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72653-14-6

Basic Information
CAS No.: 72653-14-6
Name: 1,3,5-Pentanetricarboxylicacid, 3-acetyl-, 3-ethyl ester
Molecular Structure:
Molecular Structure of 72653-14-6 (1,3,5-Pentanetricarboxylicacid, 3-acetyl-, 3-ethyl ester)
Formula: C12H18O7
Molecular Weight: 274.27
Synonyms: 3-Ethyl3-acetyl-1,3,5-pentanetricarboxylate;4-Acetyl-4-(Ethoxy Carbonyl)Heptane Dioic Acid;4-acetyl-4-(ethoxycarbonyl)heptanedioic acid;
EINECS:
Density: 1.266 g/cm3
Melting Point: 105 °C
Boiling Point: 504.5 °C at 760 mmHg
Flash Point: 191.1 °C
Solubility:
Appearance:
Hazard Symbols: R36/37/38:Irritating to eyes, respiratory system and skin.;
Risk Codes:  Xi:Irritant;
">  Xi:Irritant;
Safety:
Transport Information:
PSA: 117.97000
LogP: 0.85450
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Specification

The 4-Acetyl-4-(ethoxycarbonyl)heptanedioic acid, with the CAS registry number 72653-14-6, is also known as 4-Acetyl-4-(Ethoxy Carbonyl)Heptane Dioic Acid. This chemical's molecular formula is C12H18O7 and molecular weight is 274.27. What's more, its systematic name is 4-acetyl-4-(ethoxycarbonyl)heptanedioic acid.

Physical properties of 4-Acetyl-4-(ethoxycarbonyl)heptanedioic acid are: (1)ACD/LogP: 1.46; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.93; (4)ACD/LogD (pH 7.4): -3.26; (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: 7; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 10; (12)Polar Surface Area: 95.97 Å2; (13)Index of Refraction: 1.489; (14)Molar Refractivity: 62.54 cm3; (15)Molar Volume: 216.5 cm3; (16)Polarizability: 24.79×10-24 cm3; (17)Surface Tension: 50.8 dyne/cm; (18)Density: 1.266 g/cm3; (19)Flash Point: 191.1 °C; (20)Enthalpy of Vaporization: 84.72 kJ/mol; (21)Boiling Point: 504.5 °C at 760 mmHg; (22)Vapour Pressure: 1.52E-11 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: O=C(C(C(=O)OCC)(CCC(=O)O)CCC(=O)O)C
(2)InChI: InChI=1/C12H18O7/c1-3-19-11(18)12(8(2)13,6-4-9(14)15)7-5-10(16)17/h3-7H2,1-2H3,(H,14,15)(H,16,17)
(3)InChIKey: OYYWSHUPASUUHF-UHFFFAOYAH