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5333-40-4 molecular structure
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2-[5-methyl-2-(propan-2-yl)phenoxy]acetic acid

ChemBase ID: 21707
Molecular Formular: C12H16O3
Molecular Mass: 208.25364
Monoisotopic Mass: 208.10994437
SMILES and InChIs

SMILES:
c1(c(ccc(c1)C)C(C)C)OCC(=O)O
Canonical SMILES:
OC(=O)COc1cc(C)ccc1C(C)C
InChI:
InChI=1S/C12H16O3/c1-8(2)10-5-4-9(3)6-11(10)15-7-12(13)14/h4-6,8H,7H2,1-3H3,(H,13,14)
InChIKey:
MURZAHIYMVFXCF-UHFFFAOYSA-N

Cite this record

CBID:21707 http://www.chembase.cn/molecule-21707.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[5-methyl-2-(propan-2-yl)phenoxy]acetic acid
IUPAC Traditional name
2-isopropyl-5-methylphenoxyacetic acid
Synonyms
(2-isopropyl-5-methylphenoxy)acetic acid
2-(2-Isopropyl-5-methylphenoxy)acetic acid
(2-Isopropyl-5-methyl-phenoxy)-acetic acid
CAS Number
5333-40-4
MDL Number
MFCD00021757
PubChem SID
160985014
PubChem CID
220116

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 220116 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.1609354  H Acceptors
H Donor LogD (pH = 5.5) 1.6962647 
LogD (pH = 7.4) -0.007663879  Log P 3.0519884 
Molar Refractivity 57.8378 cm3 Polarizability 22.41214 Å3
Polar Surface Area 46.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
126 - 128°C expand Show data source
Hydrophobicity(logP)
2.876 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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