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

3-phenyl propionitrile

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CAS Number: 645-59-0Picture of molecule3D/inchi
ECHA EINECS - REACH Pre-Reg:211-447-8
Nikkaji Web:J45.903H
Beilstein Number:0636348
XlogP3:1.70 (est)
Molecular Weight:131.17773000
Formula:C9 H9 N
NMR Predictor:Predict (works with chrome, Edge or firefox)
Category:natural substances and extractives
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
Google Patents:Search
US Patents:Search
EU Patents:Search
Pubchem Patents:Search
Physical Properties:
Assay: 95.00 to 100.00
Food Chemicals Codex Listed: No
Boiling Point: 261.00 °C. @ 760.00 mm Hg
Soluble in:
 water, 1679 mg/L @ 25 °C (est)
Organoleptic Properties:
Odor Description:powerful nasturtium
Odor and/or flavor descriptions from others (if found).
Cosmetic Information:
None found
BOC Sciences
For experimental / research use only.
Santa Cruz Biotechnology
For experimental / research use only.
Sigma-Aldrich: Aldrich
For experimental / research use only.
3-Phenylpropionitrile 99%
For experimental / research use only.
3-Phenylpropionitrile >98.0%(GC)
Safety Information:
Preferred SDS: View
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
Hazard statement(s)
None found.
Precautionary statement(s)
None found.
Oral/Parenteral Toxicity:
oral-mouse LD50 116 mg/kg
Archives of Toxicology. Vol. 55, Pg. 47, 1984.

intravenous-rabbit LDLo 39 mg/kg
Comptes Rendus Hebdomadaires des Seances, Academie des Sciences. Vol. 153, Pg. 895, 1911.

Dermal Toxicity:
subcutaneous-guinea pig LDLo 150 mg/kg
Comptes Rendus Hebdomadaires des Seances, Academie des Sciences. Vol. 153, Pg. 895, 1911.

Inhalation Toxicity:
Not determined
Safety in Use Information:
natural substances and extractives
Recommendation for 3-phenyl propionitrile usage levels up to:
 not for fragrance use.
Recommendation for 3-phenyl propionitrile flavor usage levels up to:
 not for flavor use.
Safety References:
EPI System: View
AIDS Citations:Search
Cancer Citations:Search
Toxicology Citations:Search
EPA Substance Registry Services (TSCA):645-59-0
EPA ACToR:Toxicology Data
EPA Substance Registry Services (SRS):Registry
Laboratory Chemical Safety Summary :12581
National Institute of Allergy and Infectious Diseases:Data
WGK Germany:3
RTECS:MW5604750 for cas# 645-59-0
NIST Chemistry WebBook:Search Inchi
Pubchem (cid):12581
Pubchem (sid):134976787
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
HMDB (The Human Metabolome Database):HMDB34236
Export Tariff Code:2926.90.5050
VCF-Online:VCF Volatile Compounds in Food
Potential Blenders and core components note
None Found
Potential Uses:
 watercress nasturtium
Occurrence (nature, food, other):note
 kale siberian kale seed
Search Trop Picture
 mustard white mustard
Search Trop Picture
Search Trop Picture
 benzene propane nitrile
 benzene propionitrile
(2-cyanoethyl) benzene
 hydrocinnamic acid nitrile
 phenethyl cyanide
 phenyl ethyl cyanide
2-phenyl ethyl cyanide
3-phenyl propane nitrile
 phenyl propionic acid nitrile
 phenyl propionitrile


PubMed:Chemical composition, aroma evaluation, and oxygen radical absorbance capacity of volatile oil extracted from Brassica rapa cv. "yukina" used in Japanese traditional food.
PubMed:The Knoevenagel reactions of pregnenolone with cyanomethylene reagents: synthesis of thiophene, thieno[2,3-b]pyridine, thieno[3,2-d]isoxazole derivatives of pregnenolone and their in vitro cytotoxicity towards tumor and normal cell lines.
PubMed:Germination stimulants of Phelipanche ramosa in the rhizosphere of Brassica napus are derived from the glucosinolate pathway.
PubMed:A new facile chemoenzymatic synthesis of levamisole.
PubMed:Chemo- and stereoselective reduction of an alpha-cyanoketone by bakers' yeast at low temperature.
Constit. of Brassica napus (rape seed) and Nasturtium officinale (water cress)
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