Home > Compound List > Compound details
6228-78-0 molecular structure
click picture or here to close

2-methyl(1-13C)propanoic acid

ChemBase ID: 135096
Molecular Formular: C4H8O2
Molecular Mass: 89.09777484
Monoisotopic Mass: 89.05578433
SMILES and InChIs

SMILES:
CC(C)[13C](=O)O
Canonical SMILES:
CC([13C](=O)O)C
InChI:
InChI=1S/C4H8O2/c1-3(2)4(5)6/h3H,1-2H3,(H,5,6)/i4+1
InChIKey:
KQNPFQTWMSNSAP-AZXPZELESA-N

Cite this record

CBID:135096 http://www.chembase.cn/molecule-135096.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-methyl(1-13C)propanoic acid
IUPAC Traditional name
2-methyl(1-13C)propanoic acid
Synonyms
2-Methylpropionic acid-1-13C
Isobutyric acid-1-13C
2-甲基丙酸-1-13C
异丁酸-1-13C
CAS Number
6228-78-0
MDL Number
MFCD00673661
PubChem SID
162229371
PubChem CID
12241224

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
606138 external link Add to cart Please log in.
Data Source Data ID
PubChem 12241224 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.866878  H Acceptors
H Donor LogD (pH = 5.5) 0.29673278 
LogD (pH = 7.4) -1.4724898  Log P 1.0201764 
Molar Refractivity 21.8451 cm3 Polarizability 8.649612 Å3
Polar Surface Area 37.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
-47 °C(lit.) expand Show data source
Boiling Point
153-154 °C(lit.) expand Show data source
Density
0.95 g/mL at 25 °C expand Show data source
Mass Shift
M+1 expand Show data source
UN Number
2529 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
1 expand Show data source
Hazard Class
3 expand Show data source
Packing Group
3 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H312 expand Show data source
GHS Precautionary statements
P280 expand Show data source
RID/ADR
UN 2529 3/PG 3 expand Show data source
Isotopic Purity
99 atom % 13C expand Show data source
Mol. Weight
mol wt 89.10 by atom % calculation expand Show data source
Linear Formula
CH3CH(CH3)13CO2H expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 606138 external link
Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.

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