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(Z)-3-hexenal diethyl acetal

Chemical Structure

General Material Information

Preferred name (Z)-3-hexenal diethyl acetal
Trivial Name (3Z)-1,1-Diethoxy-3-hexene
Short Description cis-3-hexenal, diethyl acetal
Formula C10 H20 O2
CAS Number 73545-18-3
Flavis Number 6.063
ECHA Number 277-532-7
FDA UNII Search
Nikkaji Number J261.064G
xLogP3-AA 2.60 (est)
NMR Predictor External link
Synonyms
  • (Z)-1,1-diethoxyhex-3-ene
  • cis-1,1-diethoxyhex-3-ene
  • (Z)-3-hexen-1-al diethyl acetal
  • cis-3-hexen-1-al diethyl acetal
  • cis-3-hexenal DEA
  • cis-3-hexenal diethyl acetal
  • cis-3-hexenal, diethyl acetal
  • 3-hexene, 1,1-diethoxy-, (3Z)-
  • 3-hexene, 1,1-diethoxy-, (Z)-
  • (Z)-1,1-diethoxyhex-3-ene
  • 3-Hexene, 1,1-diethoxy-, (3Z)-
  • 3-Hexene, 1,1-diethoxy-, (Z)-
  • (3Z)-1,1-Diethoxy-3-hexene
  • cis-3-Hexenal diethyl acetal

US / EU / FDA / JECFA / FEMA / Scholar / Patents

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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):Search
Export Tariff Code:2911.00.5000
ChemSpider:View

PhysChem Properties

Material listed in food chemical codex No
Molecular weight 172.26780700684
Vapor Pressure 0.409 mmHg @ 25 °C
Vapor Density 1
Flash Point TCC Value 60 °C TCC
logP (o/w) 2.843 est
Solubility
alcohol Yes
water, 179.9 mg/L @ 25 °C (est) Yes
water No

Organoleptic Properties

Odor Type: Green
natural, apple, juicy
Odor strength medium , recommend smelling in a 10.00 % solution or less
Substantivity 4 hour(s) at 100.00 %
General comment At 10.00 % in dipropylene glycol. natural apple juice
Used mostly in fruity compositions. A green apple, spicy odor with natural connotations

Potential Uses

Applications
Odor purposes Apple, Fruit, Green, Spice

Safety Information

Safety information

European information :
Most important hazard(s):
Xn - Harmful.
R 22 - Harmful if swallowed.
R 43 - May cause sensitisation by skin contact.
S 02 - Keep out of the reach of children.
S 20/21 - When using do not eat, drink or smoke.
S 24/25 - Avoid contact with skin and eyes.
S 26 - In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S 37/39 - Wear suitable gloves and eye/face protection.
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:
Not determined
Dermal Toxicity:
Not determined
Inhalation Toxicity:
Not determined

Safety in use information

Category:
flavor and fragrance agents
IFRA Code of Practice Notification of the 49th Amendment to the IFRA Code of Practice
Recommendation for (Z)-3-hexenal diethyl acetal usage levels up to:
3.0000 % in the fragrance concentrate.
Maximised Survey-derived Daily Intakes (MSDI-EU): 0.097 (μg/capita/day)
Modified Theoretical Added Maximum Daily Intake (mTAMDI): 3900 (μg/person/day)
Threshold of Concern:1800 (μg/person/day)
Structure Class: I
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): 7.0000035.00000
Fats and oils, and fat emulsions (type water-in-oil) (02.0): 5.0000025.00000
Edible ices, including sherbet and sorbet (03.0): 10.0000050.00000
Processed fruit (04.1): 7.0000035.00000
Processed vegetables (incl. mushrooms & fungi, roots & tubers, pulses and legumes), and nuts & seeds (04.2): --
Confectionery (05.0): 10.0000050.00000
Chewing gum (05.3): --
Cereals and cereal products, incl. flours & starches from roots & tubers, pulses & legumes, excluding bakery (06.0): 5.0000025.00000
Bakery wares (07.0): 10.0000050.00000
Meat and meat products, including poultry and game (08.0): 2.0000010.00000
Fish and fish products, including molluscs, crustaceans and echinoderms (MCE) (09.0): 2.0000010.00000
Eggs and egg products (10.0): --
Sweeteners, including honey (11.0): --
Salts, spices, soups, sauces, salads, protein products, etc. (12.0): 5.0000025.00000
Foodstuffs intended for particular nutritional uses (13.0): 10.0000050.00000
Non-alcoholic ("soft") beverages, excl. dairy products (14.1): 5.0000025.00000
Alcoholic beverages, incl. alcohol-free and low-alcoholic counterparts (14.2): 10.0000050.00000
Ready-to-eat savouries (15.0): 20.00000100.00000
Composite foods (e.g. casseroles, meat pies, mincemeat) - foods that could not be placed in categories 01.0 - 15.0 (16.0): 5.0000025.00000

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 3, Revision 1 (FGE.03Rev1): Acetals of branched- and straight-chain aliphatic saturated primary alcohols and branched- and straight-chain saturated or unsaturated aldehydes, an ester of a hemiacetal and an orthoester of formic acid, from chemical groups 1, 2 & 4 Commission Regulation (EC) No 1565/2000 of 18 July 2000) [1] - Scientific Opinion of the Scientific Panel on Food Additives, Flavourings, Processing Aids and Materials in contact with Food (AFC)on a request from the Commission
View page or View pdf

Flavouring Group Evaluation 61, Revision 1 (FGE.61Rev1): Consideration of aliphatic acetals evaluated by JECFA (57th meeting) structurally related to acetals of branched- and straight-chain aliphatic saturated primary alcohols and branched- and straight-chain saturated aldehydes and one orthoester of formic acid evaluated
View page or View pdf

Scientific Opinion on Flavouring Group Evaluation 3, Revision 2 (FGE.03Rev2): Acetals of branched- and straight-chain aliphatic saturated primary alcohols and branched- and straight-chain saturated or unsaturated aldehydes, an ester of a hemiacetal and an orthoester of formic acid, from chemical groups 1, 2 and 4
View page or View pdf

EPI System: View
AIDS Citations:Search
Cancer Citations:Search
Toxicology Citations:Search
EPA Substance Registry Services (TSCA):73545-18-3
EPA ACToR:Toxicology Data
EPA Substance Registry Services (SRS):Registry
Laboratory Chemical Safety Summary :5364291
National Institute of Allergy and Infectious Diseases:Data
WISER:UN 1993
WGK Germany:2
(Z)-1,1-diethoxyhex-3-ene
Chemidplus:0073545183