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464-78-8

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Basic Information
CAS No.: 464-78-8
Name: Bicyclo[2.2.1]heptane-1-carboxylic acid, 7,7-dimethyl-2-oxo-
Article Data: 33
Molecular Structure:
Molecular Structure of 464-78-8 (Bicyclo[2.2.1]heptane-1-carboxylic acid, 7,7-dimethyl-2-oxo-)
Formula: C10H14O3
Molecular Weight: 182.219
Synonyms: Ketopinic acid;7,7-Dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxylic acid;Bicyclo[2.2.1]heptane-1-carboxylic acid, 7,7-dimethyl-2-oxo-;(1S)-(+)-Ketopinic acid;(S)-(+)-Ketopinic acid;(S)-7,7-Dimethyl-2-oxo-bicyclo[2.2.1]heptane-1-carboxylic acid;2-Oxo-7,7-dimethylbicyclo[2.2.1]heptane-1-carboxylic acid;2-Oxobornane-10-oic acid;
Density: 1.238 g/cm3
Melting Point: 233-234 °C
Boiling Point: 313.3 °C at 760 mmHg
Flash Point: 157.5 °C
PSA: 54.37000
LogP: 1.46640
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Specification

This chemical is called Ketopinic acid, and it can also be named as (S)-(+)-Ketopinic acid. With the CAS registry number of 464-78-8, its systematic name is 7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxylic acid. In addition, the molecular formula of this chemical is C10H14O3, and its molecular weight 182.22. However, the product category of the Ketopinic acid is Chiral Reagent.

Other characteristics of the Ketopinic acid can be summarised as followings: (1)ACD/LogP: 0.70; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.13; (4)ACD/LogD (pH 7.4): -2.74; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 43.37 Å2; (13)Index of Refraction: 1.534; (14)Molar Refractivity: 45.79 cm3; (15)Molar Volume: 147.1 cm3; (16)Polarizability: 18.15×10-24 cm3; (17)Surface Tension: 49 dyne/cm; (18)Density: 1.238 g/cm3; (19)Flash Point: 157.5 °C; (20)Enthalpy of Vaporization: 60.96 kJ/mol; (21)Boiling Point: 313.3 °C at 760 mmHg; (22)Vapour Pressure: 0.000109 mmHg at 25°C; (23)Melting point: 233-234 °C.

You can still convert the following datas into molecular structure: 
(1)SMILES: O=C1CC2CCC1(C(=O)O)C2(C)C
(2)InChI: InChI=1/C10H14O3/c1-9(2)6-3-4-10(9,8(12)13)7(11)5-6/h6H,3-5H2,1-2H3,(H,12,13)
(3)InChIKey: WDODWBQJVMBHCO-UHFFFAOYAU
(4)Std. InChI: InChI=1S/C10H14O3/c1-9(2)6-3-4-10(9,8(12)13)7(11)5-6/h6H,3-5H2,1-2H3,(H,12,13)
(5)Std. InChIKey: WDODWBQJVMBHCO-UHFFFAOYSA-N