isoquinoline
benzo(c)pyridine
 
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.
  • CTC Organics
    • CTC Organics
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      W0919 isoquinoline
       
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      09-62000 ISOQUINOLINE, Kosher
       
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      Product(s):
      I0182 isoQuinoline >95.0%(GC)
       
Synonyms   Articles   Notes   Search
isoquinoline (Click)
CAS Number: 119-65-3Picture of molecule
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 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
Flavis Number: 14.001 (Old)
DG SANTE Food Flavourings: 14.001  isoquinoline
FEMA Number: 2978  isoquinoline
FDA Mainterm: 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.
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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 mm/Hg @ 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
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Organoleptic Properties:
Odor Type: balsamic
Odor Strength: high ,
recommend smelling in a 0.10 % solution or less
 sweet  balsamic  herbal  almond bitter almond  anise  
Odor Description:
at 0.10 % in triacetin. 
sweet balsam herbal benzaldehyde anise
  
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Cosmetic Information:
None found
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Suppliers:
CTC Organics
isoquinoline
Penta International
ISOQUINOLINE, Kosher
Santa Cruz Biotechnology
For experimental / research use only.
isoQuinoline
Sigma-Aldrich: Aldrich
For experimental / research use only.
Isoquinoline 97%
TCI AMERICA
For experimental / research use only.
isoQuinoline >95.0%(GC)
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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
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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: --
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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
EPI System: View
Chemical Carcinogenesis Research Information System: Search
Cancer Citations: Search
Toxicology Citations: Search
EPA GENetic TOXicology: Search
Env. Mutagen Info. Center: Search
NLM Developmental and Reproductive Toxicity: 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
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References:
 isoquinoline
NIST Chemistry WebBook: Search Inchi
Canada Domestic Sub. List: 119-65-3
Pubchem (cid): 8405
Pubchem (sid): 134974556
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Other Information:
(IUPAC): Atomic Weights of the Elements 2009
(IUPAC): Atomic Weights of the Elements 2009 (pdf)
Videos: The Periodic Table of Videos
tgsc: Atomic Weights use for this web site
(IUPAC): Periodic Table of the Elements
FDA Everything Added to Food in the United States (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
RSC Learn Chemistry: View
Read: Under the conditions of intended use - New developments in the FEMA GRAS program and the safety assessment of flavor ingredients
Read: A GRAS assessment program for flavor ingredients
Read: Sensory testing for flavorings with modifying properties. Food Technology
Read: Criteria for the safety evaluation of flavoring substances
Read: A procedure for the safety evaluation of natural flavor complexes used as ingredients in food: essential oils
Read: FEMA Expert Panel: 30 Years of safety evaluation for the flavor industry
Read: Consumption ratio and food predominance of flavoring materials
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Potential Blenders and core components note
 
For Odor
anisic
ortho-acetanisoleFL/FR
ortho-anisaldehydeFL/FR
balsamic
2-acetyl furanFL/FR
 bornyl formateFL/FR
isobornyl isobutyrateFL/FR
isobornyl phenyl acetateFL/FR
 frankincense absoluteFL/FR
bready
 furfuralFL/FR
buttery
3,4-hexane dioneFL/FR
camphoreous
 camphor tree bark oilFL/FR
chocolate
 chocolate pyrazine AFL/FR
2-methoxy-3-methyl pyrazineFL/FR
floral
 acetophenoneFL/FR
 benzyl acetoneFL/FR
(Z)-3-hexen-1-yl salicylateFL/FR
 linalool oxide (furanoid)FL/FR
 phenyl acetaldehyde diisobutyl acetalFL/FR
fruity
bitter almond oilFL/FR
 benzaldehydeFL/FR
 benzaldehyde glycrol acetalFL/FR
2-benzofuran carboxaldehydeFL/FR
 bread thiopheneFL/FR
 cyclohexyl cinnamateFL/FR
4-ethyl benzaldehydeFL/FR
3-methyl-2-butenalFL/FR
 tolualdehyde glyceryl acetalFL/FR
green
 benzaldehyde dimethyl acetalFL/FR
 heptyl benzoateFL/FR
 phenyl acetaldehyde diethyl acetalFL/FR
herbal
 rosemary absoluteFL/FR
 rosemary oil africaFL/FR
 rosemary oil corsicaFL/FR
 rosemary oil tunisiaFL/FR
honey
 methyl phenyl acetateFL/FR
 phenyl pyruvic acidFL/FR
naphthyl
2,4-dimethyl benzaldehydeFL/FR
3,5-cocoa pyrazineFL/FR
2-methyl-3-(methyl thio) pyrazineFL/FR
2-methyl-3-ethoxypyrazineFL/FR
phenolic
2'-hydroxyacetophenoneFL/FR
 methyl benzoateFL/FR
powdery
 dibenzyl ketoneFL/FR
woody
 spruce needle oil canadaFL/FR
 
For Flavor
 
No flavor group found for these
 bornyl formateFL/FR
isobornyl isobutyrateFL/FR
isobornyl phenyl acetateFL/FR
 chocolate pyrazine AFL/FR
 chocolate pyrazine BFL
 cyclohexyl cinnamateFL/FR
4-ethyl benzaldehydeFL/FR
5-ethyl-2-thiophene carboxaldehydeFL
 heptyl benzoateFL/FR
2-hexenalFL
 linalool oxide (furanoid)FL/FR
4-methyl salicylaldehydeFL
2-methyl-3-(methyl thio) pyrazineFL/FR
2-methyl-3-ethoxypyrazineFL/FR
 phenyl acetaldehyde diethyl acetalFL/FR
 tolualdehyde glyceryl acetalFL/FR
anisic
ortho-anisaldehydeFL/FR
bitter
 dibenzyl ketoneFL/FR
brown
 furfuralFL/FR
buttery
3,4-hexane dioneFL/FR
camphoreous
 camphor tree bark oilFL/FR
 rosemary oil tunisiaFL/FR
floral
 methyl phenyl acetateFL/FR
fruity
bitter almond oilFL/FR
 benzaldehydeFL/FR
 benzaldehyde glycrol acetalFL/FR
 benzyl acetoneFL/FR
 bread thiopheneFL/FR
 cherry laurel oilFL
2,4-hexadien-1-olFL
3-methyl-2-butenalFL/FR
green
 benzaldehyde dimethyl acetalFL/FR
(Z)-3-hexen-1-yl salicylateFL/FR
herbal
 rosemary absoluteFL/FR
 rosemary oil africaFL/FR
 rosemary oil corsicaFL/FR
honey
 phenyl acetaldehyde diisobutyl acetalFL/FR
medicinal
 frankincense absoluteFL/FR
naphthyl
2,4-dimethyl benzaldehydeFL/FR
2'-hydroxyacetophenoneFL/FR
nutty
2-acetyl furanFL/FR
2-benzofuran carboxaldehydeFL/FR
3,5-cocoa pyrazineFL/FR
3,5(6)-cocoa pyrazineFL
2-methoxy-3-methyl pyrazineFL/FR
phenolic
 methyl benzoateFL/FR
 phenyl pyruvic acidFL/FR
powdery
ortho-acetanisoleFL/FR
 acetophenoneFL/FR
 powdery ketoneFL
woody
 spruce needle oil canadaFL/FR
 
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Potential Uses:
 balsam 
 herbalFL
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Occurrence (nature, food, other): note
 bonito dried bonito
Search  Picture
 coal tar
Search  Picture
 milk
Search  Picture
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Synonyms:
2-benzazine
 benzo(c)pyridine
3,4-benzopyridine
 leucoline
2-azanaphthalene
beta-quinoline
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