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106-65-0 molecular structure
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1,4-dimethyl butanedioate

ChemBase ID: 103533
Molecular Formular: C6H10O4
Molecular Mass: 146.1412
Monoisotopic Mass: 146.0579088
SMILES and InChIs

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

Cite this record

CBID:103533 http://www.chembase.cn/molecule-103533.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
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

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.106694855  LogD (pH = 7.4) -0.106694855 
Log P -0.106694855  Molar Refractivity 33.0752 cm3
Polarizability 13.4318905 Å3 Polar Surface Area 52.6 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
16-19 °C(lit.) expand Show data source
18-19°C expand Show data source
Boiling Point
196°C expand Show data source
200 °C(lit.) expand Show data source
Flash Point
194 °F expand Show data source
85°C(185°F) expand Show data source
90 °C expand Show data source
Auto Ignition Point
689 °F expand Show data source
Density
1.117 g/mL at 25 °C(lit.) expand Show data source
1.119 expand Show data source
1.12 g/ml expand Show data source
Refractive Index
1.4190 expand Show data source
n20/D 1.419 expand Show data source
n20/D 1.419(lit.) expand Show data source
Vapor Pressure
0.3 mmHg ( 20 °C) expand Show data source
Organoleptic
fruity; wine-like expand Show data source
RTECS
WM7675000 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
1 expand Show data source
Risk Statements
36 expand Show data source
Safety Statements
23-26 expand Show data source
26 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
Explode Limits
8.5 % expand Show data source
GHS Hazard statements
H319 expand Show data source
H319-H227 expand Show data source
GHS Precautionary statements
P210-P280-P305+P351+P338-P337+P313-P403+P235-P501A expand Show data source
P305 + P351 + P338 expand Show data source
Personal Protective Equipment
Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Regulation Compliance
FDA 21 CFR (172.515) expand Show data source
Purity
≥98.0% (GC) expand Show data source
98% expand Show data source
98+% expand Show data source
Grade
Kosher expand Show data source
NI expand Show data source
purum expand Show data source
Certificate of Analysis
Download expand Show data source
Download expand Show data source
Linear Formula
CH3OCOCH2CH2COOCH3 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05210278 external link
MP Biomedicals Rare Chemical collection
MP Biomedicals - 02152079 external link
1 ml = approx. 1.12 g
Sigma Aldrich - W239607 external link
Packaging
1 kg in poly bottle
1 sample in glass bottle
10, 25 kg in poly drum
Sigma Aldrich - 112755 external link
Packaging
100, 500 g in glass bottle
Legal Information
DuPont product

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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