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162245219 molecular structure
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(1S,2R,4S)-2-(2-phenylpropan-2-yl)-4-(propan-2-yl)cyclohexan-1-ol

ChemBase ID: 151060
Molecular Formular: C18H28O
Molecular Mass: 260.41432
Monoisotopic Mass: 260.21401552
SMILES and InChIs

SMILES:
CC(C)[C@H]1CC[C@@H]([C@H](C1)C(C)(C)c1ccccc1)O
Canonical SMILES:
CC([C@H]1CC[C@@H]([C@H](C1)C(c1ccccc1)(C)C)O)C
InChI:
InChI=1S/C18H28O/c1-13(2)14-10-11-17(19)16(12-14)18(3,4)15-8-6-5-7-9-15/h5-9,13-14,16-17,19H,10-12H2,1-4H3/t14-,16-,17-/m0/s1
InChIKey:
ZJHNUUVRRFRSFM-XIRDDKMYSA-N

Cite this record

CBID:151060 http://www.chembase.cn/molecule-151060.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,2R,4S)-2-(2-phenylpropan-2-yl)-4-(propan-2-yl)cyclohexan-1-ol
IUPAC Traditional name
(1S,2R,4S)-4-isopropyl-2-(2-phenylpropan-2-yl)cyclohexan-1-ol
Synonyms
(1S,2R,4S)-(+)-4-(1-Methylethyl)-2-(1-methyl-1-phenylethyl)cyclohexanol
(1S,2R,4S)-(+)-4-(1-甲基乙基)-2-(1-甲基-1-苯基乙基)环己醇
PubChem SID
162245219
24868807
PubChem CID
16212961

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
453420 external link Add to cart Please log in.
Data Source Data ID
PubChem 16212961 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.922459  H Acceptors
H Donor LogD (pH = 5.5) 4.829712 
LogD (pH = 7.4) 4.829712  Log P 4.829712 
Molar Refractivity 81.165 cm3 Polarizability 32.28846 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
68-71 °C(lit.) expand Show data source
Optical Rotation
[α]20/D +35°, c = 1 in ethanol expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Purity
98% expand Show data source
Optical Purity
ee: 99% (HPLC) expand Show data source
Linear Formula
(CH3)2CHC6H9[C(CH3)2C6H5]OH expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 453420 external link
Packaging
1 g in glass bottle
Application
Cyclohexyl-based chiral auxiliary that provides equal or greater levels of asymmetric induction when compared to menthol or 8-phenylmenthol in a variety of reactions.1,2,3,4

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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