CAS No.111-03-5,MONOOLEIN Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	111-03-5
Name:	MONOOLEIN
Article Data:	53

Formula:	C₂₁H₄₀O₄
Molecular Weight:	356.54
Synonyms:	9-Octadecenoicacid (Z)-, 2,3-dihydroxypropyl ester;Olein, 1-mono- (8CI);1-Glyceryl oleate;1-Mono(cis-9-octacenoyl)glycerol;1-Monoolein;1-Monooleoyl-rac-glycerol;1-Monooleoylglycerol;1-Oleoylglycerol;1-Oleylglycerol;2,3-Dihydroxypropyloleate;Danisco MO 90;Dimodan MO 90;Dimodan MO 90D;Glycerin 1-monooleate;Glycerol 1-monooleate;Glycerol 1-oleate;Glycerol a-cis-9-octadecenate;Glycerol a-monooleate;Glyceryl monooleate;Rylo MG 19;rac-1-Monoolein;rac-1-Monooleoylglycerol;a-Monoolein;
EINECS:	203-827-7
Density:	0.969 g/cm³
Melting Point:	35-37 °C
Boiling Point:	483.3 °C at 760 mmHg
Flash Point:	155.4 °C
Hazard Symbols:	F, Xn
Risk Codes:	11-20/21/22
Safety:	36/37
Transport Information:	UN 1282 3/PG 2
PSA:	66.76000
LogP:	4.92030

Synthetic route

: 89231-63-0
4-<(tert-butoxycarbonylcarbonyl)amino>butyric anhydride

: 111-03-5
monooleoylglycerol

: 108920-49-6
1-oleoyl-2,3-bis<4-<(tert-butoxycarbonyl)amino>butyryl>propane-1,2,3-triol

Conditions

Conditions	Yield
With dmap In benzene Ambient temperature;	95%

: 111-03-5
monooleoylglycerol

: 108920-53-2
1-oleoyl-2,3-bis(4-aminobutyryl)propane-1,2,3-triol

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: 95 percent / 4-(dimethylamino)pyridine (DMAP) / benzene / Ambient temperature 2: TFA / CH2Cl2 / 4 °C View Scheme

Raw Materials

111-62-6

50816-20-1

556-52-5

506-24-1

112-62-9

3896-58-0

1120-32-7

112-77-6

Downstream Products

2465-32-9

112-80-1

544-62-7

927-18-4

3443-84-3

Total:126 Page 1 of 4 1 2 3 4 Next>>

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Specification

The Glyceryl monooleate, with the cas registry number 111-03-5, has the IUPAC name of 2,3-dihydroxypropyl (Z)-octadec-9-enoate. Its product categories are including Functional Materials; Plasticizer; Polyalcohol Ethers, Esters (Plasticizer).

The physical properties of this chemical are as follows: (1)ACD/LogP: 6.71; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 6.71; (4)ACD/LogD (pH 7.4): 6.71; (5)ACD/BCF (pH 5.5): 74062.26; (6)ACD/BCF (pH 7.4): 74062.18; (7)ACD/KOC (pH 5.5): 106472.61; (8)ACD/KOC (pH 7.4): 106472.49; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 21; (12)Polar Surface Area: 44.76; (13)Index of Refraction: 1.478; (14)Molar Refractivity: 104.2 cm³; (15)Molar Volume: 367.6 cm³; (16)Polarizability: 41.3 ×10^-24 cm³; (17)Surface Tension: 37.5 dyne/cm; (18)Density: 0.969 g/cm³; (19)Flash Point: 155.4 °C; (20)Enthalpy of Vaporization: 86.24 kJ/mol; (21)Boiling Point: 483.3 °C at 760 mmHg; (22)Vapour Pressure: 2.27E-11 mmHg at 25°C; (23)Exact Mass: 356.29266; (24)MonoIsotopic Mass: 356.29266; (25)Topological Polar Surface Area: 66.8; (26)Heavy Atom Count: 25; (27)Complexity: 315.

When you are using this chemical, you should be very cautious. For being a kind of harmful chemicals, it may cause damage to health. If by inhalation, in contact with skin and if swallowed, it will be very harmful. And it is also highly flammable, and may catch fire in contact with air, only needing brief contact with an ignition source. Besides, it has a very low flash point or evolve highly flammable gases in contact with water. Therefore, you should wear suitable protective clothing and gloves.

In addition, you could convert the following datas into the molecular structure:
(1)Canonical SMILES: CCCCCCCCC=CCCCCCCCC(=O)OCC(CO)O
(2)Isomeric SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)OCC(CO)O
(3)InChI: InChI=1S/C21H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h9-10,20,22-23H,2-8,11-19H2,1H3/b10-9-
(4)InChIKey: RZRNAYUHWVFMIP-KTKRTIGZSA-N