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| CAS No.: | 20681-51-0 |
|---|---|
| Name: | CYCLOHEXANEPROPIONIC ACID METHYL ESTER |
| Article Data: | 42 |
| Molecular Structure: | |
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| Formula: | C10H18O2 |
| Molecular Weight: | 170.252 |
| Synonyms: | Methyl3-cyclohexylpropionate;Methyl cyclohexanepropanoate;Methylcyclohexanepropionate;NSC 71455;Cyclohexanepropionicacid, methyl ester (8CI);Methyl 3-cyclohexylpropanoate; |
| EINECS: | 243-966-0 |
| Density: | 0.943 g/cm3 |
| Boiling Point: | 214.9 °C at 760 mmHg |
| Flash Point: | 78.4 °C |
| PSA: | 26.30000 |
| LogP: | 2.51990 |
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Specification
The Cyclohexanepropanoicacid, methyl ester, with the CAS registry number 20681-51-0, is also known as Cyclohexanepropionicacid, methyl ester (8CI) and Methylcyclohexanepropionate. Its EINECS registry number is 243-966-0. This chemical's molecular formula is C10H18O2 and molecular weight is 170.25. What's more, both its IUPAC name and systematic name are the same which is called Methyl 3-cyclohexylpropanoate.
Physical properties about Cyclohexanepropanoicacid, methyl ester are: (1) ACD/LogP: 3.30; (2) # of Rule of 5 Violations: 0; (3) ACD/LogD (pH 5.5): 3.3; (4) ACD/LogD (pH 7.4): 3.3; (5) ACD/BCF (pH 5.5): 189.43; (6) ACD/BCF (pH 7.4): 189.43; (7) ACD/KOC (pH 5.5): 1485.28; (8) ACD/KOC (pH 7.4): 1485.28; (9) #H bond acceptors: 2; (10) #H bond donors: 0; (11) #Freely Rotating Bonds: 4; (12) Polar Surface Area: 26.3 Å2; (13) Index of Refraction: 1.444; (14) Molar Refractivity: 48.03 cm3; (15) Molar Volume: 180.5 cm3; (16) Polarizability: 19.04×10-24 cm3; (17) Surface Tension: 31.7 dyne/cm; (18) Density: 0.943 g/cm3; (19) Flash Point: 78.4 °C; (20) Enthalpy of Vaporization: 45.12 kJ/mol; (21) Boiling Point: 214.9 °C at 760 mmHg; (22) Vapour Pressure: 0.152 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C(OC)CCC1CCCCC1
(2) InChI: InChI=1/C10H18O2/c1-12-10(11)8-7-9-5-3-2-4-6-9/h9H,2-8H2,1H3
(3) InChIKey: PPALFHZGSIENQB-UHFFFAOYAH