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7731-29-5 molecular structure
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(1r,4r)-4-methylcyclohexan-1-ol

ChemBase ID: 146171
Molecular Formular: C7H14O
Molecular Mass: 114.18546
Monoisotopic Mass: 114.10446507
SMILES and InChIs

SMILES:
C[C@H]1CC[C@@H](CC1)O
Canonical SMILES:
C[C@@H]1CC[C@H](CC1)O
InChI:
InChI=1S/C7H14O/c1-6-2-4-7(8)5-3-6/h6-8H,2-5H2,1H3/t6-,7-
InChIKey:
MQWCXKGKQLNYQG-LJGSYFOKSA-N

Cite this record

CBID:146171 http://www.chembase.cn/molecule-146171.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1r,4r)-4-methylcyclohexan-1-ol
IUPAC Traditional name
4-methylcyclohexanol (trans)
Synonyms
trans-4-Methylcyclohexanol
反-4-甲基环己醇
反式-4-甲基环己醇
CAS Number
7731-29-5
EC Number
231-790-7
MDL Number
MFCD00064171
PubChem SID
162240370
24846430
PubChem CID
11524

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 11524 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 18.082535  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)
Boiling Point
173-175 °C(lit.) expand Show data source
173-175°C expand Show data source
Flash Point
158 °F expand Show data source
70 °C expand Show data source
72°C(162°F) expand Show data source
Density
0.910 expand Show data source
0.912 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.4550 expand Show data source
n20/D 1.455(lit.) expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
20/21/22-36/37/38 expand Show data source
Safety Statements
26-36/37/39-38 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H227 expand Show data source
H302-H312-H315-H319-H332-H335 expand Show data source
GHS Precautionary statements
P210-P280-P370+P378A-P403+P235-P501A expand Show data source
P261-P280-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Purity
97% expand Show data source
98% expand Show data source
Linear Formula
CH3C6H10OH expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 104191 external link
Packaging
10 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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