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octyl gallate(CAS No. 1034-01-1)

octyl gallate C15H22O5 (cas 1034-01-1) Molecular Structure

1034-01-1 Structure

Identification and Related Records

【Name】
octyl gallate
【Iupac name】
octyl 3,4,5-trihydroxybenzoate
【CAS Registry number】
1034-01-1
【Synonyms】
n-Octyl gallate
octyl 3,4,5-trihydroxybenzoate
Gallic acid n-octyl ester
n-Octyl 3,4,5-trihydroxybenzoate
【EINECS(EC#)】
213-853-0
【Molecular Formula】
C15H22O5 (Products with the same molecular formula)
【Molecular Weight】
282.33
【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
【Canonical SMILES】
CCCCCCCCOC(=O)C1=CC(=C(C(=C1)O)O)O
【MOL File】
1034-01-1.mol

Chemical and Physical Properties

【Appearance】
white granular
【Density】
1.185g/cm3
【Melting Point】
101-104℃
【Boiling Point】
482.9°C at 760 mmHg
【Vapour】
6E-10mmHg at 25°C
【Refractive Index】
1.552
【Flash Point】
177.1°C
【Storage temp】
0-6°C
【Computed Properties】
Molecular Weight:282.33218 [g/mol]
Molecular Formula:C15H22O5
XLogP3:3.7
H-Bond Donor:3
H-Bond Acceptor:5
Rotatable Bond Count:9
Tautomer Count:14
Exact Mass:282.146724
MonoIsotopic Mass:282.146724
Topological Polar Surface Area:87
Heavy Atom Count:20
Formal Charge:0
Complexity:269
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:1
Feature 3D Donor Count:3
Feature 3D Hydrophobe Count:3
Feature 3D Ring Count:1
Effective Rotor Count:9
Conformer Sampling RMSD:1
CID Conformer Count:94

Safety and Handling

【Hazard Codes】
Xn:Harmful
【Risk Statements】
R22;R43
【Safety Statements 】
S24;S37
【Safety】

A poison by intraperitoneal route. Moderately toxic by ingestion. When heated to decomposition it emits acrid smoke and irritating fumes.
Hazard Codes:Xn
Risk Statements
R22:Harmful if swallowed.
R43:May cause sensitization by skin contact.
Safety Statements
S24:Avoid contact with skin .
S37:Wear suitable gloves .
WGK Germany:1
RTECS:LW8225000
 

【Transport】
25kgs
【Specification】

A white or creamy white powder; Odourless. Practically insoluble in water, very soluble in methanol; Freely soluble in acetone, in ethanol, in ether and in propane-1, 2-diol; Sparingly soluble in arachis and in chloroform.
 

【Report】

Reported in EPA TSCA Inventory.

Biomedical Effects and Toxicity

【Pharmacological Action】
- Substances capable of inhibiting, retarding or arresting the process of fermentation, acidification or other deterioration of foods.

Supplier Location

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Telephone:86-744-8561603

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