CAS No.1034-01-1,Octyl gallate Suppliers

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Basic Information

Molecular Structure:
CAS No.:	1034-01-1
Name:	Octyl gallate
Article Data:	24

Formula:	C₁₅H₂₂O₅
Molecular Weight:	282.337
Synonyms:	Gallicacid, octyl ester (6CI,8CI);E 311;NSC 97419;Octyl 3,4,5-trihydroxybenzoate;Progallin O;Stabilizer GA 8;n-Octyl gallate;octyl 3,4,5-trihydroxybenzoate;benzoic acid, 3,4,5-trihydroxy-, octyl ester;
EINECS:	213-853-0
Density:	1.185 g/cm³
Melting Point:	101-104 °C(lit.)
Boiling Point:	482.9 °C at 760 mmHg
Flash Point:	177.1 °C
Solubility:	20mg/L(29.99 oC)
Appearance:	white granular
Hazard Symbols:	Xn
Risk Codes:	22-43
Safety:	24-37
PSA:	86.99000
LogP:	3.32070

Synthetic route

: 111-87-5
octanol

: 149-91-7
3,4,5-trihydroxybenzoic acid

: 1034-01-1
Octyl gallate

Conditions

Conditions	Yield
With sulfuric acid at 100℃; for 0.833333h; Microwave irradiation;	96%
With dicyclohexyl-carbodiimide In tetrahydrofuran for 20h;	89%
With dicyclohexyl-carbodiimide In tetrahydrofuran for 20h;	89%

: 111-87-5
octanol

: 831-61-8
Ethyl gallate

: 1034-01-1
Octyl gallate

Conditions

Conditions	Yield
With tris(pentafluorophenyl)borate In toluene Reflux;	94.1%

: 111-87-5
octanol

: 99-24-1
methyl galloate

: 1034-01-1
Octyl gallate

Conditions

Conditions	Yield
With tris(pentafluorophenyl)borate In toluene Solvent; Reflux;	93.9%

: 111-87-5
octanol

: 1138-60-9
isopropyl 3,4,5-trihydroxybenzoate

: 1034-01-1
Octyl gallate

Conditions

Conditions	Yield
With tris(pentafluorophenyl)borate In chlorobenzene Reflux;	91.9%

: 111-87-5
octanol

: 1083-41-6
n-butyl gallate

: 1034-01-1
Octyl gallate

Conditions

Conditions	Yield
With tris(pentafluorophenyl)borate In 5,5-dimethyl-1,3-cyclohexadiene Reflux;	90.1%

: 111-87-5
octanol

: 121-79-9
Propyl gallate

: 1034-01-1
Octyl gallate

Conditions

Conditions	Yield
With tris(pentafluorophenyl)borate In 5,5-dimethyl-1,3-cyclohexadiene Reflux;	89.9%

: 111-87-5
octanol

: 35388-10-4
3,4,5-trihydroxybenzoyl chloride

: 1034-01-1
Octyl gallate

3.4.5-tribenzyloxy-benzoic acid octyl ester: 3.4.5-tribenzyloxy-benzoic acid octyl ester

: 1034-01-1
Octyl gallate

Conditions

Conditions	Yield
With palladium on activated charcoal; ethanol Hydrogenation;

: 111-87-5
octanol

: 1034-01-1
Octyl gallate

Conditions

Conditions	Yield
With sulfuric acid

: 149-91-7
3,4,5-trihydroxybenzoic acid

: 1034-01-1
Octyl gallate

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: thionyl chloride / 1 h / 35 - 65 °C 2: tris(pentafluorophenyl)borate / 5,5-dimethyl-1,3-cyclohexadiene / Reflux View Scheme
Multi-step reaction with 2 steps 1: thionyl chloride / 1 h / 35 - 65 °C 2: tris(pentafluorophenyl)borate / chlorobenzene / Reflux View Scheme
Multi-step reaction with 2 steps 1: thionyl chloride / 1 h / 35 - 65 °C 2: tris(pentafluorophenyl)borate / toluene / Reflux View Scheme
Multi-step reaction with 2 steps 1: thionyl chloride / 1 h / 35 °C / Reflux; Large scale 2: tris(pentafluorophenyl)borate / toluene / Reflux View Scheme

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Consensus Reports

Reported in EPA TSCA Inventory.

Specification

The Octyl gallate, with the CAS registry number 1034-01-1 and EINECS registry number 213-853-0, has the systematic name of octyl 3,4,5-trihydroxybenzoate. It is the ester of octanol and gallic acid, and the molecular formula is C₁₅H₂₂O₅. It belongs to the product category of Aromatic Esters, and should be stored at 0-6°C.

The physical properties of Octyl gallate are as following: (1)ACD/LogP: 5.26; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.25; (4)ACD/LogD (pH 7.4): 5.12; (5)ACD/BCF (pH 5.5): 5790.56; (6)ACD/BCF (pH 7.4): 4224.56; (7)ACD/KOC (pH 5.5): 17153.89; (8)ACD/KOC (pH 7.4): 12514.79; (9)#H bond acceptors: 5; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 12; (12)Polar Surface Area: 53.99 Å²; (13)Index of Refraction: 1.552; (14)Molar Refractivity: 76.1 cm³; (15)Molar Volume: 238.1 cm³; (16)Polarizability: 30.16×10^-24cm³; (17)Surface Tension: 50.7 dyne/cm; (18)Density: 1.185 g/cm³; (19)Flash Point: 177.1 °C; (20)Enthalpy of Vaporization: 77.63 kJ/mol; (21)Boiling Point: 482.9 °C at 760 mmHg; (22)Vapour Pressure: 6E-10 mmHg at 25°C.

Preparation and uses of Octyl gallate: It can be synthesized by the esterification of octanol and ellagic acid. And it is usually used as food additive, antioxidant and preservative.

You should be cautious while dealing with this chemical. It is harmful if swallowed, and may cause sensitization by skin contact. Therefore, you had better take the following instructions: Avoid contact with skin, and wear suitable gloves.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OCCCCCCCC)c1cc(O)c(O)c(O)c1
(2)InChI: InChI=1/C15H22O5/c1-2-3-4-5-6-7-8-20-15(19)11-9-12(16)14(18)13(17)10-11/h9-10,16-18H,2-8H2,1H3
(3)InChIKey: NRPKURNSADTHLJ-UHFFFAOYAL

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
pig	LD50	oral	> 6gm/kg (6000mg/kg)	KIDNEY, URETER, AND BLADDER: "CHANGES IN TUBULES (INCLUDING ACUTE RENAL FAILURE, ACUTE TUBULAR NECROSIS)" KIDNEY, URETER, AND BLADDER: OTHER CHANGES	Voeding. Vol. 16, Pg. 683, 1955.
rat	LD50	intraperitoneal	60mg/kg (60mg/kg)		FAO Nutrition Meetings Report Series. Vol. 38A, Pg. 22, 1965.
rat	LD50	oral	1960mg/kg (1960mg/kg)		FAO Nutrition Meetings Report Series. Vol. 53A, Pg. 183, 1974.