CAS No.126-90-9,(S)-3,7-dimethyl-1,6-octadien-3-ol Suppliers

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Basic Information

Molecular Structure:
CAS No.:	126-90-9
Name:	(S)-3,7-dimethyl-1,6-octadien-3-ol
Article Data:	30

Formula:	C₁₀H₁₈O
Molecular Weight:	154.252
Synonyms:	1,6-Octadien-3-ol,3,7-dimethyl-, (S)-;(+)-Linalool;(+)-b-Linalool;(3S)-(+)-Linalool;(S)-(+)-Linalool;(S)-Linalool;Coriandrol;d-Linalool;
EINECS:	204-810-7
Density:	0.858 g/cm³
Melting Point:	38-39 °C
Boiling Point:	198.5 °C at 760 mmHg
Flash Point:	84.9 °C
PSA:	20.23000
LogP:	2.66980

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

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
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

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

Downstream Products

2451-01-6

464-45-9

27767-63-1

106-24-1

138-86-3

98-55-5

10482-56-1

78-70-6

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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%.

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%.

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