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Cas Database |
| Name |
Benzoic acid,4-(1-methylethyl)-, methyl ester |
EINECS | N/A |
| CAS No. | 20185-55-1 | Density | 1.004 g/cm3 |
| PSA | 26.30000 | LogP | 2.59660 |
| Solubility | N/A | Melting Point |
N/A |
| Formula | C11H14O2 | Boiling Point | 245.6 °C at 760 mmHg |
| Molecular Weight | 178.231 | Flash Point | 106.9 °C |
| Transport Information | N/A | Appearance | N/A |
| Safety | Risk Codes | N/A | |
| Molecular Structure |
|
Hazard Symbols | N/A |
| Synonyms |
Benzoicacid, p-isopropyl-, methyl ester (6CI,7CI,8CI);Methyl 4-isopropylbenzoate;Methyl cumate;Methyl cuminate;Methyl p-isopropylbenzoate;NSC 20013;Methyl 4-(propan-2-yl)benzoate; |
Article Data | 42 |
Benzoic acid,4-(1-methylethyl)-, methyl ester Specification
The Benzoic acid,4-(1-methylethyl)-, methyl ester, with the CAS registry number 20185-55-1, is also known as Methyl 4-isopropylbenzoate. This chemical's molecular formula is C11H14O2 and molecular weight is 178.23. What's more, its systematic name is Methyl 4-(propan-2-yl)benzoate.
Physical properties of Benzoic acid,4-(1-methylethyl)-, methyl ester are: (1)ACD/LogP: 3.54; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 2; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 3; (6)Polar Surface Area: 26.3 Å2; (7)Index of Refraction: 1.5; (8)Molar Refractivity: 52.21 cm3; (9)Molar Volume: 177.3 cm3; (10)Polarizability: 20.69×10-24 cm3; (11)Surface Tension: 33.6 dyne/cm; (12)Density: 1.004 g/cm3; (13)Flash Point: 106.9 °C; (14)Enthalpy of Vaporization: 48.27 kJ/mol; (15)Boiling Point: 245.6 °C at 760 mmHg; (16)Vapour Pressure: 0.0285 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC)c1ccc(cc1)C(C)C
(2)InChI: InChI=1/C11H14O2/c1-8(2)9-4-6-10(7-5-9)11(12)13-3/h4-8H,1-3H3
(3)InChIKey: IPIVTJSCIHXKOE-UHFFFAOYSA-N
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