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20549-47-7 molecular structure
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(1R,2R,5R)-2-methyl-5-(prop-1-en-2-yl)cyclohexan-1-ol

ChemBase ID: 152307
Molecular Formular: C10H18O
Molecular Mass: 154.24932
Monoisotopic Mass: 154.1357652
SMILES and InChIs

SMILES:
C[C@@H]1CC[C@H](C[C@H]1O)C(=C)C
Canonical SMILES:
CC(=C)[C@@H]1CC[C@H]([C@@H](C1)O)C
InChI:
InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)10(11)6-9/h8-11H,1,4-6H2,2-3H3/t8-,9-,10-/m1/s1
InChIKey:
KRCZYMFUWVJCLI-OPRDCNLKSA-N

Cite this record

CBID:152307 http://www.chembase.cn/molecule-152307.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1R,2R,5R)-2-methyl-5-(prop-1-en-2-yl)cyclohexan-1-ol
IUPAC Traditional name
(-)-dihydrocarveol
Synonyms
(1R,2R,5R)-5-Isopropenyl-2-methylcyclohexanol
(-)-Dihydrocarveol
(1R,2R,5R)-5-异丙烯基-2-甲基环己醇
(-)-二氢香芹醇
CAS Number
20549-47-7
MDL Number
MFCD00210042
Beilstein Number
2433199
PubChem SID
24863165
162246452
PubChem CID
443163

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
37278 external link Add to cart Please log in.
Data Source Data ID
PubChem 443163 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 18.9946  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)
Flash Point
194 °F expand Show data source
90 °C expand Show data source
Density
0.926 g/mL at 20 °C(lit.) expand Show data source
Refractive Index
n20/D 1.476 expand Show data source
Optical Rotation
[α]20/D -20±1°, neat expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 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
Purity
≥95.0% (sum of enantiomers, GC) expand Show data source
Compostion
iso-, ~6% expand Show data source
n-, ~75% expand Show data source
neo-, ~3% expand Show data source
neoiso-, ~13% expand Show data source
Empirical Formula (Hill Notation)
C10H18O expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 37278 external link
Packaging
1 mL in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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