3D Mol Similar

ACETOACETIC ACID HEXYL ESTER

: Iupac Name：hexyl 3-oxobutanoate; CAS No.: 13562-84-0; Molecular Weight：186.24812; Modify Date.: 2022-11-22 18:50

Request For Quotation

1. Names and Identifiers

: 1.1 Name; ACETOACETIC ACID HEXYL ESTER; 1.2 Synonyms; Acetoacetic acid, hexyl ester Acetoaceticacid, hexyl ester (6CI,7CI,8CI) Butanoic acid, 3-oxo-, hexyl ester Hexyl 3-oxobutanoate Hexyl 3-oxo-butanoate Hexyl acetoacetate n-Hexyl acetylacetate

1.3 CAS No.: 13562-84-0

1.4 CID: 83577

1.5 EINECS(EC#): 236-953-6

1.6 Molecular Formula: C10H18O3 (isomer)

1.7 Inchi: InChI=1S/C10H18O3/c1-3-4-5-6-7-13-10(12)8-9(2)11/h3-8H2,1-2H3

1.8 InChIkey: QNZLAXONNWOLJY-UHFFFAOYSA-N

1.9 Canonical Smiles: CCCCCCOC(=O)CC(=O)C

1.10 Isomers Smiles: CCCCCCOC(=O)CC(=O)C

2. Properties

2.1 Density: 0,96

2.1 Boiling point: 239 °C

2.1 Refractive index: 1.43

2.1 Flash Point: 92.3°C

2.1 Precise Quality: 186.12600

2.1 PSA: 43.37000

2.1 logP: 2.08900

2.1 Appearance: Colorless to Light yellow clear liquid

2.2 pKa: 10.79±0.46(Predicted)

3. Safety and Handling

3.1 Risk Statements: 36/37/38

3.1 Safety Statements: 26-36/37/39

3.1 Hazard Declaration: H315

3.1 Caution Statement: P264, P280, P302+P352, P305+P351+P338, P321, P332+P313, P337+P313, P362

4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Skin irritation, Category 2

Eye irritation, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Warning
Hazard statement(s)	H315 Causes skin irritation H319 Causes serious eye irritation
Precautionary statement(s)
Prevention	P264 Wash ... thoroughly after handling. P280 Wear protective gloves/protective clothing/eye protection/face protection.
Response	P302+P352 IF ON SKIN: Wash with plenty of water/... P321 Specific treatment (see ... on this label). P332+P313 If skin irritation occurs: Get medical advice/attention. P362+P364 Take off contaminated clothing and wash it before reuse. P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing. P337+P313 If eye irritation persists: Get medical advice/attention.
Storage	none
Disposal	none

2.3 Other hazards which do not result in classification

none

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5. NMR Spectrum

13C NMR : in CDCl3

1H NMR : 400 MHz in CDCl3

1H NMR : 90 MHz in CDCl3

IR : liquid film

Raman : 4880 A,200 M,liquid

Mass

6. Synthesis Route

13562-84-0Total: 7 Synthesis Route

141-97-9 355 Suppliers

111-27-3 228 Suppliers

13562-84-0 10 Suppliers

Literatures:
Bandgar; Sadavarte; Uppalla Journal of Chemical Research - Part S, 2001 , # 1 p. 16 - 17
Yield: ~94%

105-45-3 245 Suppliers

111-27-3 228 Suppliers

13562-84-0 10 Suppliers

Literatures:
Bo, Wang; Ming, Yang Li; Shuan, Suo Ji Tetrahedron Letters, 2003 , vol. 44, # 27 p. 5037 - 5039
Yield: ~94%

674-82-8 89 Suppliers

111-27-3 228 Suppliers

13562-84-0 10 Suppliers

Literatures:
Kobayashi; Inoue; Nishino; Fujihara; Oizumi; Kimura Chemical and Pharmaceutical Bulletin, 1995 , vol. 43, # 5 p. 797 - 817
Yield: ~71%

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7. Precursor and Product

precursor:

42490-66-4

105-45-3

141-97-9

1694-31-1

674-82-8

15159-48-5

111-27-3

8. Other Information

8.0 Manufacturing Info: Butanoic acid, 3-oxo-, hexyl ester: INACTIVE

9. Computational chemical data

Molecular Weight: 186.24812g/mol
Molecular Formula: C₁₀H₁₈O₃
Compound Is Canonicalized: True
XLogP3-AA: null
Exact Mass: 186.125594432
Monoisotopic Mass: 186.125594432
Complexity: 164
Rotatable Bond Count: 8
Hydrogen Bond Donor Count: 0
Hydrogen Bond Acceptor Count: 3
Topological Polar Surface Area: 43.4
Heavy Atom Count: 13
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: AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACASggAICCAAABAAIAICQCAAAAAAAAAAAAAEAAAAAABYIAAACAAAEIAAAAAGAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==