Home > Compound List > Compound details
233276-38-5 molecular structure
click picture or here to close

4-methyloxane-4-carboxylic acid

ChemBase ID: 63444
Molecular Formular: C7H12O3
Molecular Mass: 144.16838
Monoisotopic Mass: 144.07864424
SMILES and InChIs

SMILES:
C1(C(=O)O)(C)CCOCC1
Canonical SMILES:
OC(=O)C1(C)CCOCC1
InChI:
InChI=1S/C7H12O3/c1-7(6(8)9)2-4-10-5-3-7/h2-5H2,1H3,(H,8,9)
InChIKey:
VZWFVINYTCLXGC-UHFFFAOYSA-N

Cite this record

CBID:63444 http://www.chembase.cn/molecule-63444.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-methyloxane-4-carboxylic acid
IUPAC Traditional name
4-methyloxane-4-carboxylic acid
Synonyms
4-Methyltetrahydro-2H-pyran-4-carboxylic acid
4-methyloxane-4-carboxylic acid
CAS Number
233276-38-5
MDL Number
MFCD11977785
PubChem SID
162029183
PubChem CID
11571820

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 11571820 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.460296  H Acceptors
H Donor LogD (pH = 5.5) -0.3225552 
LogD (pH = 7.4) -2.087131  Log P 0.7536744 
Molar Refractivity 35.8954 cm3 Polarizability 14.158536 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
62 - 64°C expand Show data source
Hydrophobicity(logP)
-0.043 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
95% expand Show data source
97% expand Show data source

DETAILS

DETAILS

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