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135441-88-2 molecular structure
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(4S,4aS,8aS)-8a-(2H3)methyl-4-methyl-decahydronaphthalen-4a-ol

ChemBase ID: 169618
Molecular Formular: C12H22O
Molecular Mass: 182.30248
Monoisotopic Mass: 182.16706532
SMILES and InChIs

SMILES:
C1CC[C@]2([C@@](C1)(CCC[C@@H]2C)C)O
Canonical SMILES:
C[C@H]1CCC[C@]2([C@]1(O)CCCC2)C
InChI:
InChI=1S/C12H22O/c1-10-6-5-8-11(2)7-3-4-9-12(10,11)13/h10,13H,3-9H2,1-2H3/t10-,11-,12-/m0/s1
InChIKey:
JLPUXFOGCDVKGO-SRVKXCTJSA-N

Cite this record

CBID:169618 http://www.chembase.cn/molecule-169618.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(4S,4aS,8aS)-8a-(2H3)methyl-4-methyl-decahydronaphthalen-4a-ol
IUPAC Traditional name
(4S,4aS,8aS)-8a-(2H3)methyl-4-methyl-octahydronaphthalen-4a-ol
Synonyms
(4R,4aR,8aS)-rel-Octahydro-4,8a-dimethyl-4a(2H)-naphthalenol-d3
(4α,4aα,8aβ)-(+/-)-Octahydro-4,8a-dimethyl-4a(2H)-naphthalenol-d3
(+/-)-Geosmin-d3
DL-Geosmin-d3
rac Geosmin-d3
CAS Number
135441-88-2
PubChem SID
162263750
PubChem CID
71317063

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC G364502 external link Add to cart
PubChem 71317063 external link
Data Source Data ID Price
TRC
G364502 external link Add to cart Please log in.
Data Source Data ID
PubChem 71317063 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.1725807  LogD (pH = 7.4) 3.1725817 
Log P 3.1725817  Molar Refractivity 54.5778 cm3
Polarizability 22.001043 Å3 Polar Surface Area 20.23 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Apperance
Clorless Oil expand Show data source
Boiling Point
270°C expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - G364502 external link
Labelled Geosmin. Major volatile component of beet essence, also determined to be the potent earthy odor contaminant of fish, beans, water.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Gerber, N.N., et al.: Biotechnol. Bioeng., 9, 321 (1967)
  • • Buttery, R.G., et al.: J. Agric. Food Chem., 24, 419 (1967)
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PATENTS

PATENTS

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INTERNET

INTERNET

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