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| CAS No.: | 106-22-9 |
|---|---|
| Name: | 6-Octen-1-ol,3,7-dimethyl- |
| Molecular Structure: | |
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|
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| Formula: | C10H20O |
| Molecular Weight: | 156.268 |
| Synonyms: | 2,3-Dihydrogeraniol;2,6-Dimethyl-2-octen-8-ol;3,7-Dimethyl-6-octen-1-ol;Cephrol;Citronellol 950;Dihydrogeraniol;Rodinol; |
| EINECS: | 203-375-0 |
| Density: | 0.845 g/cm3 |
| Melting Point: | 77-83 °C(lit.) |
| Boiling Point: | 224.499 °C at 760 mmHg |
| Flash Point: | 98.333 °C |
| Solubility: | slightly soluble in water |
| Appearance: | colourless liquid |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | 36/37/38 |
| Safety: | 26-36-24/25 |
| PSA: | 20.23000 |
| LogP: | 2.75130 |
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- 106-23-0, 26489-02-1
3,7-dimethyl-oct-6-enal
- 106-22-9
Citronellol
| Conditions | Yield |
|---|---|
| With Zn(BH4)2(Ph3P)2 In tetrahydrofuran at 20℃; Reduction; | 100% |
| With hydrogen; aluminum oxide; copper In isopropyl alcohol at 90℃; for 0.75h; | 100% |
| With trimethylamine-N-oxide; sodium formate; C34H44FeN4O4(2+)*2I(1-) In water at 80℃; for 24h; Inert atmosphere; Schlenk technique; | 99% |
| Conditions | Yield |
|---|---|
| With hydrogen; aluminum oxide; copper In isopropyl alcohol at 90℃; for 12h; | 100% |
| With hydrogen; polymer-supported rhodium catalyst In dichloromethane under 1551.49 Torr; for 10h; Hydrogenation; | 96% |
| With 1,1'-bis(diphenylphosphino)ferrocene; [ruthenium(II)(η6-1-methyl-4-isopropyl-benzene)(chloride)(μ-chloride)]2; Butane-1,4-diol; potassium tert-butylate at 110℃; for 24h; Inert atmosphere; | 71% |
| Conditions | Yield |
|---|---|
| With hydrogen; aluminum oxide; copper In isopropyl alcohol at 90℃; for 12h; | 100% |
| With dichloro(η3:η2:η3-dodeca-2,6,10-triene-1,12-diyl)ruthenium(IV); caesium carbonate; isopropyl alcohol at 82℃; for 23h; Inert atmosphere; chemoselective reaction; | 95 %Chromat. |
- 96154-40-4
1-(benzyloxy)-3,7-dimethyloct-6-ene
- 106-22-9
Citronellol
| Conditions | Yield |
|---|---|
| With hydrogen; benzyl bromide; Pd<*>MCM-48 In methanol under 760.051 Torr; for 0.5h; | 99% |
| With aluminium trichloride; N,N-dimethyl-aniline In dichloromethane for 1.5h; Ambient temperature; | 98% |
| With naphthalene; lithium In tetrahydrofuran; methanol at -78℃; for 40h; | 89% |
| Conditions | Yield |
|---|---|
| With [RuCl2((E)-N-(2-(diphenylphosphino)benzyl)-1-(6-((diphenylphosphino)methyl)pyridin-2-yl)methanimine)]; hydrogen; sodium ethanolate at 80℃; under 37503.8 Torr; for 5h; Autoclave; | 98% |
| With lithium aluminium tetrahydride Yield given; |
- 106-22-9
Citronellol
| Conditions | Yield |
|---|---|
| With ammonium cerium(IV) nitrate In water; acetonitrile at 0℃; for 0.5h; Product distribution; | 98% |
- 90243-41-7
2-(3,7-dimethyloct-6-enyloxy)-tetrahydro-2H-pyran
- 106-22-9
Citronellol
| Conditions | Yield |
|---|---|
| With SA-3 silica-alumina gel In methanol at 120℃; for 2.16667h; | 98% |
| With SA-3 silica-alumina gel In methanol at 120℃; for 2.16667h; Product distribution; other ethers, var. silica-alumina gels, temp. and time; | 98% |
| With copper dichloride In methanol at 20℃; Hydrolysis; | 90% |
| With CuCl2*2H2O In methanol at 20℃; for 1.25h; | 90% |
| With boron trifluoride diethyl etherate; sodium cyanoborohydride In tetrahydrofuran for 3h; Ambient temperature; | 80% |
- 106-22-9
Citronellol
| Conditions | Yield |
|---|---|
| With SA-3 silica-alumina gel In methanol at 120℃; for 1.33333h; | 98% |
- 106-22-9
Citronellol
| Conditions | Yield |
|---|---|
| With dibromotriphenylphosphorane In dichloromethane at -50℃; for 2h; | 97% |
- 18419-09-5
(3,7-dimethyloct-6-enyloxy)trimethylsilane
- 106-22-9
Citronellol
| Conditions | Yield |
|---|---|
| With SA-3 silica-alumina gel In methanol for 1.16667h; Ambient temperature; | 97% |
| With 18-crown-6 ether In ethanol; water at 45℃; for 3h; Green chemistry; | 91% |
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Consensus Reports
Citronellol (106-22-9) is reported in EPA TSCA Inventory.
Specification
The Citronellol, with the CAS registry number 106-22-9, is also known as 2,3-Dihydrogeraniol. It belongs to the product categories of Acyclic Monoterpenes; Biochemistry; Terpenes; Alphabetical Listings; C-D; Flavors and Fragrances; Acyclic; Alcohols; Alkenes; Building Blocks; C9 to C10; Chemical Synthesis; Organic Building Blocks; Oxygen Compounds. Its EINECS registry number is 203-375-0. This chemical's molecular formula is C10H20O and molecular weight is 156.27. What's more, both its IUPAC name and systematic name are the same which is called 3,7-Dimethyloct-6-en-1-ol. It should be stored in a cool, dry and well-ventilated place.
Physical properties about Citronellol are: (1)ACD/LogP: 3.382; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.38; (4)ACD/LogD (pH 7.4): 3.38; (5)ACD/BCF (pH 5.5): 218.92; (6)ACD/BCF (pH 7.4): 218.92; (7)ACD/KOC (pH 5.5): 1647.35; (8)ACD/KOC (pH 7.4): 1647.35; (9)#H bond acceptors: 1; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 20.23 Å2; (13)Index of Refraction: 1.45; (14)Molar Refractivity: 49.772 cm3; (15)Molar Volume: 184.902 cm3; (16)Polarizability: 19.731×10-24cm3; (17)Surface Tension: 28.578 dyne/cm; (18)Density: 0.845 g/cm3; (19)Flash Point: 98.333 °C; (20)Enthalpy of Vaporization: 53.601 kJ/mol; (21)Boiling Point: 224.499 °C at 760 mmHg; (22)Vapour Pressure: 0.018 mmHg at 25 °C.
Preparation of Citronellol: this chemical can be prepared by 8-allyloxy-2,6-dimethyl-oct-2-ene. This reaction needs reagents Li, ROMP gel supported naphthalene and solvents tetrahydrofuran, methanol at temperature of -78 °C. The reaction time is 40 hours. The yield is 86 %.
Uses of Citronellol: (1) it is can be used for the production of paint desiccant, dyeing mordant, glass and steel curing accelerator, and invisible ink and so on; (2) it is used to produce other chemicals. For example, it can react with propionic acid methyl ester to get (S)-citronellyl propionate. The reaction occurs with reagent 0.1 M phosphate buffer and other condition of ambient temperature for 96 hours. The yield is 58 %.
When you are dealing with this chemical, you should be very careful. This chemical may cause inflammation to the skin or other mucous membranes. And it is irritating to eyes, respiratory system and skin. Therefore, you should wear suitable protective clothing and avoid contacting with skin and eyes. In case of contacting with eyes, you should rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1) SMILES: C\C(C)=C\CCC(C)CCO
(2) InChI: InChI=1S/C10H20O/c1-9(2)5-4-6-10(3)7-8-11/h5,10-11H,4,6-8H2,1-3H3
(3) InChIKey: QMVPMAAFGQKVCJ-UHFFFAOYSA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intramuscular | 4gm/kg (4000mg/kg) | Journal of Scientific and Industrial Research, Section C: Biological Sciences. Vol. 21, Pg. 342, 1962. | |
| mouse | LD50 | subcutaneous | 880mg/kg (880mg/kg) | PERIPHERAL NERVE AND SENSATION: SPASTIC PARALYSIS WITH OR WITHOUT SENSORY CHANGE | Sapporo Igaku Zasshi. Sapporo Medical Journal. Vol. 3, Pg. 73, 1952. |
| rabbit | LD50 | skin | 2650mg/kg (2650mg/kg) | Food and Cosmetics Toxicology. Vol. 13, Pg. 757, 1975. | |
| rat | LD50 | oral | 3450mg/kg (3450mg/kg) | Food and Cosmetics Toxicology. Vol. 13, Pg. 757, 1975. |