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36861-47-9 molecular structure
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(1S,4R)-1,7,7-trimethyl-3-[(4-methylphenyl)methylidene]bicyclo[2.2.1]heptan-2-one

ChemBase ID: 154125
Molecular Formular: C18H22O
Molecular Mass: 254.36668
Monoisotopic Mass: 254.16706532
SMILES and InChIs

SMILES:
Cc1ccc(cc1)/C=C/1\[C@@H]2CC[C@](C1=O)(C2(C)C)C
Canonical SMILES:
Cc1ccc(cc1)/C=C\1/C(=O)[C@@]2(C([C@H]1CC2)(C)C)C
InChI:
InChI=1S/C18H22O/c1-12-5-7-13(8-6-12)11-14-15-9-10-18(4,16(14)19)17(15,2)3/h5-8,11,15H,9-10H2,1-4H3/t15-,18+/m0/s1
InChIKey:
HEOCBCNFKCOKBX-MAUKXSAKSA-N

Cite this record

CBID:154125 http://www.chembase.cn/molecule-154125.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,4R)-1,7,7-trimethyl-3-[(4-methylphenyl)methylidene]bicyclo[2.2.1]heptan-2-one
IUPAC Traditional name
(1S,4R)-1,7,7-trimethyl-3-[(4-methylphenyl)methylidene]bicyclo[2.2.1]heptan-2-one
Synonyms
1,7,7-Trimethyl-3-(4-methylbenzylidene)-norbornan-2-one
1,7,7-Trimethyl-3-[(4-methylphenyl)methylene]-bicyclo[2.2.1]heptan-2-one
4-MBC
4-Methylbenzylidene camphor
3-(4-Methylbenzylidene)camphor
CAS Number
36861-47-9
EC Number
253-242-6
Beilstein Number
9213949
PubChem SID
162248264
PubChem CID
6989205

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
78551 external link Add to cart Please log in.
Data Source Data ID
PubChem 6989205 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 5.1208534  LogD (pH = 7.4) 5.1208534 
Log P 5.1208534  Molar Refractivity 79.6796 cm3
Polarizability 30.83798 Å3 Polar Surface Area 17.07 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
RTECS
DT5099565 expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
2 expand Show data source
Risk Statements
63 expand Show data source
Safety Statements
36/37 expand Show data source
GHS Pictograms
GHS08 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H361 expand Show data source
GHS Precautionary statements
P281 expand Show data source
Personal Protective Equipment
Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges expand Show data source
Purity
≥98.0% (GC) expand Show data source
Empirical Formula (Hill Notation)
C18H22O expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 78551 external link
General description
An estrogenic endocrine disruptor found to affect the development processes of ductal outgrowth and branching morphogenesis.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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