isoquinoline
Suppliers  organoleptics  properties  safety  references    FEMA Index    Home Page
 
Right Click Jmol Molecule For More Options. (Safari 1.2 (v125) Compatible). Jmol is a free download found Here.
 
IUPAC name :isoquinoline
InChI :InChI=1/C9H7N/c1-2-4-9-7-10-6-5-8(9)3-1/h1-7H
InChIKey :AWJUIBRHMBBTKR-UHFFFAOYAX
SMILES :C1=CC=C2C=NC=CC2=C1
cas number :119-65-3
(EINECS) number :204-341-8
beilstein number :0107549
fema number :2978
coe number :487
jecfa number :1303
fl. number :14.001
molar refractivity :42.18 ± 0.3 cm3
parachor :305.2 ± 4.0 cm3
index of refraction :1.642 ± 0.02
surface tension :46.6 ± 3.0 dyne/cm
density :1.106 ± 0.06 g/cm3
polarizability :16.72 ± 0.5 10-24cm3
XlogP : 2.00
molecular weight : 129.1585800 (IUPAC)
formula :C9 H7 N
BioActivity Analysis :69893
NMR Predictor :Predict
 
 
export tariff code :2933.39.9050
fda reg :172.515
Suppliers :
Penta :isoquinoline
Sigma-Aldrich-Aldrich :Isoquinoline
97%
organoleptics :
odor type :balsamic
odor strength :high ,
recommend smelling in a 0.10 % solution or less
odor description:
at 0.10 % in triacetin.  		sweet balsam herbal benzaldehyde anise
properties :
appearence :colorless crystals
assay : 97.00 to 100.00 %   
Food Chemicals Codex Listed :No
specific gravity :1.09700 to 1.10300 @ 25.00 °C.
pounds per gallon - calc. : 9.128 to 9.178
refractive index :1.62100 to 1.62700 @ 20.00 °C.
melting point : 26.00 to 28.00 °C. @ 760.00 mm Hg
boiling point : 242.00 to 243.00 °C. @ 760.00 mm Hg
acid value : 1.00  max.  KOH/g
flash point : 225.00  °F.  TCC  ( 107.22 °C. )
logP (o/w) : 2.08
safety :
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.
Oral Toxicity(LD50) :
  Oral-Rat    360.00  mg/kg
AMA Archives of Industrial Hygiene and Occupational Medicine. Vol. 4, Pg. 119, 1951.

Dermal Toxicity(LD50) :
  Skin-Rabbit  590.00  ul/kg
AMA Archives of Industrial Hygiene and Occupational Medicine. Vol. 4, Pg. 119, 1951.

Subcutaneous-Rabbit  1000.00  mg/kg

Inhalation Toxicity(LC50) :
  Not determined
 
safety in use :
Maximised Survey-derived Daily Intakes (MSDI-EU) :0.0085 (μg/capita/day)
Maximised Survey-derived Daily Intakes (MSDI-USA) :0.07 (μg/capita/day)
Structure Class :III
 
recommendation for isoquinoline fragrance usage levels up to :
 not for fragrance use.
recommendation for isoquinoline flavor usage levels up to :
  1.0000 ppm in the flavor.
safety references :
European Food Safety Athority(efsa) :Flavor usage levels; Subacute, Subchronic, Chronic and Carcinogenicity Studies; Developmental / Reproductive Toxicity Studies; Genotoxicity Studies...
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
Canada Domestic Sub. List :Yes
EPA Chem. Sub. Inventory : Yes
WISER :UN 2811
 
WGK Germany :2
 
 
 
 
isoquinoline
(EINECS) number :204-341-8
RTECS :NW6825000 for cas# 119-65-3
chemidplus :000119653
EPA Substance Registry Services :119-65-3
dtp/nci :3395
references :
 
isoquinoline
fl. number :14.001
jecfa number :1303
NIST Chemistry WebBook :3428210176
pubchem :151554
other :
VCF-Online: VCF Volatile Compounds in Food
FDA Everything Added to Food in the United States (EAFUS)View
synonyms :
2-benzazine
 benzo(c)pyridine
3,4-benzopyridine
 leucoline
2-azanaphthalene
beta-quinoline
soluble in :
 alcohol
 water, 4520 mg/L @ 25C
insoluble in :
 water
potential blenders :
 acetophenoneFL/FR
2-acetyl furanFL/FR
 almond oil bitterFL/FR
ortho-anisaldehydeFL/FR
 benzaldehydeFL/FR
 benzaldehyde / methyl anthranilate schiff's baseFL/FR
 benzaldehyde dimethyl acetalFL/FR
 benzaldehyde glycrol acetalFL/FR
2-benzofuran carboxaldehydeFL/FR
 bread thiopheneFL
 cherry laurel oilFL
 chocolate pyrazine AFL
 chocolate pyrazine BFL
 cistus absoluteFL/FR
 cocoa pyrazineFL
 cyclohexyl cinnamateFL/FR
 dibenzyl ketoneFL/FR
2,4-dimethyl benzaldehydeFL/FR
4-ethyl benzaldehydeFL/FR
5-ethyl-2-thiophene carboxaldehydeFL
2-ethyl-3,5(6)-dimethyl pyrazine mixtureFL
 frankincense absoluteFL/FR
 furfuralFL
 geranyl crotonateFR
2,4-hexadien-1-olFL
3,4-hexane dioneFL/FR
2-hexen-1-alFL/FR
2-methoxy-3-methyl pyrazineFL
2'-methoxyacetophenoneFL/FR
 methyl benzoateFL/FR
 methyl phenyl acetateFL/FR
4-methyl salicylaldehydeFL
3-methyl-2-buten-1-alFL
2-methyl-3-(methyl thio) pyrazineFL
2-methyl-3,(5 or 6)-ethoxypyrazineFL
 phenyl acetaldehyde diethyl acetalFL/FR
 phenyl acetaldehyde diisobutyl acetalFL/FR
 phenyl pyruvic acidFL/FR
 powdery ketoneFL
 rosemary absoluteFL/FR
 tolualdehyde glyceryl acetalFL/FR
potential uses :
 balsam
 herbal
natural occurrence in :
 coal tar  



information only - not sold by The Good Scents Company.


Please share your Information / Comments.

Your email Address:


Top of Page          The Good Scents Company Home
Copyright © 1980-2010 The Good Scents Company Disclaimer Privacy Policy
Html Last modified 01/27/2010