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287111-36-8 molecular structure
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4-hydroxy-4-methyl(2,3-13C2)oxan-2-one

ChemBase ID: 150737
Molecular Formular: C6H10O3
Molecular Mass: 132.12710968
Monoisotopic Mass: 132.06970386
SMILES and InChIs

SMILES:
CC1(CCO[13C](=O)[13CH2]1)O
Canonical SMILES:
O=[13C]1OCCC([13CH2]1)(C)O
InChI:
InChI=1S/C6H10O3/c1-6(8)2-3-9-5(7)4-6/h8H,2-4H2,1H3/i4+1,5+1
InChIKey:
JYVXNLLUYHCIIH-MQIHXRCWSA-N

Cite this record

CBID:150737 http://www.chembase.cn/molecule-150737.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-hydroxy-4-methyl(2,3-13C2)oxan-2-one
IUPAC Traditional name
4-hydroxy-4-methyl(2,3-13C2)oxan-2-one
Synonyms
DL-Mevalonic-1,2-13C2 lactone
Mevalonolactone-1,2-13C2
DL-甲瓦龙酸-1,2-13C2 内酯
甲瓦龙酸内酯-1,2-13C2
CAS Number
287111-36-8
MDL Number
MFCD00084029
PubChem SID
162244898
24872750
PubChem CID
66995410

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
492450 external link Add to cart Please log in.
Data Source Data ID
PubChem 66995410 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.71489  H Acceptors
H Donor LogD (pH = 5.5) -0.42890844 
LogD (pH = 7.4) -0.42890847  Log P -0.42890844 
Molar Refractivity 31.0192 cm3 Polarizability 12.506425 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
28 °C(lit.) expand Show data source
Boiling Point
150 °C/5 mmHg(lit.) expand Show data source
Flash Point
113 °C expand Show data source
235.4 °F expand Show data source
Refractive Index
n20/D 1.473(lit.) expand Show data source
Mass Shift
M+5 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
98% (CP) expand Show data source
Isotopic Purity
99 atom % 13C expand Show data source
Mol. Weight
mol wt 132.13 by atom % calculation expand Show data source
Empirical Formula (Hill Notation)
13C2C4H10O3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 492450 external link
Packaging
500 mg in ampule
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

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PATENTS

PATENTS

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INTERNET

INTERNET

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