1,8-dimethyl octanedioate

• ChemBase ID: 74510
• Molecular Formular: C10H18O4
• Molecular Mass: 202.24752
• Monoisotopic Mass: 202.12050906
• SMILES: O=C(OC)CCCCCCC(=O)OC
• Canonical SMILES: COC(=O)CCCCCCC(=O)OC
• InChI: InChI=1S/C10H18O4/c1-13-9(11)7-5-3-4-6-8-10(12)14-2/h3-8H2,1-2H3
• InChIKey: LNLCRJXCNQABMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,8-dimethyl octanedioate
• IUPAC Traditional name: 1,8-dimethyl octanedioate
• Synonyms: Dimethyl suberate; Hexane-1,6-dicarboxylic acid dimethyl ester; Octanedioic acid dimethyl ester; Dimethyl suberate; Suberic acid dimethyl ester; Dimethyl octanedioate; SUBERIC ACID DIMETHYL ESTER; DIMETHYL SUBERATE; 二甲基辛二酸酯; 辛二酸二甲酯

Database IDs

• CAS Number: 1732-09-8
• EC Number: 217-059-5; 257-059-5
• MDL Number: MFCD00008471
• Beilstein Number: 1780054
• PubChem SID: 162039429; 24848930
• PubChem CID: 15611

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6715798
• LogD (pH = 7.4): 1.6715798
• Log P: 1.6715798
• Molar Refractivity: 51.4792 cm^3
• Polarizability: 20.722631 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 266-268°C; 268 °C(lit.)
• Flash Point: >110°C(230°F); >113 °C; >235.4 °F
• Density: 1.01 g/ml; 1.014 g/mL at 25 °C(lit.); 1.016
• Refractive Index: 1.4320; n20/D 1.432(lit.)

Safety Information

• German water hazard class: 3
• TSCA Listed: 是
• Personal Protective Equipment: Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: 95+%; 99%
• Linear Formula: CH3O2C(CH2)6CO2CH3

DETAILS

MP Biomedicals - 02156680

(Dimethyl suberate)
1 ml = approx. 1.01 g

MP Biomedicals - 05204762

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 149012

Packaging
25 g in glass bottle