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7443-70-1 molecular structure
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(1S,2R)-2-methylcyclohexan-1-ol

ChemBase ID: 83764
Molecular Formular: C7H14O
Molecular Mass: 114.18546
Monoisotopic Mass: 114.10446507
SMILES and InChIs

SMILES:
O[C@@H]1[C@H](C)CCCC1
Canonical SMILES:
C[C@@H]1CCCC[C@@H]1O
InChI:
InChI=1S/C7H14O/c1-6-4-2-3-5-7(6)8/h6-8H,2-5H2,1H3/t6-,7+/m1/s1
InChIKey:
NDVWOBYBJYUSMF-RQJHMYQMSA-N

Cite this record

CBID:83764 http://www.chembase.cn/molecule-83764.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,2R)-2-methylcyclohexan-1-ol
IUPAC Traditional name
(1S,2R)-2-methylcyclohexan-1-ol
Synonyms
cis-2-Methylcyclohexan-1-ol
Cis-2-METHYLCYCLOHEXANOL
cis-2-Methylcyclohexanol
顺式-2-甲基环己醇
CAS Number
7443-70-1
EC Number
231-187-9
MDL Number
MFCD00064169
PubChem SID
24852883
162070881
PubChem CID
5325949

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 5325949 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 18.738367  H Acceptors
H Donor LogD (pH = 5.5) 1.6456662 
LogD (pH = 7.4) 1.6456662  Log P 1.6456662 
Molar Refractivity 33.7471 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)
Melting Point
6-8 °C(lit.) expand Show data source
Boiling Point
165 °C(lit.) expand Show data source
Flash Point
138.2 °F expand Show data source
59 °C expand Show data source
Density
0.936 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.465(lit.) expand Show data source
Storage Warning
Irritant expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
UN Number
2617 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
3 expand Show data source
Packing Group
3 expand Show data source
Risk Statements
20 expand Show data source
Safety Statements
24/25 expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H226-H332 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
RID/ADR
UN 2617 3/PG 3 expand Show data source
Purity
98% expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
CH3C6H10OH expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05225153 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - 215295 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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