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68140-48-7 molecular structure
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1-[1,1,2,6-tetramethyl-3-(propan-2-yl)-2,3-dihydro-1H-inden-5-yl]ethan-1-one

ChemBase ID: 178793
Molecular Formular: C18H26O
Molecular Mass: 258.39844
Monoisotopic Mass: 258.19836545
SMILES and InChIs

SMILES:
c1(c(cc2c(c1)C(C(C2C(C)C)C)(C)C)C(=O)C)C
Canonical SMILES:
CC(C1c2cc(C(=O)C)c(cc2C(C1C)(C)C)C)C
InChI:
InChI=1S/C18H26O/c1-10(2)17-12(4)18(6,7)16-8-11(3)14(13(5)19)9-15(16)17/h8-10,12,17H,1-7H3
InChIKey:
IMRYETFJNLKUHK-UHFFFAOYSA-N

Cite this record

CBID:178793 http://www.chembase.cn/molecule-178793.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[1,1,2,6-tetramethyl-3-(propan-2-yl)-2,3-dihydro-1H-inden-5-yl]ethan-1-one
IUPAC Traditional name
traseolide
Synonyms
5-Acetyl-1,1,2,6-tetramethyl-3-isopropylindan
ATH
Traesolide
1-[2,3-Dihydro-1,1,2,6-tetramethyl-3-(1-methylethyl)-1H-inden-5-yl]ethanone
5-Acetyl-1,1,2,6-tetramethyl-3-isopropyl-2,3-dihydroindene
CAS Number
68140-48-7
PubChem SID
164234703
PubChem CID
91696

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC T704500 external link Add to cart
PubChem 91696 external link
Data Source Data ID Price
TRC
T704500 external link Add to cart Please log in.
Data Source Data ID
PubChem 91696 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.299883  H Acceptors
H Donor LogD (pH = 5.5) 4.9446926 
LogD (pH = 7.4) 4.9446926  Log P 4.9446926 
Molar Refractivity 81.6537 cm3 Polarizability 31.551373 Å3
Polar Surface Area 17.07 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

TRC TRC
Toronto Research Chemicals - T704500 external link
A component of Musk fragrances.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Api, A., et al.: Toxicol. Lett., 111, 143 (1999)
  • • Fromme, H., et al.: Water Res., 35, 121 (1999)
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PATENTS

PATENTS

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INTERNET

INTERNET

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