CAS No.554-35-8,LINAMARIN Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	554-35-8
Name:	LINAMARIN
Article Data:	5

Formula:	C10H17 N O6
Molecular Weight:	247.248
Synonyms:	Linamarin(6CI,7CI,8CI); 2-(b-D-Glucosyloxy)-2-methylpropionitrile; Phaseolunatin; a-Hydroxyisobutyronitrile b-D-glucose
Density:	1.41g/cm³
Melting Point:	142-143°C
Boiling Point:	473.3°Cat760mmHg
Flash Point:	240°C
Hazard Symbols:	Xn
Risk Codes:	20/22-36/37/38
Safety:	Moderately toxic by ingestion. An experimental teratogen. When heated to decomposition it emits toxic fumes of NO_x.
PSA:	123.17000
LogP:	-1.89492

Synthetic route

: 66432-53-9
2-(2,3,4,6-tetra-O-acetyl-β-D-glucopyranosyloxy)isobutyronitrile

: 554-35-8
linamarin

Conditions

Conditions	Yield
With potassium carbonate In methanol for 0.25h;	80%

: 78-82-0
Isobutyronitrile

: 554-35-8
linamarin

Conditions

Conditions	Yield
With culture nutrient solution; Turnera angustifolia Miller shoots In water for 72h; hydroxylation; illumination;	6.8%

: 72229-40-4
linustatin

A: 492-61-5
β-D-glucose

B: 554-35-8
linamarin

Conditions

Conditions	Yield
With β-glucosidase (EC No. 3.2.1.21) In water at 37℃; for 2h;	A 40.1 mg B 51.7 mg

: 72229-42-6
neolinustatin

A: 492-61-5
β-D-glucose

B: 554-35-8
linamarin

C: 5996-00-9
β-gentiobiose

Conditions

Conditions	Yield
With hydrogenchloride for 1h; Product distribution; Ambient temperature;

...Expand

: 74808-10-9
O-(2,3,4,6-Tetra-O-acetyl-α-D-glucopyranosyl)trichloroacetimidate

: 554-35-8
linamarin

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1: 31 percent / BF3*Et2O / CH2Cl2 / 1.) -50 deg C, 15 min,2.) -50 deg C to room temperature, 3 h 2: 1.) COCl)2, DMSO, 2.) Et3N / 1.) CH2Cl2, -78 deg C, 10 min, 2.) -78 deg C, 15 min 3: 80 percent / K2CO3 / methanol / 0.25 h View Scheme

: 207512-69-4
2-(2,3,4,6-tetra-O-acetyl-β-D-glucopyranosyloxy)isobutyramide

: 554-35-8
linamarin

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: 1.) COCl)2, DMSO, 2.) Et3N / 1.) CH2Cl2, -78 deg C, 10 min, 2.) -78 deg C, 15 min 2: 80 percent / K2CO3 / methanol / 0.25 h View Scheme

: 554-35-8
linamarin

: 108-24-7
acetic anhydride

: 66432-53-9
2-(2,3,4,6-tetra-O-acetyl-β-D-glucopyranosyloxy)isobutyronitrile

Conditions

Conditions	Yield
With pyridine Ambient temperature;
With pyridine	158 mg
With pyridine	158 mg

: 554-35-8
linamarin

: 492-61-5
β-D-glucose

Conditions

Conditions	Yield
With water; β-glucosidase at 30 - 70℃; Thermodynamic data; enzymatic hydrolysis: β-glucosidase from Manihot esculante Crantz cv. Merah Jambu; leaf enzyme: ΔEact=3.0 kcal/mol; peel enzyme: ΔEact=4.0 kcal/mol; tuber cortex enzyme ΔEact=3.5 kcal/mol; pH 3-7, 6-8;

: 554-35-8
linamarin

hydrogen cyanide: hydrogen cyanide

Conditions

Conditions	Yield
With sodium citrate buffer; linamarase Product distribution; 1.) 50 deg C, 90 min, 2.) 3 h, room temperature; enzyme activity, effect of temperature;

: 554-35-8
linamarin

: 291301-62-7
2-(β-D-glucopyranosyloxy)-2-methylpropanamide

Conditions

Conditions	Yield
With water; dihydrogen peroxide at 40℃; for 24h; pH=6.8; Radziszewski reaction; aq. phosphate buffer;

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Chemistry

Molecular Structure of 2-(beta-D-Glucopyranosyloxy)isobutyronitrile (CAS NO. 554-35-8):

IUPAC Name: 2-Methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanenitrile
Molecular Formula: C₁₀H₁₇NO₆
Molecular Weight: 247.245080 g/mol
XLogP3: -1.8
H-Bond Donor: 4
H-Bond Acceptor: 7
Canonical SMILES: CC(C)(C#N)OC1C(C(C(C(O1)CO)O)O)O
Isomeric SMILES: CC(C)(C#N)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
InChI: InChI=1S/C10H17NO6/c1-10(2,4-11)17-9-8(15)7(14)6(13)5(3-12)16-9/h5-9,12-15H,3H2,1-2H3/t5-,6-,7+,8-,9+/m1/s1
InChIKey: QLTCHMYAEJEXBT-ZEBDFXRSSA-N
Index of Refraction: 1.549
Molar Refractivity: 55.76 cm³
Molar Volume: 175.1 cm³
Surface Tension: 69.1 dyne/cm
Density: 1.41 g/cm³
Flash Point: 240 °C
Enthalpy of Vaporization: 84.89 kJ/mol
Boiling Point: 473.3 °C at 760 mmHg
Vapour Pressure: 6.02E-11 mmHg at 25 °C
Melting Point: 142-143 °C
Water Solubility: mg/L at 25 °C
Storage Temp.: 2-8 °C
BRN: 0019237

Toxicity Data With Reference

orl-rat LDLo:500 mg/kg

TXAPA9 Toxicology and Applied Pharmacology. 42 (1977),539.

Safety Profile

Safety Information of 2-(beta-D-Glucopyranosyloxy)isobutyronitrile (CAS NO. 554-35-8):
Hazard Codes: Xn Harmful
Risk Statements: 20/22-36/37/38
R20/22:Harmful by inhalation and if swallowed
R36/37/38:Irritating to eyes, respiratory system and skin
Safety Statements: 26-36
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice
S36:Wear suitable protective clothing
RTECS TZ4850000
Moderately toxic by ingestion. An experimental teratogen. When heated to decomposition it emits toxic fumes of NO_x.

Specification

2-(beta-D-Glucopyranosyloxy)isobutyronitrile with cas registry number of 554-35-8 is white crystalline solid which can be found in the seed skins and embryos of flax. It is also known as 2-(beta-D-Glucopyranosyloxy)-2-methylpropanenitrile ; 5-17-07-00397 (Beilstein Handbook Reference) ; HSDB 3507 ; Linamarin ; Phaseolunatin ; Propanenitrile, 2-(beta-D-glucopyranosyloxy)-2-methyl- ; alpha-Hydroxyisobutyronitrile-beta-D-glucose .