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ethyl 7-oxoheptanoate structure

ethyl 7-oxoheptanoate

CAS：3990-05-4
MW:172.224
MF：C9H16O3

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Names and ldentifier
Properties
Msds
Computational chemical data
Realated Product Infomation

1. Names and Identifiers

1.1 Name: ethyl 7-oxoheptanoate

1.2 Synonyms: 6-Formylhexanoic acid ethyl ester; 6-Formylhexansaeure-ethylester; Einecs 223-636-2; Ethyl 5-formylpentanecarboxylate; Ethyl 6-formylhexanoate; ethyl 7-oxoheptanoate; Heptanoic acid, 7-oxo-, ethyl ester; Pimelaldehydic acid, ethyl ester;

1.3 CAS No.: 3990-05-4

1.4 CID: 77609

1.5 EINECS: 223-636-2

1.6 Molecular Formula: C9H16O3

1.7 Inchi: InChI=1S/C9H16O3/c1-2-12-9(11)7-5-3-4-6-8-10/h8H,2-7H2,1H3

1.8 InChkey: SQOMZPCAODNNSO-UHFFFAOYSA-N

1.9 Canonical Smiles: CCOC(=O)CCCCCC=O

1.10 Isomers Smiles: CCOC(=O)CCCCCC=O

2. Properties

2.1 Solubility: 微溶 (2.6 g/L) (25 oC),

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. Computed Properties

Molecular Weight：172.224g/mol
Molecular Formula：C₉H₁₆O₃
Compound Is Canonicalized：True
Exact Mass：1.1
XLogP3-AA：172.109944368
Monoisotopic Mass：172.109944368
Complexity：132
Rotatable Bond Count：8
Hydrogen Bond Donor Count：0
Hydrogen Bond Acceptor Count：3
Topological Polar Surface Area：43.4
Heavy Atom Count：：12
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：AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACACggAICCAAABAAIAAiQiAAAAAAAAAAAAAEAAAAAABIAAAACAAAEAAAAAAGIyCCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

5. Toltal 6 Suppliers View more

ethyl 7-oxoheptanoate

Finetech Industry limited.

Tel: Update Time:2018/11/21

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Ethyl 7-oxoheptanoate

Beijing Acemol Technology Co.,Ltd

Tel: Update Time:2019/04/01

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Ethyl 7-oxoheptanoate

Shanghai Yuchuang Biological Technology Co., Ltd.

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Beijing Advanced Technology Co., Ltd

Tel: Update Time:2019/03/29

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ethyl 7-oxoheptanoate

Achemica

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

2. Properties

2.1 Solubility

4. Computational chemical data

5. Toltal 6 Suppliers

6. Realated Product Infomation

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