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41031-50-9 molecular structure
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4-methyl-2-[(3R,5S,7s)-adamantan-1-yl]phenol

ChemBase ID: 145069
Molecular Formular: C17H22O
Molecular Mass: 242.35598
Monoisotopic Mass: 242.16706532
SMILES and InChIs

SMILES:
Cc1cc(c(cc1)O)[C@@]12C[C@H]3C[C@@H](C1)C[C@H](C2)C3
Canonical SMILES:
Oc1ccc(cc1[C@]12C[C@@H]3C[C@@H](C2)C[C@@H](C1)C3)C
InChI:
InChI=1S/C17H22O/c1-11-2-3-16(18)15(4-11)17-8-12-5-13(9-17)7-14(6-12)10-17/h2-4,12-14,18H,5-10H2,1H3/t12-,13+,14-,17-
InChIKey:
XHLJIHBDAJFXBE-ZZNDEYBLSA-N

Cite this record

CBID:145069 http://www.chembase.cn/molecule-145069.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-methyl-2-[(3R,5S,7s)-adamantan-1-yl]phenol
IUPAC Traditional name
4-methyl-2-[(3R,5S,7s)-adamantan-1-yl]phenol
Synonyms
2-(1-Adamantyl)-4-methylphenol
2-(1-金刚烷基)-4-甲基苯酚
CAS Number
41031-50-9
MDL Number
MFCD00168147
PubChem SID
24864613
162239279
PubChem CID
617992

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
394688 external link Add to cart Please log in.
Data Source Data ID
PubChem 617992 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.929992  H Acceptors
H Donor LogD (pH = 5.5) 4.531742 
LogD (pH = 7.4) 4.531616  Log P 4.5317435 
Molar Refractivity 73.7882 cm3 Polarizability 28.867437 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
128-130 °C(lit.) expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
99% expand Show data source
Empirical Formula (Hill Notation)
C17H22O expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 394688 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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