1,6-dimethyl hexanedioate

• ChemBase ID: 104092
• Molecular Formular: C8H14O4
• Molecular Mass: 174.19436
• Monoisotopic Mass: 174.08920893
• SMILES: COC(=O)CCCCC(=O)OC
• Canonical SMILES: COC(=O)CCCCC(=O)OC
• InChI: InChI=1S/C8H14O4/c1-11-7(9)5-3-4-6-8(10)12-2/h3-6H2,1-2H3
• InChIKey: UDSFAEKRVUSQDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,6-dimethyl hexanedioate
• IUPAC Traditional name: dimethyl adipate; methyl adipate
• Synonyms: dimethyl adipate; DBE 6 dibasic ester; Dimethyl adipate; Adipic acid dimethyl ester; Hexanedioic acid dimethyl ester; Dimethyl adipate; ADIPIC ACID DIMETHYL ESTER; DBE 6 二元酯; 己二酸二甲酯

Database IDs

• CAS Number: 627-93-0
• EC Number: 211-020-6
• MDL Number: MFCD00008469
• Beilstein Number: 1707443
• Merck Index: 14162
• PubChem SID: 24860026; 24851209; 162091919
• PubChem CID: 12329

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.78244245
• LogD (pH = 7.4): 0.78244245
• Log P: 0.78244245
• Molar Refractivity: 42.2772 cm^3
• Polarizability: 17.06897 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 8 °C(lit.); 8.5 °C; 8°C
• Boiling Point: 109-110 °C/14 mmHg(lit.); 109-110°C/14mm; 230.9 °C at 1013 hPa
• Flash Point: 107°C(224°F); 110 °C; 116 °C (closed cup and DIN 51758); 230 °F
• Auto Ignition Point: 400 °C (DIN 51794); 680 °F
• Density: 1.062 g/cm^3 at 20 °C; 1.062 g/mL at 20 °C(lit.); 1.063
• Refractive Index: 1.4280; n20/D 1.428; n20/D 1.428(lit.)
• Vapor Pressure: .17 hPa at 20 °C; 0.06 mmHg ( 20 °C); 0.2 mmHg ( 20 °C)

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: AV1645000
• German water hazard class: 1
• TSCA Listed: 是
• Explode Limits: 8.1 %
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: ≥98.0% (GC); ≥99%; 98%; 99%
• Grade: purum
• Linear Formula: CH3OCO(CH2)4COOCH3

DETAILS

MP Biomedicals - 02154719

(Dimethyl adipate) 1 ml = approx. 1.06 g

Sigma Aldrich - 186252

Packaging
100, 500 g in poly bottle
5 g in glass bottle

Sigma Aldrich - 332100

Packaging
1, 4 L in poly bottle