-
Name
3-hydroxy-cyclobutanecarboxylic acid benzyl ester
- EINECS
- CAS No. 480449-99-8
- Article Data8
- CAS DataBase
- Density 1.24 g/cm3
- Solubility
- Melting Point
- Formula C12H14O3
- Boiling Point 326.2 °C at 760 mmHg
- Molecular Weight 206.241
- Flash Point 137.8 °C
- Transport Information
- Appearance
- Safety
- Risk Codes
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Molecular Structure
- Hazard Symbols
- Synonyms Benzyl 3-hydroxycyclobutanecarboxylate;cyclobutanecarboxylic acid, 3-hydroxy-, phenylmethyl ester
- PSA 46.53000
- LogP 1.50070
3-Hydroxycyclobutanecarboxylic acid benzyl ester Specification
The 3-Hydroxy-cyclobutanecarboxylic acid benzyl ester is an organic compound with the formula C12H14O3. The systematic name of this chemical is benzyl 3-hydroxycyclobutanecarboxylate. With the CAS registry number 480449-99-8, it is also named as cyclobutanecarboxylic acid, 3-hydroxy-, phenylmethyl ester.
The other characteristics of 3-Hydroxy-cyclobutanecarboxylic acid benzyl ester can be summarized as: (1)ACD/LogP: 1.41; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.41; (4)ACD/LogD (pH 7.4): 1.41; (5)ACD/BCF (pH 5.5): 6.96; (6)ACD/BCF (pH 7.4): 6.96; (7)ACD/KOC (pH 5.5): 139.56; (8)ACD/KOC (pH 7.4): 139.56; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 46.53 Å2; (13)Index of Refraction: 1.581; (14)Molar Refractivity: 55.47 cm3; (15)Molar Volume: 166.2 cm3; (16)Polarizability: 21.99×10-24 cm3; (17)Surface Tension: 55 dyne/cm; (18)Density: 1.24 g/cm3; (19)Flash Point: 137.8 °C; (20)Enthalpy of Vaporization: 60 kJ/mol; (21)Boiling Point: 326.2 °C at 760 mmHg; (22)Vapour Pressure: 8.92E-05 mmHg at 25°C.
People can use the following data to convert to the molecule structure.
1. SMILES:O=C(OCc1ccccc1)C2CC(O)C2
2. InChI:InChI=1/C12H14O3/c13-11-6-10(7-11)12(14)15-8-9-4-2-1-3-5-9/h1-5,10-11,13H,6-8H2
3. InChIKey:XNZBUAFOVHWZNQ-UHFFFAOYAW
4. Std. InChI:InChI=1S/C12H14O3/c13-11-6-10(7-11)12(14)15-8-9-4-2-1-3-5-9/h1-5,10-11,13H,6-8H2
5. Std. InChIKey:XNZBUAFOVHWZNQ-UHFFFAOYSA-N
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