CAS No.2380-78-1,Homovanillyl alcohol Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	2380-78-1
Name:	Homovanillyl alcohol
Article Data:	23

Formula:	C₉H₁₂O₃
Molecular Weight:	168.192
Synonyms:	Phenethylalcohol, 4-hydroxy-3-methoxy- (6CI,7CI,8CI);2-(3-Methoxy-4-hydroxyphenyl)ethanol;2-(4-Hydroxy-3-methoxyphenyl)ethanol;3-Methoxy-4-hydroxyphenethanol;3-Methoxy-4-hydroxyphenethyl alcohol;4-(2-Hydroxyethyl)-2-methoxyphenol;4-(2-Hydroxyethyl)guaiacol;4-Hydroxy-3-methoxyphenethyl alcohol;Ba 2772;Homovanillic alcohol;Homovanillyl alcohol;Vanillylmethanol;
EINECS:	219-175-1
Density:	1.182 g/cm³
Melting Point:	40-42 °C(lit.)
Boiling Point:	316.8 °C at 760 mmHg
Flash Point:	145.4 °C
Solubility:	Soluble in water
Appearance:	yellow to light brown crystalline chunks
Hazard Symbols:	Xi
Risk Codes:	36/37/38
Safety:	26-36
PSA:	49.69000
LogP:	0.93560

Synthetic route

: tert-butyl 4-(2-tert-butoxyethyl)-2-methoxyphenyl carbonate

: 2380-78-1
homovanillyl alcohol

Conditions

Conditions	Yield
With erbium(III) triflate In ethanol for 50h; Microwave irradiation;	98%

: 97-53-0
4-allylguaiacol

: 2380-78-1
homovanillyl alcohol

Conditions

Conditions	Yield
Stage #1: 4-allylguaiacol With ozone In ethanol at -55℃; Stage #2: With sodium tetrahydroborate In ethyl acetate at 20℃;	98%
Multi-step reaction with 2 steps 1: ozone / sodium hydrogencarbonate / dichloromethane; methanol / 2 h / -78 °C 2: sodium tetrahydroborate; methanol / dichloromethane / 2 h / -78 - 20 °C / Inert atmosphere View Scheme

: 124-41-4
sodium methylate

: 196081-78-4
3-bromo-4-hydroxyphenylethyl alcohol

: 2380-78-1
homovanillyl alcohol

Conditions

Conditions	Yield
With copper(I) bromide In N,N-dimethyl-formamide at 120℃; for 1h;	97.3%
Stage #1: sodium methylate With copper(I) bromide In methanol; N,N-dimethyl-formamide Stage #2: 3-bromo-4-hydroxyphenylethyl alcohol In methanol; N,N-dimethyl-formamide at 100℃; Temperature;	92%
With methanol; copper(I) bromide In N,N-dimethyl-formamide at 90℃; for 3h;	87.6%
With copper(I) bromide In water; N,N-dimethyl-formamide
copper(I) bromide In methanol; N,N-dimethyl-formamide at 120℃;

: tert-butyl 4-(2-hydroxyethyl)-2-methoxyphenyl carbonate

: 2380-78-1
homovanillyl alcohol

Conditions

Conditions	Yield
With erbium(III) triflate In ethanol for 50h; Microwave irradiation;	94%

: 1044264-42-7
C21H40O3Si2

: 2380-78-1
homovanillyl alcohol

Conditions

Conditions	Yield
With methanol; trimethylsilyl bromide at 20℃; for 5h; chemoselective reaction;	92%

: 1135-24-6
(E)-3-(4-hydroxy-3-methoxyphenyl)acrylic acid

: 2380-78-1
homovanillyl alcohol

Conditions

Conditions	Yield
With β-D-glucose; oxygen In aq. phosphate buffer at 37℃; for 18h; pH=7.0; Enzymatic reaction;	91.9%
Multi-step reaction with 4 steps 1: Bacillus licheniformis strain CGMCC 7172 phenolic acid decarboxylase / 6 h / Enzymatic reaction 2: oxygen; β-D-glucose; styrene monooxygenase (AF031161.1) from Pseudomonas sp. VLB120 / Enzymatic reaction 3: styrene oxide isomerase (KF540254.1) from Rhodococcus opacus 1CP / Enzymatic reaction 4: alcohol dehydrogenase (NC_001145.3) from Saccharomyces cerevisiae S288C View Scheme

Yield

With β-D-glucose; oxygen In aq. phosphate buffer at 37℃; for 18h; pH=7.0; Enzymatic reaction;

91.9%

Multi-step reaction with 4 steps
1: Bacillus licheniformis strain CGMCC 7172 phenolic acid decarboxylase / 6 h / Enzymatic reaction
2: oxygen; β-D-glucose; styrene monooxygenase (AF031161.1) from Pseudomonas sp. VLB120 / Enzymatic reaction
3: styrene oxide isomerase (KF540254.1) from Rhodococcus opacus 1CP / Enzymatic reaction
4: alcohol dehydrogenase (NC_001145.3) from Saccharomyces cerevisiae S288C
View Scheme

: 64881-05-6
1-<4-(benzyloxy)-3-methoxyphenyl>ethan-2-ol

: 2380-78-1
homovanillyl alcohol

Conditions

Conditions	Yield
With hydrogen; palladium on activated charcoal In methanol under 750.06 Torr; for 1h;	91%

: 60563-13-5
ethyl homovanillate

: 2380-78-1
homovanillyl alcohol

Conditions

Conditions	Yield
With lithium aluminium tetrahydride In tetrahydrofuran at 0℃; for 3h; Inert atmosphere; Reflux;	89%

: 67-56-1
methanol

: 94492-22-5
cistanoside C

A: 2380-78-1
homovanillyl alcohol

B: 3843-74-1, 67667-67-8
Methyl caffeate

Conditions

Conditions	Yield
With acetyl chloride for 0.5h; Heating;

...Expand

: 67-56-1
methanol

: 94492-21-4
cistanoside D

A: 2380-78-1
homovanillyl alcohol

B: 2309-07-1
Methyl ferulate

Conditions

Conditions	Yield
With acetyl chloride for 0.5h; Heating;

...Expand

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Specification

The CAS register number of Homovanillyl alcohol is 2380-78-1. It also can be called as 4-Hydroxy-3-methoxyphenethyl alcohol and the IUPAC name about this chemical is 4-(2-hydroxyethyl)-2-methoxyphenol. It belongs to the following product categories, such as Benzhydrols, Benzyl & Special Alcohols, Alcohols, Anisoles, Alkyloxy Compounds & Phenylacetates, Fluorine Compounds, Bromine Compounds, Iodine Compounds and so on. This chemical is a metabolite of serotonin and norepinephrine.

Physical properties about Homovanillyl alcohol are: (1)ACD/LogP: 0.33; (2)ACD/LogD (pH 5.5): 0.33; (3)ACD/LogD (pH 7.4): 0.33; (4)ACD/BCF (pH 5.5): 1.04; (5)ACD/BCF (pH 7.4): 1.04; (6)ACD/KOC (pH 5.5): 35.9; (7)ACD/KOC (pH 7.4): 35.85; (8)#H bond acceptors: 3; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 5; (11)Polar Surface Area: 27.69Å²; (12)Index of Refraction: 1.558; (13)Molar Refractivity: 45.89 cm³; (14)Molar Volume: 142.1 cm³; (15)Polarizability: 18.19x10^-24cm³; (16)Surface Tension: 46.9 dyne/cm; (17)Enthalpy of Vaporization: 58.93 kJ/mol; (18)Boiling Point: 316.8 °C at 760 mmHg; (19)Vapour Pressure: 0.000169 mmHg at 25°C.

Preparation: this chemical can be prepared by 4-benzyloxy-3-methoxyphenethyl alcohol. This reaction will need reagent H₂, catalyst 5percent Pd/C and solvent methanol. The reaction time is 1 hour(s) with reaction pressure of 750.06. The yield is about 91 %.

When you are using this chemical, please be cautious about it as the following:
This chemical is irritating to eyes, respiratory system and skin. When you are using it, wear suitable protective clothing. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)SMILES: Oc1ccc(cc1OC)CCO
(2)InChI: InChI=1/C9H12O3/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,10-11H,4-5H2,1H3
(3)InChIKey: XHUBSJRBOQIZNI-UHFFFAOYAP
(4)Std. InChI: InChI=1S/C9H12O3/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,10-11H,4-5H2,1H3
(5)Std. InChIKey: XHUBSJRBOQIZNI-UHFFFAOYSA-N