CAS No.106-22-9,6-Octen-1-ol,3,7-dimethyl- Suppliers

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Basic Information

Molecular Structure:
CAS No.:	106-22-9
Name:	6-Octen-1-ol,3,7-dimethyl-
Article Data:	270

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

Synthetic route

: 106-23-0, 26489-02-1
3,7-dimethyl-oct-6-enal

: 106-22-9
Citronellol

Conditions

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%

: 106-24-1
Geraniol

: 106-22-9
Citronellol

Conditions

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%

: 106-25-2
Nerol

: 106-22-9
Citronellol

Conditions

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

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%

: 2270-60-2
methyl 3,7-dimethyloct-6-enoate

: 106-22-9
Citronellol

Conditions

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;

: 1-(3,7-Dimethyl-oct-6-enyloxymethoxy)-4-methoxy-benzene

: 106-22-9
Citronellol

Conditions

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

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%

: Acetaldehyde ethyl 3,7-dimethyl-6-octenyl acetal

: 106-22-9
Citronellol

Conditions

Conditions	Yield
With SA-3 silica-alumina gel In methanol at 120℃; for 1.33333h;	98%

: 8-(1-Methoxy-ethoxy)-2,6-dimethyl-oct-2-ene

: 106-22-9
Citronellol

Conditions

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

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%

Downstream Products

502-47-6

97-89-2

93804-81-0

104-15-4

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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 %.

Citronellol can be prepared by 8-allyloxy-2,6-dimethyl-oct-2-ene.

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 %.

Citronellol can react with propionic acid methyl ester to get (S)-citronellyl propionate.

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.