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473-15-4 molecular structure
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2-[(2R,4aR,8aS)-4a-methyl-8-methylidene-decahydronaphthalen-2-yl]propan-2-ol

ChemBase ID: 153663
Molecular Formular: C15H26O
Molecular Mass: 222.36634
Monoisotopic Mass: 222.19836545
SMILES and InChIs

SMILES:
C[C@]12CCCC(=C)[C@@H]1C[C@@H](CC2)C(C)(C)O
Canonical SMILES:
C=C1CCC[C@]2([C@H]1C[C@@H](CC2)C(O)(C)C)C
InChI:
InChI=1S/C15H26O/c1-11-6-5-8-15(4)9-7-12(10-13(11)15)14(2,3)16/h12-13,16H,1,5-10H2,2-4H3/t12-,13+,15-/m1/s1
InChIKey:
BOPIMTNSYWYZOC-VNHYZAJKSA-N

Cite this record

CBID:153663 http://www.chembase.cn/molecule-153663.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[(2R,4aR,8aS)-4a-methyl-8-methylidene-decahydronaphthalen-2-yl]propan-2-ol
IUPAC Traditional name
β-eudesmol
Synonyms
(2R,4aR,8aS)-Decahydro-8-methylene-α,α,4a-trimethyl-2-naphthylmethanol
β-Eudesmol
CAS Number
473-15-4
MDL Number
MFCD00210502
Beilstein Number
5735560
PubChem SID
24850699
162247802
PubChem CID
91457

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
17790 external link Add to cart Please log in.
Data Source Data ID
PubChem 91457 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 19.317402  H Acceptors
H Donor LogD (pH = 5.5) 3.5317278 
LogD (pH = 7.4) 3.531728  Log P 3.531728 
Molar Refractivity 68.3615 cm3 Polarizability 27.301434 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)
Melting Point
72-74 °C(lit.) expand Show data source
RTECS
QJ9698500 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
2 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥90% (HPLC) expand Show data source
Empirical Formula (Hill Notation)
C15H26O expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 17790 external link
Application
β-Eudesmol can be used to study biochemicals found in plants. β-Eudesmol has been used in a study to investigate the chemical composition, antioxidant, antimicrobial and anti-wood-decay fungal activities of the essential oil isolated from the twigs of Taiwania cryptomerioides from Taiwan. β-Eudesmol has also been used in a study that contributed towards the discovery of new antifungal agents, by investigating the properties of the heartwood essential oils of two trees growing in New Caledonia, Callitris neocaledonica and C. sulcata (Cupressaceae).

REFERENCES

REFERENCES

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PATENTS

PATENTS

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