Nonanoic acid, mixed esters with heptanoic acid, 2,2,4-trimethyl-1,3-pentanediol and valeric acid supplier

Name
(3R)-2,2,4-trimethyl-3-(pentanoyloxy)pentyl nonanoate
EINECS
CAS No. 70693-41-3
Density 0.927 g/cm³
Solubility
Melting Point
Formula C₂₂H₄₂O₄
Boiling Point 436.4 °C at 760 mmHg
Molecular Weight 370.57
Flash Point 202.4 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms [(3R)-2,2,4-trimethyl-3-pentanoyloxy-pentyl] nonanoate;
PSA
LogP

Nonanoic acid, mixed esters with heptanoic acid, 2,2,4-trimethyl-1,3-pentanediol and valeric acid 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

Product Name

(3R)-2,2,4-trimethyl-3-(pentanoyloxy)pentyl nonanoate

Nonanoic acid, mixed esters with heptanoic acid, 2,2,4-trimethyl-1,3-pentanediol and valeric acid Specification

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