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55646-01-0 molecular structure
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2,2,5,7,8-pentamethyl-3,4-dihydro-2H-1-benzopyran

ChemBase ID: 137314
Molecular Formular: C14H20O
Molecular Mass: 204.308
Monoisotopic Mass: 204.15141526
SMILES and InChIs

SMILES:
Cc1cc(c2c(c1C)OC(CC2)(C)C)C
Canonical SMILES:
Cc1cc(C)c2c(c1C)OC(CC2)(C)C
InChI:
InChI=1S/C14H20O/c1-9-8-10(2)12-6-7-14(4,5)15-13(12)11(9)3/h8H,6-7H2,1-5H3
InChIKey:
XFZYPCNLVHSQTG-UHFFFAOYSA-N

Cite this record

CBID:137314 http://www.chembase.cn/molecule-137314.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,2,5,7,8-pentamethyl-3,4-dihydro-2H-1-benzopyran
IUPAC Traditional name
2,2,5,7,8-pentamethyl-3,4-dihydro-1-benzopyran
Synonyms
3,4-Dihydro-2,2,5,7,8-pentamethyl-2H-1-benzopyran
2,2,5,7,8-Pentamethylchroman
3,4-二氢-2,2,5,7,8-五甲基-2H-1-苯并吡喃
2,2,5,7,8-五甲基色满
CAS Number
55646-01-0
MDL Number
MFCD00192381
PubChem SID
162231578
24865191
PubChem CID
1797807

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 1797807 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.5374475  LogD (pH = 7.4) 4.5374475 
Log P 4.5374475  Molar Refractivity 64.6124 cm3
Polarizability 24.722662 Å3 Polar Surface Area 9.23 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
36-41 °C(lit.) expand Show data source
Flash Point
>113 °C expand Show data source
>235.4 °F 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, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
95% expand Show data source
Empirical Formula (Hill Notation)
C14H20O expand Show data source
Classification
Derivatives & analogs of Natural Compounds expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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