EU/US Properties Organoleptics Cosmetics Suppliers Safety Safety in use Safety references References Other Blenders Uses Occurrence Synonyms Articles Notes
 

isoquinoline
benzo(c)pyridine

Supplier Sponsors

Name:isoquinoline
CAS Number: 119-65-3Picture of molecule3D/inchi
ECHA EINECS - REACH Pre-Reg:204-341-8
FDA UNII: JGX76Y85M6
Nikkaji Web:J43.394B
Beilstein Number:0107549
MDL:MFCD00006898
CoE Number:487
XlogP3:2.10 (est)
Molecular Weight:129.16179000
Formula:C9 H7 N
BioActivity Summary:listing
NMR Predictor:Predict (works with chrome, Edge or firefox)
Category:flavoring agents and adjuvants
 
US / EU / FDA / JECFA / FEMA / FLAVIS / Scholar / Patent Information:
Google Scholar:Search
Google Books:Search
Google Scholar: with word "volatile"Search
Google Scholar: with word "flavor"Search
Google Scholar: with word "odor"Search
Perfumer and Flavorist:Search
Google Patents:Search
US Patents:Search
EU Patents:Search
Pubchem Patents:Search
PubMed:Search
NCBI:Search
JECFA Food Flavoring:1303 isoquinoline
DG SANTE Food Flavourings:14.001 isoquinoline
FEMA Number:2978 isoquinoline
FDA:No longer provide for the use of these seven synthetic flavoring substances
FDA Mainterm (SATF):119-65-3 ; ISOQUINOLINE
FDA Regulation:
FDA PART 172 -- FOOD ADDITIVES PERMITTED FOR DIRECT ADDITION TO FOOD FOR HUMAN CONSUMPTION
Subpart F--Flavoring Agents and Related Substances
Sec. 172.515 Synthetic flavoring substances and adjuvants.
 
Physical Properties:
Appearance:colorless crystals (est)
Assay: 97.00 to 100.00
Food Chemicals Codex Listed: No
Specific Gravity:1.09700 to 1.10300 @ 25.00 °C.
Pounds per Gallon - (est).: 9.128 to 9.178
Refractive Index:1.62100 to 1.62700 @ 20.00 °C.
Melting Point: 27.00 to 29.00 °C. @ 760.00 mm Hg
Boiling Point: 242.00 to 243.00 °C. @ 760.00 mm Hg
Acid Value: 1.00 max. KOH/g
Vapor Pressure:0.051000 mmHg @ 25.00 °C. (est)
Flash Point: 225.00 °F. TCC ( 107.22 °C. )
logP (o/w): 2.080
Soluble in:
 alcohol
 water, 1551 mg/L @ 25 °C (est)
 water, 4520 mg/L @ 25 °C (exp)
Insoluble in:
 water
 
Organoleptic Properties:
Odor Type: balsamic
sweet balsamic herbal almond bitter almond anise
Odor Description:at 0.10 % in triacetin. sweet balsam herbal benzaldehyde anise
Odor and/or flavor descriptions from others (if found).
 
Cosmetic Information:
None found
 
Suppliers:
Beijing Lys Chemicals
isoquinoline
BOC Sciences
For experimental / research use only.
isoQuinoline
Penta International
ISOQUINOLINE
Santa Cruz Biotechnology
For experimental / research use only.
isoQuinoline
Sigma-Aldrich: Aldrich
For experimental / research use only.
Isoquinoline 97%
Synerzine
isoQuinoline
TCI AMERICA
For experimental / research use only.
isoQuinoline >95.0%(GC)
Tianjin Danjun International
Isoquinoline
WholeChem
Isoquinoline
 
Safety Information:
Preferred SDS: View
European information :
Most important hazard(s):
Xn - Harmful.
R 20/21/22 - Harmful by inhalation, in contact with skin and if swallowed.
R 34 - Causes burns.
S 02 - Keep out of the reach of children.
S 26 - In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S 28 - After contact with skin, wash immediately with plenty of water.
S 36/37/39 - Wear suitable clothing, gloves and eye/face protection.
S 45 - In case of accident or if you feel unwell seek medical advice immediately.
 
Hazards identification
 
Classification of the substance or mixture
GHS Classification in accordance with 29 CFR 1910 (OSHA HCS)
None found.
GHS Label elements, including precautionary statements
 
Pictogram
 
Hazard statement(s)
None found.
Precautionary statement(s)
None found.
Oral/Parenteral Toxicity:
oral-rat LD50 360 mg/kg
AMA Archives of Industrial Hygiene and Occupational Medicine. Vol. 4, Pg. 119, 1951.

parenteral-frog LDLo 1000 mg/kg
"Structure et Activite Pharmacodyanmique des Medicaments du Systeme Nerveux Vegetatif," Bovet, D., and F. Bovet-Nitti, New York, S. Karger, 1948Vol. -, Pg. 695, 1948.

Dermal Toxicity:
skin-rabbit LD50 590 ul/kg
AMA Archives of Industrial Hygiene and Occupational Medicine. Vol. 4, Pg. 119, 1951.

subcutaneous-rabbit LDLo 1000 mg/kg
"Structure et Activite Pharmacodyanmique des Medicaments du Systeme Nerveux Vegetatif," Bovet, D., and F. Bovet-Nitti, New York, S. Karger, 1948Vol. -, Pg. 695, 1948.

Inhalation Toxicity:
Not determined
 
Safety in Use Information:
Category:
flavoring agents and adjuvants
Recommendation for isoquinoline usage levels up to:
 not for fragrance use.
 
Maximised Survey-derived Daily Intakes (MSDI-EU): 0.012 (μg/capita/day)
Maximised Survey-derived Daily Intakes (MSDI-USA): 0.07 (μg/capita/day)
Structure Class: III
Use levels for FEMA GRAS flavoring substances on which the FEMA Expert Panel based its judgments that the substances are generally recognized as safe (GRAS).
The Expert Panel also publishes separate extensive reviews of scientific information on all FEMA GRAS flavoring substances and can be found at FEMA Flavor Ingredient Library
publication number: 3
Click here to view publication 3
 average usual ppmaverage maximum ppm
baked goods: 0.004001.00000
beverages(nonalcoholic): -0.25000
beverages(alcoholic): --
breakfast cereal: --
cheese: --
chewing gum: --
condiments / relishes: --
confectionery froastings: --
egg products: --
fats / oils: --
fish products: --
frozen dairy: -0.25000
fruit ices: -0.25000
gelatins / puddings: --
granulated sugar: --
gravies: --
hard candy: -1.00000
imitation dairy: --
instant coffee / tea: --
jams / jellies: --
meat products: --
milk products: --
nut products: --
other grains: --
poultry: --
processed fruits: --
processed vegetables: --
reconstituted vegetables: --
seasonings / flavors: --
snack foods: --
soft candy: --
soups: --
sugar substitutes: --
sweet sauces: --
 
Food categories according to Commission Regulation EC No. 1565/2000 (EC, 2000) in FGE.06 (EFSA, 2002a). According to the Industry the "normal" use is defined as the average of reported usages and "maximum use" is defined as the 95th percentile of reported usages (EFSA, 2002i).
Note: mg/kg = 0.001/1000 = 0.000001 = 1/1000000 = ppm.
 average usage mg/kgmaximum usage mg/kg
Dairy products, excluding products of category 02.0 (01.0): --
Fats and oils, and fat emulsions (type water-in-oil) (02.0): -1.00000
Edible ices, including sherbet and sorbet (03.0): --
Processed fruit (04.1): --
Processed vegetables (incl. mushrooms & fungi, roots & tubers, pulses and legumes), and nuts & seeds (04.2): --
Confectionery (05.0): 0.02500-
Chewing gum (05.3): --
Cereals and cereal products, incl. flours & starches from roots & tubers, pulses & legumes, excluding bakery (06.0): --
Bakery wares (07.0): 0.25000-
Meat and meat products, including poultry and game (08.0): --
Fish and fish products, including molluscs, crustaceans and echinoderms (MCE) (09.0): --
Eggs and egg products (10.0): --
Sweeteners, including honey (11.0): --
Salts, spices, soups, sauces, salads, protein products, etc. (12.0): --
Foodstuffs intended for particular nutritional uses (13.0): --
Non-alcoholic ("soft") beverages, excl. dairy products (14.1): 0.09000-
Alcoholic beverages, incl. alcohol-free and low-alcoholic counterparts (14.2): --
Ready-to-eat savouries (15.0): --
Composite foods (e.g. casseroles, meat pies, mincemeat) - foods that could not be placed in categories 01.0 - 15.0 (16.0): --
 
Safety References:
European Food Safety Athority(EFSA):Flavor usage levels; Subacute, Subchronic, Chronic and Carcinogenicity Studies; Developmental / Reproductive Toxicity Studies; Genotoxicity Studies...

European Food Safety Authority (EFSA) reference(s):

Flavouring Group Evaluation 77 (FGE77) [1] - Consideration of Pyridine, Pyrrole and Quinoline Derivatives evaluated by JECFA (63rd meeting) structurally related to Pyridine, Pyrrole, Indole and Quinoline Derivatives evaluated by EFSA in FGE.24Rev1 (2008)
View page or View pdf

Scientific Opinion on Flavouring Group Evaluation 77, Revision 2 (FGE.77Rev2): Consideration of Pyridine, Pyrrole and Quinoline Derivatives evaluated by JECFA (63rd meeting) structurally related to Pyridine, Pyrrole, Indole and Quinoline Derivatives evaluated by EFSA in FGE.24Rev2 (2013)
View page or View pdf

Scientific opinion on flavouring group evaluation 77, revision 3 (FGE.77Rev3): consideration of pyridine, pyrrole and quinoline derivatives evaluated by JECFA (63rd meeting) structurally related to pyridine, pyrrole, indole and quinoline derivatives evaluated by EFSA in FGE.24Rev2
View page or View pdf

EPI System: View
Chemical Carcinogenesis Research Information System:Search
AIDS Citations:Search
Cancer Citations:Search
Toxicology Citations:Search
EPA GENetic TOXicology:Search
EPA Substance Registry Services (TSCA):119-65-3
EPA ACToR:Toxicology Data
EPA Substance Registry Services (SRS):Registry
Laboratory Chemical Safety Summary :8405
National Institute of Allergy and Infectious Diseases:Data
WISER:UN 2811
WGK Germany:2
isoquinoline
Chemidplus:0000119653
RTECS:NW6825000 for cas# 119-65-3
 
References:
 isoquinoline
NIST Chemistry WebBook:Search Inchi
Canada Domestic Sub. List:119-65-3
Pubchem (cid):8405
Pubchem (sid):134974556
 
Other Information:
(IUPAC):Atomic Weights of the Elements 2011 (pdf)
Videos:The Periodic Table of Videos
tgsc:Atomic Weights use for this web site
(IUPAC):Periodic Table of the Elements
FDA Substances Added to Food (formerly EAFUS):View
CHEBI:View
CHEMBL:View
KEGG (GenomeNet):C06323
HMDB (The Human Metabolome Database):HMDB34244
FooDB:FDB012557
Export Tariff Code:2933.49.1500
VCF-Online:VCF Volatile Compounds in Food
ChemSpider:View
Wikipedia:View
 
Potential Blenders and core components note
For Odor
anisic
ortho-
acetanisole
FL/FR
ortho-
anisaldehyde
FL/FR
balsamic
2-
acetyl furan
FL/FR
bornyl formate
FL/FR
iso
bornyl isobutyrate
FL/FR
iso
bornyl phenyl acetate
FL/FR
frankincense absolute
FL/FR
bready
furfural
FL/FR
buttery
3,4-
hexane dione
FL/FR
camphoreous
camphor tree bark oil
FL/FR
chocolate
chocolate pyrazine A
FL/FR
2-
methoxy-3-methyl pyrazine
FL/FR
floral
acetophenone
FL/FR
benzyl acetone
FL/FR
(Z)-3-
hexen-1-yl salicylate
FL/FR
linalool oxide (furanoid)
FL/FR
magnolia flower oil CO2 extract
FL/FR
phenyl acetaldehyde diisobutyl acetal
FL/FR
fruity
bitter
almond oil
FL/FR
benzaldehyde
FL/FR
benzaldehyde glycrol acetal
FL/FR
2-
benzofuran carboxaldehyde
FL/FR
bread thiophene
FL/FR
cyclohexyl cinnamate
FL/FR
4-
ethyl benzaldehyde
FL/FR
3-
methyl-2-butenal
FL/FR
tolualdehyde glyceryl acetal
FL/FR
green
holy
basil leaf oil
FL/FR
benzaldehyde dimethyl acetal
FL/FR
heptyl benzoate
FL/FR
phenyl acetaldehyde diethyl acetal
FL/FR
herbal
rosemary absolute
FL/FR
rosemary oil africa
FL/FR
rosemary oil corsica
FL/FR
rosemary oil tunisia
FL/FR
honey
methyl phenyl acetate
FL/FR
phenyl pyruvic acid
FL/FR
naphthyl
2,4-
dimethyl benzaldehyde
FL/FR
nutty
3,5-
cocoa pyrazine
FL/FR
2-
methyl-3-(methyl thio) pyrazine
FL/FR
2-
methyl-3-ethoxypyrazine
FL/FR
phenolic
2'-
hydroxyacetophenone
FL/FR
methyl benzoate
FL/FR
powdery
dibenzyl ketone
FL/FR
woody
spruce needle oil canada
FL/FR
For Flavor
No flavor group found for these
holy
basil leaf oil
FL/FR
bornyl formate
FL/FR
iso
bornyl phenyl acetate
FL/FR
chocolate pyrazine A
FL/FR
chocolate pyrazine B
FL
4-
ethyl benzaldehyde
FL/FR
5-
ethyl-2-thiophene carboxaldehyde
FL
heptyl benzoate
FL/FR
2-
hexenal
FL
linalool oxide (furanoid)
FL/FR
magnolia flower oil CO2 extract
FL/FR
4-
methyl salicylaldehyde
FL
2-
methyl-3-(methyl thio) pyrazine
FL/FR
2-
methyl-3-ethoxypyrazine
FL/FR
phenyl acetaldehyde diethyl acetal
FL/FR
tolualdehyde glyceryl acetal
FL/FR
anisic
anisic
ortho-
anisaldehyde
FL/FR
balsamic
iso
bornyl isobutyrate
FL/FR
bitter
dibenzyl ketone
FL/FR
brown
furfural
FL/FR
buttery
3,4-
hexane dione
FL/FR
camphoreous
camphor tree bark oil
FL/FR
rosemary oil tunisia
FL/FR
floral
methyl phenyl acetate
FL/FR
fruity
bitter
almond oil
FL/FR
benzaldehyde
FL/FR
benzaldehyde glycrol acetal
FL/FR
benzyl acetone
FL/FR
bread thiophene
FL/FR
cherry laurel oil
FL
cyclohexyl cinnamate
FL/FR
2,4-
hexadien-1-ol
FL
3-
methyl-2-butenal
FL/FR
green
benzaldehyde dimethyl acetal
FL/FR
(Z)-3-
hexen-1-yl salicylate
FL/FR
phenyl acetaldehyde diisobutyl acetal
FL/FR
herbal
rosemary absolute
FL/FR
rosemary oil africa
FL/FR
rosemary oil corsica
FL/FR
medicinal
frankincense absolute
FL/FR
naphthyl
2,4-
dimethyl benzaldehyde
FL/FR
2'-
hydroxyacetophenone
FL/FR
nutty
2-
acetyl furan
FL/FR
2-
benzofuran carboxaldehyde
FL/FR
3,5(6)-
cocoa pyrazine
FL
3,5-
cocoa pyrazine
FL/FR
2-
methoxy-3-methyl pyrazine
FL/FR
phenolic
methyl benzoate
FL/FR
phenyl pyruvic acid
FL/FR
powdery
ortho-
acetanisole
FL/FR
acetophenone
FL/FR
powdery ketone
FL
woody
spruce needle oil canada
FL/FR
 
Potential Uses:
FRbalsam
FLherbal
 
Occurrence (nature, food, other):note
 bonito dried bonito
Search PMC Picture
 coal tar
Search PMC Picture
 milk
Search PMC Picture
 
Synonyms:
2-benzazine
 benzo(c)pyridine
3,4-benzopyridine
 leucoline
2-azanaphthalene
beta-quinoline
 
 
Notes:
Flavouring agent Being an analog of pyridine, isoquinoline is a weak base, with a pKb of 8.6. It protonates to form salts upon treatment with strong acids, such as HCl. It forms adducts with Lewis acids, such as BF3.; Isoquinoline is a colorless hygroscopic liquid at room temperature with a penetrating, unpleasant odor. Impure samples can appear brownish, as is typical for nitrogen heterocycles. It crystallizes platelets that have a low solubility in water but dissolve well in ethanol, acetone, diethyl ether, carbon disulfide, and other common organic solvents. It is also soluble in dilute acids as the protonated derivative.; Isoquinoline is a heterocyclic aromatic organic compound. It is a structural isomer of quinoline. Isoquinoline and quinoline are benzopyridines, which are composed of a benzene ring fused to a pyridine ring. In a broader sense, the term isoquinoline is used to make reference to isoquinoline derivatives. 1-Benzylisoquinoline is the structural backbone in naturally occurring alkaloids including papaverine and morphine. The isoquinoline ring in these natural compound derives from the aromatic amino acid tyrosine.
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