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3740-59-8 molecular structure
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6-methyl-3,4-dihydro-2H-pyran-2-one

ChemBase ID: 145733
Molecular Formular: C6H8O2
Molecular Mass: 112.12652
Monoisotopic Mass: 112.0524295
SMILES and InChIs

SMILES:
CC1=CCCC(=O)O1
Canonical SMILES:
O=C1CCC=C(O1)C
InChI:
InChI=1S/C6H8O2/c1-5-3-2-4-6(7)8-5/h3H,2,4H2,1H3
InChIKey:
DOSOPEZOHKMQPJ-UHFFFAOYSA-N

Cite this record

CBID:145733 http://www.chembase.cn/molecule-145733.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-methyl-3,4-dihydro-2H-pyran-2-one
IUPAC Traditional name
6-methyl-3,4-dihydropyran-2-one
Synonyms
3,4-Dihydro-6-methyl-2H-pyran-2-one
3,4-二氢-6-甲基-2H-吡喃-2-酮
CAS Number
3740-59-8
MDL Number
MFCD00012357
PubChem SID
24858432
162239936
PubChem CID
138034

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
305421 external link Add to cart Please log in.
Data Source Data ID
PubChem 138034 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.67843837  LogD (pH = 7.4) 0.67843837 
Log P 0.67843837  Molar Refractivity 30.8213 cm3
Polarizability 11.587857 Å3 Polar Surface Area 26.3 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
82-83 °C/15 mmHg(lit.) expand Show data source
Flash Point
174.2 °F expand Show data source
79 °C expand Show data source
Density
1.09 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.4677(lit.) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US) expand Show data source
Purity
97% expand Show data source
Empirical Formula (Hill Notation)
C6H8O2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 305421 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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