Home > Compound List > Compound details
14002-80-3 molecular structure
click picture or here to close

methyl 3-hydroxy-2,2-dimethylpropanoate

ChemBase ID: 88814
Molecular Formular: C6H12O3
Molecular Mass: 132.15768
Monoisotopic Mass: 132.07864424
SMILES and InChIs

SMILES:
O(C(=O)C(C)(CO)C)C
Canonical SMILES:
OCC(C(=O)OC)(C)C
InChI:
InChI=1S/C6H12O3/c1-6(2,4-7)5(8)9-3/h7H,4H2,1-3H3
InChIKey:
KJRFTNVYOAGTHK-UHFFFAOYSA-N

Cite this record

CBID:88814 http://www.chembase.cn/molecule-88814.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 3-hydroxy-2,2-dimethylpropanoate
IUPAC Traditional name
methyl 3-hydroxy-2,2-dimethylpropanoate
Synonyms
Methyl 2,2-dimethyl-3-hydroxypropionate
Methyl 2,2-dimethyl-3-hydroxypropanoate 98%
Methyl 3-hydroxy-2,2-dimethylpropanoate
Methyl 2,2-dimethyl-3-hydroxypropionate
2,2-二甲基-3-羟基丙酸甲酯
CAS Number
14002-80-3
EC Number
237-805-3
MDL Number
MFCD00009707
PubChem SID
24853633
162075719
PubChem CID
84152

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 84152 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.893201  H Acceptors
H Donor LogD (pH = 5.5) 0.44131362 
LogD (pH = 7.4) 0.4413136  Log P 0.44131362 
Molar Refractivity 32.8899 cm3 Polarizability 13.213227 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
-16°C expand Show data source
Boiling Point
177-178 °C/740 mmHg(lit.) expand Show data source
177-178°C expand Show data source
Flash Point
168.8 °F expand Show data source
76 °C expand Show data source
76°C expand Show data source
Density
1.036 expand Show data source
1.036 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.428(lit.) expand Show data source
Storage Warning
Irritant expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Purity
95+% expand Show data source
98% expand Show data source
Linear Formula
HOCH2C(CH3)2CO2CH3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 227455 external link
Packaging
25 g in glass bottle

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle