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144177-48-0 molecular structure
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(1R,2S,4R)-2-(chloromethoxy)-4-methyl-1-(propan-2-yl)cyclohexane

ChemBase ID: 150394
Molecular Formular: C11H21ClO
Molecular Mass: 204.73684
Monoisotopic Mass: 204.12809297
SMILES and InChIs

SMILES:
C[C@@H]1CC[C@@H]([C@H](C1)OCCl)C(C)C
Canonical SMILES:
ClCO[C@H]1C[C@H](C)CC[C@@H]1C(C)C
InChI:
InChI=1S/C11H21ClO/c1-8(2)10-5-4-9(3)6-11(10)13-7-12/h8-11H,4-7H2,1-3H3/t9-,10-,11+/m1/s1
InChIKey:
XOPLTFUYFXWFGB-MXWKQRLJSA-N

Cite this record

CBID:150394 http://www.chembase.cn/molecule-150394.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1R,2S,4R)-2-(chloromethoxy)-4-methyl-1-(propan-2-yl)cyclohexane
IUPAC Traditional name
(1R,2S,4R)-2-(chloromethoxy)-1-isopropyl-4-methylcyclohexane
Synonyms
(+)-Chloromethyl isomenthyl ether
(+)-氯甲基异薄荷基醚
CAS Number
144177-48-0
MDL Number
MFCD00216951
PubChem SID
162244555
24868842
PubChem CID
20055627

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
453692 external link Add to cart Please log in.
Data Source Data ID
PubChem 20055627 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.9211566  LogD (pH = 7.4) 3.9211566 
Log P 3.9211566  Molar Refractivity 56.8359 cm3
Polarizability 22.776318 Å3 Polar Surface Area 9.23 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
206 °C(lit.) expand Show data source
Flash Point
106 °C expand Show data source
222.8 °F expand Show data source
Density
0.988 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.468(lit.) expand Show data source
Optical Rotation
[α]20/D +57°, neat expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 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
Storage Temperature
-20°C expand Show data source
Purity
97% expand Show data source
Empirical Formula (Hill Notation)
C11H21ClO expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 453692 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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