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141-04-8 molecular structure
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1,6-bis(2-methylpropyl) hexanedioate

ChemBase ID: 146295
Molecular Formular: C14H26O4
Molecular Mass: 258.35384
Monoisotopic Mass: 258.18310931
SMILES and InChIs

SMILES:
CC(C)COC(=O)CCCCC(=O)OCC(C)C
Canonical SMILES:
CC(COC(=O)CCCCC(=O)OCC(C)C)C
InChI:
InChI=1S/C14H26O4/c1-11(2)9-17-13(15)7-5-6-8-14(16)18-10-12(3)4/h11-12H,5-10H2,1-4H3
InChIKey:
RDOFJDLLWVCMRU-UHFFFAOYSA-N

Cite this record

CBID:146295 http://www.chembase.cn/molecule-146295.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,6-bis(2-methylpropyl) hexanedioate
IUPAC Traditional name
DIBA
Synonyms
Diisobutyl adipate
Adipic acid diisobutyl ester
己二酸二异丁酯
CAS Number
141-04-8
EC Number
205-450-3
MDL Number
MFCD00053722
PubChem SID
24868254
162240493
PubChem CID
8831

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 8831 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.2710488  LogD (pH = 7.4) 3.2710488 
Log P 3.2710488  Molar Refractivity 69.7656 cm3
Polarizability 28.057285 Å3 Polar Surface Area 52.6 Å2
Rotatable Bonds 11  Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
293 °C(lit.) expand Show data source
293°C expand Show data source
Flash Point
>110°C(230°F) expand Show data source
>113 °C expand Show data source
>235.4 °F expand Show data source
Density
0.954 expand Show data source
0.954 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.4320 expand Show data source
n20/D 1.432(lit.) expand Show data source
RTECS
AV1480000 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
1 expand Show data source
TSCA Listed
expand Show data source
Personal Protective Equipment
Eyeshields, Gloves expand Show data source
Purity
97% expand Show data source
99% expand Show data source
Linear Formula
[-CH2CH2CO2CH2CH(CH3)2]2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 450588 external link
Packaging
250 mL in poly bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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