Basic information
- Name:
Nonanoic acid, mixed esters with heptanoic acid, 2,2,4-trimethyl-1,3-pentanediol and valeric acid
- CAS No.:
70693-41-3
- Molecular Structure:
- Formula:
- C22H42O4
- Molecular Weight:
- 370.57
- Synonyms:
- [(3R)-2,2,4-trimethyl-3-pentanoyloxy-pentyl] nonanoate;
- Density:
- 0.927 g/cm3
- Boiling Point:
- 436.4 °C at 760 mmHg
- Flash Point:
- 202.4 °C
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Specification
This chemical is called Nonanoic acid, mixed esters with heptanoic acid, 2,2,4-trimethyl-1,3-pentanediol and valeric acid, and its CAS registry number is 70693-41-3. With the molecular formula of C22H42O4, its molecular weight is 370.57. Additionally, its classification code is TSCA UVCB.
Other characteristics of the Nonanoic acid, mixed esters with heptanoic acid, 2,2,4-trimethyl-1,3-pentanediol and valeric acid can be summarised as followings: (1)ACD/LogP: 7.60; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 7.6; (4)ACD/LogD (pH 7.4): 7.6; (5)ACD/BCF (pH 5.5): 350821.66; (6)ACD/BCF (pH 7.4): 350821.66; (7)ACD/KOC (pH 5.5): 324149.97; (8)ACD/KOC (pH 7.4): 324149.97; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 17; (12)Polar Surface Area: 52.6 Å2; (13)Index of Refraction: 1.45; (14)Molar Refractivity: 107.4 cm3; (15)Molar Volume: 399.4 cm3; (16)Polarizability: 42.57×10-24cm3; (17)Surface Tension: 31.5 dyne/cm; (18)Density: 0.927 g/cm3; (19)Flash Point: 202.4 °C; (20)Enthalpy of Vaporization: 69.28 kJ/mol; (21)Boiling Point: 436.4 °C at 760 mmHg; (22)Vapour Pressure: 8.13E-08 mmHg at 25°C.
You can still convert the following datas into molecular structure:
1.SMILES: O=C(O[C@@H](C(COC(=O)CCCCCCCC)(C)C)C(C)C)CCCC
2.InChI: InChI=1/C22H42O4/c1-7-9-11-12-13-14-16-19(23)25-17-22(5,6)21(18(3)4)26-20(24)15-10-8-2/h18,21H,7-17H2,1-6H3/t21-/m1/s1
3.InChIKey: DDAHZULAHQUUGJ-OAQYLSRUBN