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CAS No.: | 6938-94-9 |
---|---|
Name: | Diisopropyl adipate |
Article Data: | 22 |
Molecular Structure: | |
Formula: | C12H22O4 |
Molecular Weight: | 230.304 |
Synonyms: | Adipicacid, diisopropyl ester (6CI,7CI,8CI);Hexanedioic acid, bis(1-methylethyl)ester (9CI);Ceraphyl 230;Crodamol DA;Iso Adipat;Isopropyl adipate;NSC 56587;Nikkol DID;Schercemol DIA;Standamul DIPA;BRN 1785346; |
EINECS: | 230-072-0 |
Density: | 0.982 g/cm3 |
Melting Point: | -1°C(lit.) |
Boiling Point: | 252.6 °C at 760 mmHg |
Flash Point: | 109.8 °C |
Solubility: | 180-500mg/L at 25-26℃ |
Risk Codes: | 36/37/38 |
Safety: | 26-36/37/39 |
PSA: | 52.60000 |
LogP: | 2.45000 |
hexanedioic acid dimethyl ester
isopropyl alcohol
adipic acid diisopropyl ester
Conditions | Yield |
---|---|
With tetramethylammonium methyl carbonate for 8h; Molecular sieve; Reflux; Green chemistry; | 98% |
Conditions | Yield |
---|---|
With thionyl chloride; sodium carbonate for 2h; Heating; | 89% |
carbon monoxide
diisopropyl (E)-hex-3-enedioate
A
adipic acid diisopropyl ester
Conditions | Yield |
---|---|
With triphenyl phosphite; (acetylacetonato)dicarbonylrhodium (l); hydrogen In tetrahydrofuran at 70℃; under 3750.38 - 15001.5 Torr; for 16h; Schlenk technique; Autoclave; | A n/a B 88% |
isopropyl alcohol
2,4-dinitro-benzenesulfonic acid 2-oxo-cyclohexyl ester
adipic acid diisopropyl ester
Conditions | Yield |
---|---|
With Oxone; toluene-4-sulfonic acid at 65℃; for 2h; | 85% |
carbon monoxide
buta-1,3-diene
isopropyl alcohol
adipic acid diisopropyl ester
Conditions | Yield |
---|---|
With palladium(II) trifluoroacetate; toluene-4-sulfonic acid; 1,2-bis[di(t-butyl)phosphinomethyl]benzene In toluene at 120℃; under 30003 Torr; for 24h; Autoclave; Green chemistry; regioselective reaction; | 73% |
With palladium(II) trifluoroacetate; HeMaRaphos; toluene-4-sulfonic acid In toluene at 120℃; under 30003 Torr; for 24h; regioselective reaction; | 83 %Chromat. |
Conditions | Yield |
---|---|
With dipotassium peroxodisulfate; sulfuric acid at 80℃; for 3h; | 71% |
Tetrahydrofurfuryl alcohol
adipic acid diisopropyl ester
A
adipic acid isopropyl ester-tetrahydrofurfuryl ester
B
hexanedioic acid bis-tetrahydrofurfuryl ester
Conditions | Yield |
---|---|
With aluminum isopropoxide at 170℃; |
farnesol
adipic acid diisopropyl ester
A
isopropyl farnesyl adipate
B
difarnesyl adipate
Conditions | Yield |
---|---|
zircornium(IV) n-propoxide In propan-1-ol at 160 - 165℃; under 22.5023 Torr; for 2h; Purification / work up; |
octane-2,7-diol
adipic acid diisopropyl ester
Conditions | Yield |
---|---|
With Novozym 435; 2,4-dimethyl-3-pentanol; 3 A molecular sieve; Shvo's catalyst In toluene at 70℃; under 210.021 Torr; for 390h; Kinetics; |
2,9-decanediol
adipic acid diisopropyl ester
Conditions | Yield |
---|---|
With Novozym 435; 2,4-dimethyl-3-pentanol; 3 A molecular sieve; Shvo's catalyst In toluene at 70℃; under 210.021 Torr; for 310h; Kinetics; |
The Diisopropyl adipate with CAS registry number of 6938-94-9 is also known as Ceraphyl 230. The IUPAC name is Dipropan-2-yl hexanedioate. It belongs to product categories of Fatty Acid Esters (Plasticizer); Functional Materials; Plasticizer. Its EINECS registry number is 230-072-0. In addition, the formula is C12H22O4 and the molecular weight is 230.30. This chemical is a colorless liquid and soluble in ethanol, acetone, slightly soluble in water. What's more, it is widely used in medicine, spices and cosmetic products.
Physical properties about Diisopropyl adipate are: (1)ACD/LogP: 2.79; (2)ACD/LogD (pH 5.5): 2.79; (3)ACD/LogD (pH 7.4): 2.79; (4)ACD/BCF (pH 5.5): 77.38; (5)ACD/BCF (pH 7.4): 77.38; (6)ACD/KOC (pH 5.5): 782.54; (7)ACD/KOC (pH 7.4): 782.54; (8)#H bond acceptors: 4 ; (9)#Freely Rotating Bonds: 9; (10)Index of Refraction: 1.434; (11)Molar Refractivity: 61.11 cm3; (12)Molar Volume: 234.3 cm3; (13)Surface Tension: 31.1 dyne/cm; (14)Density: 0.982 g/cm3; (15)Flash Point: 109.8 °C; (16)Enthalpy of Vaporization: 49 kJ/mol; (17)Boiling Point: 252.6 °C at 760 mmHg; (18)Vapour Pressure: 0.0192 mmHg at 25 °C.
Preparation of Diisopropyl adipate: it is prepared by reaction of propan-2-ol with 2-nitro-cyclohexanone. The reaction needs reagents K2S2O8, H2SO4 at the temperature of 80 °C for 3 hours. The yield is about 71%.
When you are using this chemical, please be cautious about it. As a chemical, it is irritating to eyes, respiratory system and skin. During using it, wear suitable protective clothing, gloves and eye/face protection. If contact with eyes accidently, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
1. Canonical SMILES: CC(C)OC(=O)CCCCC(=O)OC(C)C
2. InChI: InChI=1S/C12H22O4/c1-9(2)15-11(13)7-5-6-8-12(14)16-10(3)4/h9-10H,5-8H2,1-4H3
3. InChIKey: ZDQWESQEGGJUCH-UHFFFAOYSA-N
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
rat | LD50 | intravenous | 640mg/kg (640mg/kg) | U.S. Army, Chemical Corps Medical Laboratories Research Reports. Vol. #256, Pg. 1954, |