield: ~51%

1113-78-6 24 Suppliers

42722-80-5

60836-08-0 1 Suppliers

Literatures:
Levy,A.B. et al. Journal of Organometallic Chemistry, 1978 , vol. 156, p. 123 - 132
Yield: null

6. Precursor and Product

precursor:

42722-80-5

141-78-6

78-76-2

1113-78-6

7. Computational chemical data

Molecular Weight: 158.28100g/mol
Molecular Formula: C₁₀H₂₂O
Compound Is Canonicalized: True
XLogP3-AA: 3.2
Exact Mass: 158.167065321
Monoisotopic Mass: 158.167065321
Complexity: 99.4
Rotatable Bond Count: 4
Hydrogen Bond Donor Count: 1
Hydrogen Bond Acceptor Count: 1
Topological Polar Surface Area: 20.2
Heavy Atom Count: 11
Defined Atom Stereocenter Count: 0
Undefined Atom Stereocenter Count: 2
Defined Bond Stereocenter Count: 0
Undefined Bond Stereocenter Count: 0
Isotope Atom Count: 0
Covalently-Bonded Unit Count: 1
CACTVS Substructure Key Fingerprint: AAADceBwIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAADUSAgAACAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAQAAEAAAAAAEAgAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==