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| CAS No.: | 1732-09-8 |
|---|---|
| Name: | Dimethyl suberate |
| Article Data: | 69 |
| Molecular Structure: | |
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| Formula: | C10H18O4 |
| Molecular Weight: | 202.251 |
| Synonyms: | Octanedioicacid, dimethyl ester (9CI);Suberic acid, dimethyl ester (6CI,7CI,8CI);Dimethyl 1,8-octanedioate;Dimethyl octanedioate;Dimethyl suberate; |
| EINECS: | 217-059-5 |
| Density: | 1.008 g/cm3 |
| Melting Point: | -1.6°C |
| Boiling Point: | 268 °C at 760 mmHg |
| Flash Point: | 111.4 °C |
| Appearance: | clear very light yellow liquid. |
| Risk Codes: | 22-24/25 |
| Safety: | 24/25-22 |
| PSA: | 52.60000 |
| LogP: | 1.67300 |
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Specification
The Dimethyl suberate, with the cas registry number 1732-09-8 and EINECS registry number 217-059-5, has the systematic name and IUPAC name of dimethyl octanedioate. It is a kind of clear colorless to slightly yellow liquid, and belongs to the product category of Pharmacetical. And the molecular formula of the chemical is C10H18O4. While dealing with this chemical, you should be cautious not to breathe dust and avoid to contact with skin and eyes.
The characteristics of this chemical are as followings: (1)ACD/LogP: 1.72; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.72; (4)ACD/LogD (pH 7.4): 1.72; (5)ACD/BCF (pH 5.5): 12.03; (6)ACD/BCF (pH 7.4): 12.03; (7)ACD/KOC (pH 5.5): 206.45; (8)ACD/KOC (pH 7.4): 206.45; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 9; (12)Polar Surface Area: 52.6 Å2; (13)Index of Refraction: 1.431; (14)Molar Refractivity: 51.92 cm3; (15)Molar Volume: 200.5 cm3; (16)Polarizability: 20.58×10-24cm3; (17)Surface Tension: 32.6 dyne/cm; (18)Density: 1.008 g/cm3; (19)Flash Point: 111.4 °C; (20)Enthalpy of Vaporization: 50.61 kJ/mol; (21)Boiling Point: 268 °C at 760 mmHg; (22)Vapour Pressure: 0.00789 mmHg at 25°C.
Preparation of Dimethyl suberate: This chemical can be prepared by methanol and (Z)-cyclooctene. The reaction will need reagent NaOH and O3, and the menstruum CH2Cl2. The reaction temperature -78°C, and the yield is about 75%.
Uses of Dimethyl suberate: It can be used to produce octanedioic acid monomethyl ester. This reaction will need reagent KOH, and the menstruum methanol. The reaction time is 4 hours with temperature of 20°C,and the yield is about 34%.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(OC)CCCCCCC(=O)OC
(2)InChI: InChI=1/C10H18O4/c1-13-9(11)7-5-3-4-6-8-10(12)14-2/h3-8H2,1-2H3
(3)InChIKey: LNLCRJXCNQABMV-UHFFFAOYAS