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627-93-0 molecular structure
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1,6-dimethyl hexanedioate

ChemBase ID: 104092
Molecular Formular: C8H14O4
Molecular Mass: 174.19436
Monoisotopic Mass: 174.08920893
SMILES and InChIs

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

Cite this record

CBID:104092 http://www.chembase.cn/molecule-104092.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,6-dimethyl hexanedioate
IUPAC Traditional name
methyl adipate
dimethyl adipate
Synonyms
Dimethyl adipate
ADIPIC ACID DIMETHYL ESTER
dimethyl adipate
DBE 6 dibasic ester
Dimethyl adipate
Adipic acid dimethyl ester
Hexanedioic acid dimethyl ester
DBE 6 二元酯
己二酸二甲酯
CAS Number
627-93-0
EC Number
211-020-6
MDL Number
MFCD00008469
Beilstein Number
1707443
Merck Index
14162
PubChem SID
24851209
24860026
162091919
PubChem CID
12329

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.78244245  LogD (pH = 7.4) 0.78244245 
Log P 0.78244245  Molar Refractivity 42.2772 cm3
Polarizability 17.06897 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
8 °C(lit.) expand Show data source
8.5 °C expand Show data source
8°C expand Show data source
Boiling Point
109-110 °C/14 mmHg(lit.) expand Show data source
109-110°C/14mm expand Show data source
230.9 °C at 1013 hPa expand Show data source
Flash Point
107°C(224°F) expand Show data source
110 °C expand Show data source
116 °C (closed cup and DIN 51758) expand Show data source
230 °F expand Show data source
Auto Ignition Point
400 °C (DIN 51794) expand Show data source
680 °F expand Show data source
Density
1.062 g/cm3 at 20 °C expand Show data source
1.062 g/mL at 20 °C(lit.) expand Show data source
1.063 expand Show data source
Refractive Index
1.4280 expand Show data source
n20/D 1.428 expand Show data source
n20/D 1.428(lit.) expand Show data source
Vapor Pressure
.17 hPa at 20 °C expand Show data source
0.06 mmHg ( 20 °C) expand Show data source
0.2 mmHg ( 20 °C) expand Show data source
Storage Condition
Room Temperature (15-30°C) expand Show data source
RTECS
AV1645000 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
German water hazard class
1 expand Show data source
TSCA Listed
expand Show data source
Explode Limits
8.1 % expand Show data source
Personal Protective Equipment
Eyeshields, Gloves expand Show data source
Purity
≥98.0% (GC) expand Show data source
≥99% expand Show data source
98% expand Show data source
99% expand Show data source
Grade
purum expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
CH3OCO(CH2)4COOCH3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich MP Biomedicals MP Biomedicals
Sigma Aldrich - 332100 external link
Packaging
1, 4 L in poly bottle
Sigma Aldrich - 186252 external link
Packaging
100, 500 g in poly bottle
5 g in glass bottle
MP Biomedicals - 02154719 external link
(Dimethyl adipate) 1 ml = approx. 1.06 g

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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