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1323-00-8 molecular structure
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2-methyl-5-{2-methyl-3-methylidenebicyclo[2.2.1]heptan-2-yl}pent-2-en-1-yl acetate 5-{2,3-dimethyltricyclo[2.2.1.0^{2,6}]heptan-3-yl}-2-methylpent-2-en-1-yl acetate

ChemBase ID: 111225
Molecular Formular: C34H52O4
Molecular Mass: 524.77428
Monoisotopic Mass: 524.38656014
SMILES and InChIs

SMILES:
CC(=O)OC/C(=C/CCC1(C)C2CCC(C2)C1=C)/C.CC(=O)OC/C(=C/CCC1(C)C2CC3C(C2)C13C)/C
Canonical SMILES:
C/C(=C\CCC1(C)C2CC3C1(C)C3C2)/COC(=O)C.C/C(=C\CCC1(C)C2CCC(C1=C)C2)/COC(=O)C
InChI:
InChI=1S/2C17H26O2/c1-11(10-19-12(2)18)6-5-7-16(3)13-8-14-15(9-13)17(14,16)4;1-12(11-19-14(3)18)6-5-9-17(4)13(2)15-7-8-16(17)10-15/h6,13-15H,5,7-10H2,1-4H3;6,15-16H,2,5,7-11H2,1,3-4H3
InChIKey:
ZUPBLUYKASBIGF-UHFFFAOYSA-N

Cite this record

CBID:111225 http://www.chembase.cn/molecule-111225.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-methyl-5-{2-methyl-3-methylidenebicyclo[2.2.1]heptan-2-yl}pent-2-en-1-yl acetate 5-{2,3-dimethyltricyclo[2.2.1.0^{2,6}]heptan-3-yl}-2-methylpent-2-en-1-yl acetate
IUPAC Traditional name
2-methyl-5-{2-methyl-3-methylidenebicyclo[2.2.1]heptan-2-yl}pent-2-en-1-yl acetate 5-{2,3-dimethyltricyclo[2.2.1.0^{2,6}]heptan-3-yl}-2-methylpent-2-en-1-yl acetate
Synonyms
SANTALYL ACETATE
CAS Number
1323-00-8
PubChem SID
162096794
PubChem CID
71299776

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
05218256 external link Add to cart Please log in.
Data Source Data ID
PubChem 71299776 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.6796637  LogD (pH = 7.4) 3.6796637 
Log P 3.6796637  Molar Refractivity 78.3786 cm3
Polarizability 30.87284 Å3 Polar Surface Area 26.3 Å2
Rotatable Bonds 12  Lipinski's Rule of Five false 

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 - 05218256 external link
MP Biomedicals Rare Chemical collection

REFERENCES

REFERENCES

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PATENTS

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