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5441-52-1 molecular structure
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3,5-dimethylcyclohexan-1-ol

ChemBase ID: 152492
Molecular Formular: C8H16O
Molecular Mass: 128.21204
Monoisotopic Mass: 128.12011513
SMILES and InChIs

SMILES:
CC1CC(CC(C1)O)C
Canonical SMILES:
CC1CC(C)CC(C1)O
InChI:
InChI=1S/C8H16O/c1-6-3-7(2)5-8(9)4-6/h6-9H,3-5H2,1-2H3
InChIKey:
WIYNOPYNRFPWNB-UHFFFAOYSA-N

Cite this record

CBID:152492 http://www.chembase.cn/molecule-152492.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3,5-dimethylcyclohexan-1-ol
IUPAC Traditional name
3,5-dimethylcyclohexanol
Synonyms
3,5-Dimethylcyclohexanol
3,5-Dimethylcyclohexanol
3,5-dimethylcyclohexan-1-ol
3,5-二甲基环己醇
CAS Number
5441-52-1
EC Number
226-630-8
MDL Number
MFCD00001447
Beilstein Number
2036694
PubChem SID
162246637
24864925
PubChem CID
21584

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 21584 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 18.6682  H Acceptors
H Donor LogD (pH = 5.5) 1.8547316 
LogD (pH = 7.4) 1.8547317  Log P 1.8547317 
Molar Refractivity 38.3727 cm3 Polarizability 15.356882 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
11-12 °C(lit.) expand Show data source
Boiling Point
185-186 °C(lit.) expand Show data source
Flash Point
165.2 °F expand Show data source
74 °C expand Show data source
Density
0.892 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.455 expand Show data source
n20/D 1.455(lit.) expand Show data source
Hydrophobicity(logP)
2.305 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Purity
≥97.0% (GC) expand Show data source
95% expand Show data source
95+% expand Show data source
Linear Formula
(CH3)2C6H9OH expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 40050 external link
Packaging
100 mL in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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