Ethyl 4-oxocyclohexanecarboxylate

• CAS: 17159-79-4
• Catalog Number: ACM17159794
• Category: Other Products
• Molecular Weight: 170.21
• Molecular Formula: C₉H₁₄O₃
• Synonyms: ETHYL 4-CYCLOHEXANONECARBOXYLATE;ETHYL 4-OXOCYCLOHEXANECARBOXYLATE;ETHYL CYCLOHEXANONE-4-CARBOXYLATE;CYCLOHEXANONE-4-CARBOXYLIC ACID ETHYL ESTER;4-CYCLOHEXANONECARBOXYLIC ACID ETHYL ESTER;4-(ETHOXYCARBONYL)CYCLOHEXANONE;4-OXO-CYCLOHEXANECARBOXYLIC ACID ETHYL ESTER;ethyl 4-oxocyclohexancarboxylate
• Boiling Point: 150-152°C40mm Hg(lit.)
• Flash Point: >230°F
• Density: 1.068g/mL at 25°C(lit.)
• Hazard Statements: Xi
• Safety Description: 26-36-37/39
• Supplemental Hazard Statements: H315-H319-H335
• Symbol: GHS07

Custom Q&A

What is the molecular formula of Ethyl 4-oxocyclohexanecarboxylate?

The molecular formula is C9H14O3.

What is the molecular weight of Ethyl 4-oxocyclohexanecarboxylate?

The molecular weight is 170.21 g/mol.

What are some synonyms for Ethyl 4-oxocyclohexanecarboxylate?

Some synonyms include Ethyl 4-oxocyclohexane-1-carboxylate and Ethyl 4-Cyclohexanonecarboxylate.

When was Ethyl 4-oxocyclohexanecarboxylate created and last modified?

It was created on 2005-03-26 and last modified on 2023-12-30.

What is the IUPAC name of Ethyl 4-oxocyclohexanecarboxylate?

The IUPAC name is ethyl 4-oxocyclohexane-1-carboxylate.

What is the InChIKey of Ethyl 4-oxocyclohexanecarboxylate?

The InChIKey is ZXYAWONOWHSQRU-UHFFFAOYSA-N.

What is the Canonical SMILES representation of Ethyl 4-oxocyclohexanecarboxylate?

The Canonical SMILES is CCOC(=O)C1CCC(=O)CC1.

What is the CAS number for Ethyl 4-oxocyclohexanecarboxylate?

The CAS number is 17159-79-4.

How many hydrogen bond acceptors does Ethyl 4-oxocyclohexanecarboxylate have?

It has 3 hydrogen bond acceptors.

What is the topological polar surface area of Ethyl 4-oxocyclohexanecarboxylate?

The topological polar surface area is 43.4 Å2.

Synthetic Use

Upstream Synthesis Route 1

• 874-61-3
• 64-17-5

• 17159-79-4

Reference: [1]Patent: WO2018/26763,2018,A1 .Location in patent: Page/Page column 6

Downstream Synthesis Route 1

• 17159-79-4
• 17356-08-0

• 50850-93-6

Reference: [1] Organic Letters, 2013, vol. 15, # 11, p. 2604 - 2607

Downstream Synthesis Route 2

• 17159-79-4
• 107-21-1

• 1489-97-0

Reference: [1] Synthesis, 1998, # 4, p. 436 - 443

Downstream Synthesis Route 3

• 17159-79-4

• 1489-97-0

Reference: [1] Patent: US3948939, 1976, A,

Downstream Synthesis Route 4

• 17159-79-4

• 66500-55-8

Reference: [1]Current Patent Assignee: ELI LILLY & CO - WO2017/35060, 2017, A1
Location in patent: Page/Page column 56
[2]Itoh; Sugasawa
[Tetrahedron, 1959, vol. 6, p. 16,18]
[3]Current Patent Assignee: MERCK & CO INC - WO2011/2887, 2011, A1
[4]Current Patent Assignee: JOHNSON & JOHNSON INC - WO2019/1420, 2019, A1

Downstream Synthesis Route 5

• 17159-79-4

• 38580-68-6

Reference: [1]Organic Letters,2013,vol. 15,p. 3082 - 3085
[2]Justus Liebigs Annalen der Chemie,1978,p. 695 - 704
[3]Journal of Organic Chemistry,2006,vol. 71,p. 8424 - 8430
[4]Patent: US2011/306592,2011,A1
[5]Patent: WO2015/129926,2015,A1

* For details of the synthesis route, please refer to the original source to ensure accuracy.