6-propyloxan-2-one (Click)
IUPAC Name: 6-propyloxan-2-one
Std.InChI: InChI=1S/C8H14O2/c1-2-4-7-5-3-6-8(9)10-7/h7H,2-6H2,1H3
InChI: InChI=1/C8H14O2/c1-2-4-7-5-3-6-8(9)10-7/h7H,2-6H2,1H3
Std.InChIKey: FYTRVXSHONWYNE-UHFFFAOYSA-N
InChIKey: FYTRVXSHONWYNE-UHFFFAOYAZ
SMILES: CCCC1CCCC(=O)O1
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CAS Number: | 698-76-0 |
ECHA EC Number: | 211-820-5 |
FDA UNII: | 8AA944C37V |
Beilstein Number: | 0111515 |
MDL: | MFCD00144051 |
FEMA Number: | 3214 |
CoE Number: | 2195 |
XlogP3-AA: | 1.90 (est) |
Molecular Weight: | 142.19798000 |
Formula: | C8 H14 O2 |
NMR Predictor: | Predict |
EFSA/JECFA Comments: | JECFA evaluated delta-octalactone (CASrn as in Register). Register CASrn refers to the racemate. |
Category: | flavor and fragrance agents |
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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 |
IBM Patents: | Obtain |
Pubchem Patents: | Search |
PubMed: | Search |
NCBI: | Search |
JECFA Food Flavoring: | 228 delta-octalactone |
Flavis Number: | 10.015 (Old) |
EU SANCO Food Flavourings: | 10.015 octano-1,5-lactone
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FEMA Number: | 3214 delta-octalactone |
FDA Mainterm: | DELTA-OCTALACTONE |
Physical Properties:
Appearance: | colorless to pale yellow clear liquid (est) |
Assay: | 98.00 to 100.00 %
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Food Chemicals Codex Listed: | Yes |
Specific Gravity: | 0.99400 to 0.99900 @ 25.00 °C.
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Pounds per Gallon - (est).: | 8.271 to 8.313
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Refractive Index: | 1.45200 to 1.45800 @ 20.00 °C.
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Boiling Point: | 115.00 to 117.00 °C. @ 12.00 mm Hg
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Vapor Pressure: | 0.039000 mm/Hg @ 25.00 °C. (est) |
Flash Point: | > 200.00 °F. TCC ( > 93.33 °C. )
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logP (o/w): | 1.450 (est) |
Shelf Life: | 24.00 month(s) or longer if stored properly. |
Storage: | store in cool, dry place in tightly sealed containers, protected from heat and light. |
Organoleptic Properties:
Odor Type: | coconut |
Odor Strength: | medium , recommend smelling in a 10.00 % solution or less |
Odor Description: at 10.00 % in dipropylene glycol. | sweet fatty coconut tonka tropical dairy Luebke, William tgsc, (1998) |
Odor sample from: | CA Aromatics Company Inc. |
Odor Description:
| Sweet, coconut, creamy, coumarin and Iactonic with a green, fatty nuance Mosciano, Gerard P&F 21, No. 3, 51, (1996) |
Taste Description: at 10.00 ppm. | Coconut, sweet, creamy, Iactonic and fruity with a milky and oily depth Mosciano, Gerard P&F 21, No. 3, 51, (1996) |
Substantivity: | 400 Hour(s) |
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Cosmetic Information:
Suppliers:
A.C.S. International |
delta-Octalactone
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Aromiens International |
delta-Octalactone, Natural
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Artiste |
delta-Octalactone Natural
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Augustus Oils |
delta Octalactone
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Aurochemicals |
delta-OCTALACTONE, Natural
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Bedoukian Research |
delta-OCTALACTONE
≥98.0% (sum of isomers), FCC Odor: A creamy character reminiscent of coconut with a minty undertone. Use: For buttery, coconut character or as a coumarin replacer. Flavor: creamy Used in coconut, cream, vanilla, peppermint and spearmint candy, curry, tropical and rye flavors. |
Citrus and Allied Essences |
delta-Octalactone FCC
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Market Report |
De Monchy Aromatics |
delta-Octalactone
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Ernesto Ventós |
OCTALACTONE DELTA FIRMENICH 935451
Odor: COCONUT, CARAMELIC, SPICY, CREAMY |
Firmenich |
Octalactone Delta
min. 98%, Kosher Flavor: Nice coconut, fruity and spicy notes OCTALACTONE DELTA has a very characteristic coconut character with fruity nuances which are excellent for dairy and fruit flavors. |
Indukern F&F |
DELTA-OCTALACTONE
Odor: CARAMEL, SPICY, CREAMY, COCONUT |
Inoue Perfumery |
delta-OCTALACTONE
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Lansdowne Chemicals |
delta-Octalactone natural
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Lluch Essence |
delta-OCTALACTONE
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M&U International |
delta-OCTALACTONE, Kosher
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Moellhausen |
delta-OCTALACTONE
Nature-identical Odor: aromatic, sweet, fatty, lactonic; coconut with creamy nuances Flavor: fruity coconut like |
Penta International |
delta-OCTALACTONE, Kosher
| Penta International |
delta-OCTALACTONE, NATURAL, Kosher
| Phoenix Aromas & Essential Oils |
Delta-Octalactone
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Reincke & Fichtner |
delta-Octalactone
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Riverside Aromatics |
delta-Octalactone
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SAFC Global |
delta-Octalactone, 98%, mixture of isomers, FCC
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Sunaux International |
delta-Octalactone
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Sunaux International |
nat.delta-Octalactone
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Treatt |
delta-Octalactone
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Vigon International |
Octalactone Delta
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Wujiang CIYUN Flavor & Fragrance |
delta-Octalactone ≥ 99.0%,Natural
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Safety Information:
European information : |
Most important hazard(s): | Xi - Irritant |
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R 36/38 - Irritating to skin and eyes. S 02 - Keep out of the reach of children. 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.
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Hazards identification |
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Classification of the substance or mixture |
GHS Classification in accordance with 29 CFR 1910 (OSHA HCS) |
None found. |
GHS Label elements, including precautionary statements |
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Pictogram | |
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Hazard statement(s) |
None found. |
Precautionary statement(s) |
None found. |
Oral/Parenteral Toxicity: | |
oral-rat LD50 > 5000 mg/kg (Moreno, 1977h)
oral-rat LD50 > 5000 mg/kg Food and Chemical Toxicology. Vol. 20, Pg. 783, 1980.
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Dermal Toxicity: | |
skin-rabbit LD50 > 5000 mg/kg Food and Chemical Toxicology. Vol. 20, Pg. 783, 1980.
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Inhalation Toxicity: | |
Not determined
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Safety in Use Information:
Category: | flavor and fragrance agents |
Maximised Survey-derived Daily Intakes (MSDI-EU): | 230.00 (μg/capita/day) |
Recommendation for delta-octalactone usage levels up to: | | 12.0000 % in the fragrance concentrate.
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Recommendation for delta-octalactone flavor usage levels up to: | | 20.0000 ppm in the finished product.
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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): |
Opinion of the Scientific Panel on Food Additives, Flavourings, Processing Aids and Materials in contact with Food (AFC) on a request from the Commission related to - Flavouring Group Evaluation 10: Aliphatic primary and secondary saturated and unsaturated alcohols, aldehydes, acetals, carboxylic acids and esters containing an additional oxygenated functional group and lactones from chemical groups 9, 13 and 30 - (Commission Regulation (EC) No 1565/2000 of 18 July 2000) page or pdf |
Flavouring Group Evaluation 10, Revision 1 (FGE10 Rev1)[1] - Aliphatic primary and secondary saturated and unsaturated alcohols, aldehydes, acetals, carboxylic acids and esters containing an additional oxygenated functional group and lactones from chemical groups 9, 13 and 30 - Scientific Opinion of the Panel on Food Additives, Flavourings, Processing Aids and Materials in Contact with Food (AFC) page or pdf |
Scientific Opinion on Flavouring Group Evaluation 10, Revision 2 (FGE.10Rev2): Aliphatic primary and secondary saturated and unsaturated alcohols, aldehydes, acetals, carboxylic acids and esters containing an additional oxygenated functional group and lactones from chemical groups 9, 13 and 30 page or pdf |
EPI System: | View |
Chemicalize.org: | Calculate predicted properties |
EPA Substance Registry Services (TSCA): | 698-76-0 |
EPA ACToR: | Toxicology Data |
National Institute of Allergy and Infectious Diseases: | Data |
WGK Germany: | 2 |
| 6-propyloxan-2-one |
Chemidplus: | 0000698760 |
References:
Other Information:
Potential Blenders and core components note
Potential Uses:
Natural Occurrence in: note
Synonyms:
5- | hydroxyoctanoic acid lactone | 5- | octalactone | d- | octalactone | | octalactone delta | delta- | octalactone FCC | delta- | octalactone natural | delta- | octalactone, natural | | octano-1,5-lactone | | octanoic acid, 5-hydroxy-, lactone | d- | octanolactone | 5- | octanolide | 5- | propyl-5-hydroxypentanoic acid lactone | d- | propyl-d-valerolactone | delta- | propyl-delta-valerolactone | 6- | propyloxan-2-one | 6- | propyltetrahydro-2H-pyran-2-one | 2H- | pyran-2-one, tetrahydro-6-propyl- | | tetrahydro-6-propyl-2H-pyran-2-one |
Articles:
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Soluble in: |
| alcohol | | water, 3632 mg/L @ 25 °C (est) |
Insoluble in: |
| water |
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