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1004-24-6 molecular structure
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(4-methylidenecyclohexyl)methanol

ChemBase ID: 43811
Molecular Formular: C8H14O
Molecular Mass: 126.19616
Monoisotopic Mass: 126.10446507
SMILES and InChIs

SMILES:
C1(=C)CCC(CC1)CO
Canonical SMILES:
OCC1CCC(=C)CC1
InChI:
InChI=1S/C8H14O/c1-7-2-4-8(6-9)5-3-7/h8-9H,1-6H2
InChIKey:
VEDQBZWFMDUFHU-UHFFFAOYSA-N

Cite this record

CBID:43811 http://www.chembase.cn/molecule-43811.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(4-methylidenecyclohexyl)methanol
IUPAC Traditional name
(4-methylidenecyclohexyl)methanol
Synonyms
(4-Methylenecyclohexyl)methanol
CAS Number
1004-24-6
MDL Number
MFCD00045564
PubChem SID
162048574
PubChem CID
13860

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 13860 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 17.711708  H Acceptors
H Donor LogD (pH = 5.5) 1.5350795 
LogD (pH = 7.4) 1.5350795  Log P 1.5350795 
Molar Refractivity 38.3324 cm3 Polarizability 15.119015 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
Oil expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false 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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