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8000-41-7 molecular structure
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1-methyl-4-(prop-1-en-2-yl)cyclohexan-1-ol; 2-(4-methylcyclohex-3-en-1-yl)propan-2-ol

ChemBase ID: 132077
Molecular Formular: C20H36O2
Molecular Mass: 308.49864
Monoisotopic Mass: 308.27153039
SMILES and InChIs

SMILES:
CC1=CCC(CC1)C(C)(C)O.CC(=C)C1CCC(CC1)(C)O
Canonical SMILES:
CC(=C)C1CCC(CC1)(C)O.CC1=CCC(CC1)C(O)(C)C
InChI:
InChI=1S/2C10H18O/c1-8-4-6-9(7-5-8)10(2,3)11;1-8(2)9-4-6-10(3,11)7-5-9/h4,9,11H,5-7H2,1-3H3;9,11H,1,4-7H2,2-3H3
InChIKey:
MGABGZGUMNDCSN-UHFFFAOYSA-N

Cite this record

CBID:132077 http://www.chembase.cn/molecule-132077.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-methyl-4-(prop-1-en-2-yl)cyclohexan-1-ol; 2-(4-methylcyclohex-3-en-1-yl)propan-2-ol
IUPAC Traditional name
terpineol; β-terpineol
Synonyms
Terpineol
松油醇
CAS Number
8000-41-7
EC Number
232-268-1
202-680-6
MDL Number
MFCD00166983
PubChem SID
24888686
162226354
24850047
24901444
24900141
PubChem CID
16211350
FEMA ID
3045
Council of Europe Number
62c
Flavis Number
2.014

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16211350 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 19.402267  H Acceptors
H Donor LogD (pH = 5.5) 2.1742973 
LogD (pH = 7.4) 2.1742976  Log P 2.1742976 
Molar Refractivity 48.4619 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 Pharmacology Properties Product Information Bioassay(PubChem)
Boiling Point
213-218 °C(lit.) expand Show data source
Flash Point
195.8 °F expand Show data source
91 °C expand Show data source
Density
0.93 g/mL at 25 °C(lit.) expand Show data source
0.934 g/mL at 20 °C(lit.) expand Show data source
Refractive Index
n20/D 1.482-1.485 expand Show data source
n20/D 1.484 expand Show data source
RTECS
WZ6600000 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) 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
2 expand Show data source
Risk Statements
36/37/38 expand Show data source
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
H315-H335 expand Show data source
GHS Precautionary statements
P261 expand Show data source
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
Allergens
no known allergens expand Show data source
Purity
~95% expand Show data source
≥97.0% expand Show data source
Grade
Kosher expand Show data source
natural expand Show data source
SAJ first grade expand Show data source
Compostion
α-terpineol, ~65% expand Show data source
β-terpineol, ~10% expand Show data source
γ-terpineol, ~20% expand Show data source
Description
mixture of isomers expand Show data source
Impurities
≤0.5% water expand Show data source
Empirical Formula (Hill Notation)
C10H18O expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 86480 external link
Caution
may crystallize out under cold conditions
Packaging
1, 2.5 L in glass bottle
250 mL in glass bottle
Sigma Aldrich - 16406 external link
Caution
may cristallize out under cold conditions

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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