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13402-96-5 molecular structure
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2-[2,4-bis(2-methylbutan-2-yl)phenoxy]acetic acid

ChemBase ID: 146014
Molecular Formular: C18H28O3
Molecular Mass: 292.41312
Monoisotopic Mass: 292.20384476
SMILES and InChIs

SMILES:
CCC(C)(C)c1ccc(c(c1)C(C)(C)CC)OCC(=O)O
Canonical SMILES:
CCC(c1cc(ccc1OCC(=O)O)C(CC)(C)C)(C)C
InChI:
InChI=1S/C18H28O3/c1-7-17(3,4)13-9-10-15(21-12-16(19)20)14(11-13)18(5,6)8-2/h9-11H,7-8,12H2,1-6H3,(H,19,20)
InChIKey:
QXQMENSTZKYZCE-UHFFFAOYSA-N

Cite this record

CBID:146014 http://www.chembase.cn/molecule-146014.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[2,4-bis(2-methylbutan-2-yl)phenoxy]acetic acid
IUPAC Traditional name
2,4-bis(2-methylbutan-2-yl)phenoxyacetic acid
Synonyms
(2,4-Di-tert-pentylphenoxy)acetic acid
2,4-Di(tert-amyl)phenoxyacetic acid
2,4-Di(tert-pentyl)phenoxyacetic acid
2-(2,4-Di-tert-pentylphenoxy)acetic acid
2,4-二(叔戊基)苯氧基乙酸
2,4-二(叔-戊基)苯氧基乙酸
CAS Number
13402-96-5
EC Number
236-494-1
MDL Number
MFCD00128799
PubChem SID
162240214
24864048
PubChem CID
83411

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 83411 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.2489266  H Acceptors
H Donor LogD (pH = 5.5) 4.000313 
LogD (pH = 7.4) 2.2732306  Log P 5.2728076 
Molar Refractivity 85.1396 cm3 Polarizability 33.45354 Å3
Polar Surface Area 46.53 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
125-127 °C(lit.) expand Show data source
125-127°C expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
26-37 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
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
98% expand Show data source
Linear Formula
[C2H5C(CH3)2]2C6H3OCH2CO2H expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 385786 external link
Packaging
25 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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