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104870-56-6 molecular structure
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(1S,2R,5S)-5-methyl-2-(prop-1-en-2-yl)cyclohexan-1-ol

ChemBase ID: 149428
Molecular Formular: C10H18O
Molecular Mass: 154.24932
Monoisotopic Mass: 154.1357652
SMILES and InChIs

SMILES:
C[C@H]1CC[C@@H]([C@H](C1)O)C(=C)C
Canonical SMILES:
C[C@H]1CC[C@@H]([C@H](C1)O)C(=C)C
InChI:
InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)6-10(9)11/h8-11H,1,4-6H2,2-3H3/t8-,9+,10-/m0/s1
InChIKey:
ZYTMANIQRDEHIO-AEJSXWLSSA-N

Cite this record

CBID:149428 http://www.chembase.cn/molecule-149428.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,2R,5S)-5-methyl-2-(prop-1-en-2-yl)cyclohexan-1-ol
IUPAC Traditional name
(1S,2R,5S)-5-methyl-2-(prop-1-en-2-yl)cyclohexan-1-ol
Synonyms
(1S,2R,5S)-2-Isopropenyl-5-methylcyclohexanol
(1S,3S,4R)-p-Menth-8-en-3-ol
(+)-Isopulegol
(1S,2R,5S)-2-异丙烯基-5-甲基环己醇
(1S,3S,4R)-对薄荷-8-烯-3-醇
(+)-异蒲勒醇
CAS Number
104870-56-6
MDL Number
MFCD00213790
Beilstein Number
4659691
PubChem SID
24881708
24867322
162243593
PubChem CID
1268090

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 1268090 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 19.465338  H Acceptors
H Donor LogD (pH = 5.5) 2.3166273 
LogD (pH = 7.4) 2.3166273  Log P 2.3166273 
Molar Refractivity 47.2228 cm3 Polarizability 18.809866 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
91 °C/12 mmHg(lit.) expand Show data source
Flash Point
172.4 °F expand Show data source
78 °C expand Show data source
Density
0.912 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.469(lit.) expand Show data source
n20/D 1.470 expand Show data source
Optical Rotation
[α]20/D +22±0.5°, neat expand Show data source
[α]20/D +22°, neat 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
German water hazard class
3 expand Show data source
Risk Statements
22-36/37/38 expand Show data source
Safety Statements
26-36/37/39 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-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
≥99.0% (sum of enantiomers, GC) expand Show data source
99% expand Show data source
Grade
analytical standard, for terpene analysis expand Show data source
Optical Purity
enantiomeric ratio: ≥99.0:1.0 (GC) expand Show data source
Shelf Life
(limited shelf life, expiry date on the label) expand Show data source
Empirical Formula (Hill Notation)
C10H18O expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 439053 external link
Packaging
1 mL in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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