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24965-90-0 molecular structure
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3-methylcyclohexan-1-ol

ChemBase ID: 109760
Molecular Formular: C7H14O
Molecular Mass: 114.18546
Monoisotopic Mass: 114.10446507
SMILES and InChIs

SMILES:
CC1CCCC(O)C1
Canonical SMILES:
CC1CCCC(C1)O
InChI:
InChI=1S/C7H14O/c1-6-3-2-4-7(8)5-6/h6-8H,2-5H2,1H3
InChIKey:
HTSABYAWKQAHBT-UHFFFAOYSA-N

Cite this record

CBID:109760 http://www.chembase.cn/molecule-109760.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-methylcyclohexan-1-ol
IUPAC Traditional name
3-methylcyclohexanol
Synonyms
m-METHYLCYCLOHEXANOL
cis-3-METHYLCYCLOHEXANOL
Hexahydro-m-cresol
3-Methylcyclohexanol, mixture of cis and trans
六氢间甲酚
3-甲基环己醇,顺反异构体混合物
CAS Number
24965-90-0
591-23-1
EC Number
247-152-6
209-709-1
MDL Number
MFCD00001446
Beilstein Number
2036372
PubChem SID
162089240
24848429
PubChem CID
11566

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 11566 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

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
-50°C expand Show data source
Boiling Point
163 °C(lit.) expand Show data source
Flash Point
145.4 °F expand Show data source
63 °C expand Show data source
Density
0.913 g/ml expand Show data source
0.914 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.458(lit.) expand Show data source
RTECS
GW0200000 expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
1 expand Show data source
Risk Statements
20 expand Show data source
R:22 expand Show data source
Safety Statements
24/25 expand Show data source
S:36/37/39 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
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
Purity
99% expand Show data source
Certificate of Analysis
Download expand Show data source
Download expand Show data source
Linear Formula
CH3C6H10OH expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 05212481 external link
MP Biomedicals Rare Chemical collection
MP Biomedicals - 05225154 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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