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butyl oct-2-enoate structure

butyl oct-2-enoate

CAS：57403-32-4
MW:198.30188
MF：C12H22O2

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Names and ldentifier
Msds
Other Information
Computational chemical data
Realated Product Infomation

1. Names and Identifiers

1.1 Name: butyl oct-2-enoate

1.2 Synonyms: 2-Octenoic acid, butyl ester; 2-Octenoic acid,butylester; Butyl 2-octenoate; butyl oct-2-enoate; Einecs 260-720-8;

1.3 CAS No.: 57403-32-4

1.4 CID: 93661

1.5 EINECS: 260-720-8

1.6 Molecular Formula: C12H22O2

1.7 Inchi: InChI=1S/C12H22O2/c1-3-5-7-8-9-10-12(13)14-11-6-4-2/h9-10H,3-8,11H2,1-2H3

1.8 InChkey: JACBBOONWJFMBB-UHFFFAOYSA-N

1.9 Canonical Smiles: CCCCCC=CC(=O)OCCCC

1.10 Isomers Smiles: CCCCCC=CC(=O)OCCCC

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

3. Computed Properties

Molecular Weight：198.30188g/mol
Molecular Formula：C₁₂H₂₂O₂
Compound Is Canonicalized：True
Exact Mass：4.2
XLogP3-AA：198.161979940
Monoisotopic Mass：198.161979940
Complexity：162
Rotatable Bond Count：9
Hydrogen Bond Donor Count：0
Hydrogen Bond Acceptor Count：2
Topological Polar Surface Area：26.3
Heavy Atom Count：：14
Defined Atom Stereocenter Count：0
Undefined Atom Stereocenter Count：0
Defined Bond Stereocenter Count：0
Undefined Bond Stereocenter Count：1
Isotope Atom Count：0
Covalently-Bonded Unit Count：1
CACTVS Substructure Key Fingerprint：AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACACggAICCAAABACIACDSCAAAAAAgAAAICAAAAEgABAIAIQACEAAEgAAIIYMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

4.Other Information

Use Classification: Food additives -> Flavoring Agents

5. Toltal 2 Suppliers View more

butyl heptine carbonate

Hangzhou Utanpharma biology co,.Ltd

^1YR

Tel: Update Time:2024/11/13

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2-Octenoic acid, butylester

Aston Chemical

Tel: Update Time:2022/01/01

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6. Realated Product Infomation

1. Names and Identifiers

1.1 Name
1.2 Synonyms
1.3 CAS No.
1.4 EINECS(EC#)
1.5 Molecular Formula
1.6 Inchi
1.7 InChkey
1.8 Canonical Smiles
1.9 Isomers Smiles

3. Computational chemical data

4. Other Information

5. Toltal 2 Suppliers

6. Realated Product Infomation

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