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7443-55-2 molecular structure
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(1S,3S)-3-methylcyclohexan-1-ol

ChemBase ID: 112652
Molecular Formular: C7H14O
Molecular Mass: 114.18546
Monoisotopic Mass: 114.10446507
SMILES and InChIs

SMILES:
C[C@H]1CCC[C@H](O)C1
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-BQBZGAKWSA-N

Cite this record

CBID:112652 http://www.chembase.cn/molecule-112652.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,3S)-3-methylcyclohexan-1-ol
IUPAC Traditional name
(1S,3S)-3-methylcyclohexan-1-ol
Synonyms
trans-3-METHYLCYCLOHEXANOL
CAS Number
7443-55-2
PubChem SID
162097536
PubChem CID
642633

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
05225171 external link Add to cart Please log in.
Data Source Data ID
PubChem 642633 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

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 05225171 external link
MP Biomedicals Rare Chemical collection

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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