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(S)-3,7-Dimethyl-1,6-octadien-3-ol

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Name

(S)-3,7-Dimethyl-1,6-octadien-3-ol

EINECS 204-810-7
CAS No. 126-90-9 Density 0.858 g/cm3
PSA 20.23000 LogP 2.66980
Solubility N/A Melting Point 38-39 °C
Formula C10H18O Boiling Point 198.5 °C at 760 mmHg
Molecular Weight 154.252 Flash Point 84.9 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 126-90-9 ((S)-3,7-dimethyl-1,6-octadien-3-ol) Hazard Symbols N/A
Synonyms

1,6-Octadien-3-ol,3,7-dimethyl-, (S)-;(+)-Linalool;(+)-b-Linalool;(3S)-(+)-Linalool;(S)-(+)-Linalool;(S)-Linalool;Coriandrol;d-Linalool;

Article Data 30

(S)-3,7-Dimethyl-1,6-octadien-3-ol Synthetic route

29171-20-8

3,7-dimethyloct-6-en-1-yn-3-ol

A

57029-98-8

3,7-dimethyloct-6-en-3-ol

B

126-90-9

(S)-(+)-linalool

Conditions
ConditionsYield
With hydrogen In hexane at 50℃; under 760.051 Torr; for 10h;A 1%
B 99%
121401-06-7

Toluene-4-sulfonic acid <3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl>methyl ester

A

126-91-0

linalool

B

126-90-9

(S)-(+)-linalool

Conditions
ConditionsYield
With sodium hydroxide; tellurium; rongalite In tetrahydrofuran; water at 50 - 55℃; for 3h; Title compound not separated from byproducts;A n/a
B 97%
With sodium hydroxide; tellurium; sodium formaldehyde sulfoxylate In tetrahydrofuran for 2h; Ambient temperature; Yield given. Yields of byproduct given. Title compound not separated from byproducts;
104154-37-2

3,7-dimethyl-octa-1,6-diene-3-ol-3-O-β-D-glucopyranoside

126-90-9

(S)-(+)-linalool

Conditions
ConditionsYield
With Na2HPO4-citric buffer; β-D-glycosidase at 37℃; for 90h;88%
With Na2HPO4-citrate buffer; β-glucosidase In water at 37℃; for 90h; pH=4.0; Hydrolysis;88.2%
138052-31-0

(S)-Benzyl linalyl ether

126-90-9

(S)-(+)-linalool

Conditions
ConditionsYield
With ammonia; sodium In diethyl ether at -78℃; for 0.5h;88%
160805-58-3

(S)-6-Methyl-2-(S)-thiiranyl-hept-5-en-2-ol

126-90-9

(S)-(+)-linalool

Conditions
ConditionsYield
With triethyl borane; tri-n-butyl-tin hydride In toluene at 0℃; for 0.0833333h;84%
91423-24-4

(2S,3R)-3-(bromomethyl)-2-methyl-2-(4-methylpent-3-en-1-yl)oxirane

A

126-91-0

linalool

B

126-90-9

(S)-(+)-linalool

Conditions
ConditionsYield
With n-butyllithium In tetrahydrofuran; hexane at -25℃; for 0.5h; Ring cleavage;A n/a
B 83%
121401-06-7

Toluene-4-sulfonic acid <3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl>methyl ester

126-90-9

(S)-(+)-linalool

Conditions
ConditionsYield
With zinc copper; sodium iodide In tetrahydrofuran for 2h; Heating;78%
With sodium hydroxide; tellurium; rongalite In tetrahydrofuran; water at 50 - 55℃; for 3h; Product distribution; further reagent ratios, temperature, reagent, reaction times;
82188-73-6

(2S,3S)-2,3-epoxygeraniol

126-90-9

(S)-(+)-linalool

Conditions
ConditionsYield
With 1H-imidazole; 2,6-dimethylpyridine; water; iodine; triphenylphosphine In 1,2-dichloro-ethane; benzene at 75 - 80℃; for 2h; Mechanism; stereospecific 1,3-transposition of various chiral 2,3-epoxy alcohols;77%
With 1H-imidazole; 2,6-dimethylpyridine; water; iodine; triphenylphosphine In 1,2-dichloro-ethane; benzene at 75 - 80℃; for 2h;77%
Multi-step reaction with 2 steps
1: 84 percent / CBr4; triphenylphosphine / CH2Cl2 / 0 °C
2: 83 percent / BuLi / hexane; tetrahydrofuran / 0.5 h / -25 °C
View Scheme
166941-41-9

Toluene-4-sulfonic acid (2R,3S)-3-methyl-3-(4-methyl-pent-3-enyl)-oxiranylmethyl ester

126-90-9

(S)-(+)-linalool

Conditions
ConditionsYield
With sodium hydroxide; tellurium; water; rongalite In tetrahydrofuran for 1h;66%
52449-21-5, 86777-84-6, 86777-89-1, 86832-98-6, 102628-66-0, 102628-67-1

(S)-5-Benzenesulfonyl-3,7-dimethyl-octa-1,6-dien-3-ol

A

126-90-9

(S)-(+)-linalool

B

102628-68-2

(E)-(S)-3,7-Dimethyl-octa-1,5-dien-3-ol

Conditions
ConditionsYield
With disodium hydrogenphosphate; sodium amalgam In methanol at 25℃; for 2.5h;A 65%
B n/a

(S)-3,7-Dimethyl-1,6-octadien-3-ol Specification

The CAS registry number of 1,6-Octadien-3-ol,3,7-dimethyl-, (3S)- is 126-90-9. The IUPAC name is (3S)-3,7-dimethylocta-1,6-dien-3-ol. Its EINECS registry number is 204-810-7. In addition, the molecular formula is C10H18O and the molecular weight is 154.25. It should be stored in a cool and dry place.

Physical properties about this chemical are: (1)ACD/LogP: 3.28; (2)ACD/LogD (pH 5.5): 3.28; (3)ACD/LogD (pH 7.4): 3.28; (4)ACD/BCF (pH 5.5): 183.44; (5)ACD/BCF (pH 7.4): 183.44; (6)ACD/KOC (pH 5.5): 1451.47; (7)ACD/KOC (pH 7.4): 1451.47; (8)#H bond acceptors: 1; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 5; (11)Polar Surface Area: 9.23 Å2; (12)Index of Refraction: 1.463; (13)Molar Refractivity: 49.5 cm3; (14)Molar Volume: 179.6 cm3; (15)Polarizability: 19.62 ×10-24cm3; (16)Surface Tension: 28.2 dyne/cm; (17)Density: 0.858 g/cm3; (18)Flash Point: 84.9 °C; (19)Enthalpy of Vaporization: 50.58 kJ/mol; (20)Boiling Point: 198.5 °C at 760 mmHg; (21)Vapour Pressure: 0.0905 mmHg at 25°C.

Preparation of 1,6-Octadien-3-ol,3,7-dimethyl-, (3S)-: it can be prepared by 6-methyl-2-thiiranyl-hept-5-en-2-ol. This reaction will need reagents Bu3SnH and Et3B, and solvent toluene. The reaction time is 5 minutes at reaction temperature of 0 °C. The yield is about 84%.

1,6-Octadien-3-ol,3,7-dimethyl-, (3S)- can be prepared by 6-methyl-2-thiiranyl-hept-5-en-2-ol

Uses of 1,6-Octadien-3-ol,3,7-dimethyl-, (3S)-: it can be used to get 5-(1-bromo-1-methyl-ethyl)-2-methyl-2-vinyl-tetrahydro-furan. This reaction will need reagent NBS and solvent CH2Cl2. The reaction time is 48 hours with ambient temperature. The yield is about 85%.

1,6-Octadien-3-ol,3,7-dimethyl-, (3S)- can be used to get 5-(1-bromo-1-methyl-ethyl)-2-methyl-2-vinyl-tetrahydro-furan

You can still convert the following datas into molecular structure:
(1)SMILES: O[C@@](/C=C)(C)CC/C=C(/C)C
(2)InChI: InChI=1/C10H18O/c1-5-10(4,11)8-6-7-9(2)3/h5,7,11H,1,6,8H2,2-4H3/t10-/m1/s1
(3)InChIKey: CDOSHBSSFJOMGT-SNVBAGLBBB

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