1,4-dimethyl butanedioate

• ChemBase ID: 103533
• Molecular Formular: C6H10O4
• Molecular Mass: 146.1412
• Monoisotopic Mass: 146.0579088
• SMILES: COC(=O)CCC(=O)OC
• Canonical SMILES: COC(=O)CCC(=O)OC
• InChI: InChI=1S/C6H10O4/c1-9-5(7)3-4-6(8)10-2/h3-4H2,1-2H3
• InChIKey: MUXOBHXGJLMRAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-dimethyl butanedioate
• IUPAC Traditional name: dimethyl succinate
• Synonyms: DIMETHYL SUCCINATE; Succinic acid dimethyl ester; DBE-4 dibasic ester; Dimethyl succinate; DBE-4 dibasic ester; SUCCINIC ACID DIMETHYL ESTER; Dimethyl succinate; Butanedioic acid dimethyl ester; 丁二酸二甲酯; 琥珀酸二甲酯; 丁二酸二甲酯

Database IDs

• CAS Number: 106-65-0
• EC Number: 203-419-9
• MDL Number: MFCD00008466
• Beilstein Number: 956776
• Merck Index: 148869
• PubChem SID: 24901044; 24847113; 162102879; 24848500
• PubChem CID: 7820
• FEMA ID: 2396
• Council of Europe Number: 439
• Flavis Number: 9.445

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.106694855
• LogD (pH = 7.4): -0.106694855
• Log P: -0.106694855
• Molar Refractivity: 33.0752 cm^3
• Polarizability: 13.4318905 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16-19 °C(lit.); 18-19°C
• Boiling Point: 196°C; 200 °C(lit.)
• Flash Point: 194 °F; 85°C(185°F); 90 °C
• Auto Ignition Point: 689 °F
• Density: 1.117 g/mL at 25 °C(lit.); 1.119; 1.12 g/ml
• Refractive Index: 1.4190; n20/D 1.419; n20/D 1.419(lit.)
• Vapor Pressure: 0.3 mmHg ( 20 °C)
• Organoleptic: fruity; wine-like

Safety Information

• RTECS: WM7675000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 1
• Risk Statements: 36
• Safety Statements: 23-26; 26
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• Explode Limits: 8.5 %
• GHS Hazard statements: H319; H319-H227
• GHS Precautionary statements: P210-P280-P305+P351+P338-P337+P313-P403+P235-P501A; P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Regulation Compliance: FDA 21 CFR (172.515)

Product Information

• Purity: ≥98.0% (GC); 98%; 98+%
• Grade: Kosher; NI; purum
• Linear Formula: CH3OCOCH2CH2COOCH3

DETAILS

MP Biomedicals - 05210278

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02152079

1 ml = approx. 1.12 g

Sigma Aldrich - W239607

Packaging
1 kg in poly bottle
1 sample in glass bottle
10, 25 kg in poly drum

Sigma Aldrich - 112755

Packaging
100, 500 g in glass bottle
Legal Information
DuPont product