Basic information
- CAS
250682-81-6- Standard SMILES
C#CCC1CCC(C(=O)OC)CC1- InChIKey
VFOQETNBTUILTQ-UHFFFAOYSA-N- Molecular formula
- C11H16O2
- Average molar mass
- 180.24 g/mol
- Monoisotopic mass
- 180.11502975
Names & identifiers
- Preferred name
- Methyl 4-prop-2-ynylcyclohexanecarboxylate
- IUPAC
- methyl 4-prop-2-ynylcyclohexane-1-carboxylate
- English name
- trans-4-(2-Propyn-1-yl)-cyclohexanecarboxylic Acid Methyl Ester
- Molecular formula
- C11H16O2
- Molecular weight
- 180.24
Names & synonyms
250682-81-6Methyl 4-prop-2-ynylcyclohexanecarboxylateDTXSID00444304RefChem:355840DTXCID00395125trans-4-(2-Propynyl)cyclohexanecarboxylic Acid Methyl EsterMethyl 4-prop-2-ynylcyclohexane-1-carboxylateMethyl trans-4-(prop-2-yn-1-yl)cyclohexane-1-carboxylatetrans-4-(2-Propyn-1-yl)-cyclohexanecarboxylic Acid Methyl Esterstarbld0006659SCHEMBL243310SCHEMBL2639277
Show more names
Cyclohexanecarboxylic acid, 4-(2-propyn-1-yl)-, methyl ester, trans-
SCHEMBL3425669VFOQETNBTUILTQ-UHFFFAOYSA-NDB-266990CS-04924254-prop-2-ynyl-cyclohexanecarboxylic acid methyl estertrans-Methyl 4-(prop-2-yn-1-yl)cyclohexanecarboxylateMETHYL 4-(PROP-2-YN-1-YL)CYCLOHEXANE-1-CARBOXYLATE
Database identifiers
- CAS
250682-81-6- PubChem CID
- 10749876
- DTXSID
DTXSID00444304
Properties
Computed structural properties
- XLogP
- 2.5
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 3
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 215
Physicochemical properties
- Boiling point
- 233.4 · 233.4±13.0 °C(Predicted)
- Density
- 0.99 · 0.990±0.06 g/cm3(Predicted)
- storage temp.
- Refrigerator
- solubility
- Dichloromethane, Methanol
- form
- Oil
- color
- Colorless to Pale Yellow
Chemistry & industry
Applications
UsesIntermediate in the preparation of Apadenoson.
Upstream & downstream products
Upstream raw materials
Suppliers8 total
安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]
凯试（上海）科技有限公司021-50135380 · [email protected]
苏州美石生物科技有限公司1173954148q · [email protected]
艾吉析科技（上海）有限公司17721401538;17717235263 17721401538 · [email protected]
深圳聚合生化科技有限公司+86-400-002-6226 · [email protected]
上海皓鸿生物医药科技有限公司400-8210725 4008210725 · [email protected]
联化昂健医药科技（上海）有限公司18918657159 · [email protected]
北京百灵威科技有限公司18210857532 18210857532 · [email protected]
Related reactions
19 records
Compound notes
Loading…