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24965-90-0 molecular structure
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(1R,3S)-3-methylcyclohexan-1-ol

ChemBase ID: 295596
Molecular Formular: C7H14O
Molecular Mass: 114.18546
Monoisotopic Mass: 114.10446507
SMILES and InChIs

SMILES:
C[C@H]1CCC[C@H](C1)O
Canonical SMILES:
C[C@H]1CCC[C@H](C1)O
InChI:
InChI=1S/C7H14O/c1-6-3-2-4-7(8)5-6/h6-8H,2-5H2,1H3/t6-,7+/m0/s1
InChIKey:
HTSABYAWKQAHBT-NKWVEPMBSA-N

Cite this record

CBID:295596 http://www.chembase.cn/molecule-295596.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1R,3S)-3-methylcyclohexan-1-ol
IUPAC Traditional name
3-methylcyclohexanol (cis)
Synonyms
cis-3-Methylcyclohexanol
顺-3-甲基环己醇
CAS Number
24965-90-0
MDL Number
MFCD00067155
PubChem SID
180681127
PubChem CID
21599

DATA SOURCES

DATA SOURCES

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Data Source Data ID
PubChem 21599 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 18.40577  H Acceptors
H Donor LogD (pH = 5.5) 1.5677125 
LogD (pH = 7.4) 1.5677125  Log P 1.5677125 
Molar Refractivity 33.8241 cm3 Polarizability 13.512976 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)
Flash Point
73°C(163°F) expand Show data source
TSCA Listed
expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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