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2756-56-1 molecular structure
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4,7,7-trimethylbicyclo[2.2.1]heptan-2-yl propanoate

ChemBase ID: 108724
Molecular Formular: C13H22O2
Molecular Mass: 210.31258
Monoisotopic Mass: 210.16197994
SMILES and InChIs

SMILES:
CCC(=O)OC1CC2(C)CCC1C2(C)C
Canonical SMILES:
CCC(=O)OC1CC2(C(C1CC2)(C)C)C
InChI:
InChI=1S/C13H22O2/c1-5-11(14)15-10-8-13(4)7-6-9(10)12(13,2)3/h9-10H,5-8H2,1-4H3
InChIKey:
JFKFGMGWIPRQNZ-UHFFFAOYSA-N

Cite this record

CBID:108724 http://www.chembase.cn/molecule-108724.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4,7,7-trimethylbicyclo[2.2.1]heptan-2-yl propanoate
IUPAC Traditional name
4,7,7-trimethylbicyclo[2.2.1]heptan-2-yl propanoate
Synonyms
ISOBORNYL PROPIONATE
CAS Number
2756-56-1
EC Number
220-410-5
PubChem SID
162094342
PubChem CID
17685

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
05208510 external link Add to cart Please log in.
Data Source Data ID
PubChem 17685 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.0531654  LogD (pH = 7.4) 3.0531654 
Log P 3.0531654  Molar Refractivity 59.1697 cm3
Polarizability 23.978514 Å3 Polar Surface Area 26.3 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 05208510 external link
MP Biomedicals Rare Chemical collection

REFERENCES

REFERENCES

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PATENTS

PATENTS

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