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94-96-2 molecular structure
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2-ethylhexane-1,3-diol

ChemBase ID: 145836
Molecular Formular: C8H18O2
Molecular Mass: 146.22732
Monoisotopic Mass: 146.13067982
SMILES and InChIs

SMILES:
CCCC(C(CC)CO)O
Canonical SMILES:
CCCC(C(CO)CC)O
InChI:
InChI=1S/C8H18O2/c1-3-5-8(10)7(4-2)6-9/h7-10H,3-6H2,1-2H3
InChIKey:
RWLALWYNXFYRGW-UHFFFAOYSA-N

Cite this record

CBID:145836 http://www.chembase.cn/molecule-145836.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-ethylhexane-1,3-diol
IUPAC Traditional name
2-ethyl-1,3-hexanediol
Synonyms
2-Ethylhexane-1,3-diol
Ethylhexylene glycol
2-Ethyl-1,3-hexanediol
2-Ethylhexane-1,3-diol
2-乙基己烷-1,3-二醇
驱蚊醇
2-乙基-1,3-己二醇
CAS Number
94-96-2
EC Number
202-377-9
MDL Number
MFCD00004578
Beilstein Number
1735324
PubChem SID
24899081
24894489
162240038
PubChem CID
7211

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.763235  H Acceptors
H Donor LogD (pH = 5.5) 1.158839 
LogD (pH = 7.4) 1.158839  Log P 1.158839 
Molar Refractivity 41.9802 cm3 Polarizability 16.702343 Å3
Polar Surface Area 40.46 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
-40 °C(lit.) expand Show data source
-40°C expand Show data source
Boiling Point
241-249 °C(lit.) expand Show data source
241-249°C expand Show data source
Flash Point
120 °C expand Show data source
248 °F expand Show data source
Density
0.933 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.451(lit.) expand Show data source
Vapor Density
5 (vs air) expand Show data source
RTECS
MO2625000 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
German water hazard class
1 expand Show data source
Risk Statements
41 expand Show data source
Safety Statements
25-26-39-46 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H318 expand Show data source
H318-H302-H312 expand Show data source
GHS Precautionary statements
P280I-P262-P301+P310-P305+P351+P338-P315-P501A expand Show data source
P280-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Purity
95+% expand Show data source
97% expand Show data source
Grade
analytical standard expand Show data source
PESTANAL®, analytical standard expand Show data source
Packaging
ampule of 1000 mg expand Show data source
Linear Formula
CH3CH2CH2CH(OH)CH(C2H5)CH2OH expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - E29125 external link
Packaging
1 kg in glass bottle
500 g in glass bottle
Sigma Aldrich - 34339 external link
Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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