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Dimethyl suberate

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Name

Dimethyl suberate

EINECS 217-059-5
CAS No. 1732-09-8 Density 1.008 g/cm3
PSA 52.60000 LogP 1.67300
Solubility N/A Melting Point -1.6°C
Formula C10H18O4 Boiling Point 268 °C at 760 mmHg
Molecular Weight 202.251 Flash Point 111.4 °C
Transport Information N/A Appearance clear very light yellow liquid.
Safety 24/25-22 Risk Codes 22-24/25
Molecular Structure Molecular Structure of 1732-09-8 (Dimethyl suberate) Hazard Symbols N/A
Synonyms

Octanedioicacid, dimethyl ester (9CI);Suberic acid, dimethyl ester (6CI,7CI,8CI);Dimethyl 1,8-octanedioate;Dimethyl octanedioate;Dimethyl suberate;

Article Data 69

Dimethyl suberate 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

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