6-methyloxan-2-one (Click)
IUPAC Name: 6-methyloxan-2-one
Std.InChI: InChI=1S/C6H10O2/c1-5-3-2-4-6(7)8-5/h5H,2-4H2,1H3
InChI: InChI=1/C6H10O2/c1-5-3-2-4-6(7)8-5/h5H,2-4H2,1H3
Std.InChIKey: RZTOWFMDBDPERY-UHFFFAOYSA-N
InChIKey: RZTOWFMDBDPERY-UHFFFAOYAW
SMILES: CC1CCCC(=O)O1
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CAS Number: | 823-22-3 |
ECHA EC Number: | 212-511-8 |
FDA UNII: | C8456O4551 |
MDL: | MFCD00083574 |
FEMA Number: | 3167 |
CoE Number: | 641 |
XlogP3-AA: | 1.00 (est) |
Molecular Weight: | 114.14410000 |
Formula: | C6 H10 O2 |
NMR Predictor: | Predict |
EFSA/JECFA Comments: | JECFA evaluated delta-hexalactone (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: | 224 delta-hexalactone |
Flavis Number: | 10.010 (Old) |
EU SANCO Food Flavourings: | 10.010 hexano-1,5-lactone
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FEMA Number: | 3167 delta-hexalactone |
FDA Mainterm: | DELTA-HEXALACTONE |
Physical Properties:
Appearance: | colorless clear oily liquid (est) |
Assay: | 98.00 to 100.00 %
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Food Chemicals Codex Listed: | No |
Specific Gravity: | 1.03700 @ 25.00 °C.
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Melting Point: | 31.00 °C. @ 760.00 mm Hg
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Boiling Point: | 110.00 to 112.00 °C. @ 15.00 mm Hg
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Boiling Point: | 59.00 to 60.00 °C. @ 0.04 mm Hg
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Vapor Pressure: | 0.145000 mm/Hg @ 25.00 °C. (est) |
Flash Point: | 225.00 °F. TCC ( 107.22 °C. )
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logP (o/w): | 0.431 (est) |
Organoleptic Properties:
Odor Type: | herbal |
Odor Strength: | medium |
Odor Description: at 100.00 %. | creamy fruity coconut |
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Cosmetic Information:
Suppliers:
De Monchy Aromatics |
delta-Hexalactone
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Ernesto Ventós |
HEXALACTONE DELTA FIRMENICH 944631
Odor: CREAMY, FRUITY, COCONUT |
Ernesto Ventós |
HEXALACTONE GAMMA II
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Ernesto Ventós |
HEXALACTONE GAMMA
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Firmenich |
Hexalactone Delta
min. 98%, Kosher, Halal Flavor: Nice creamy, spicy and coconut notes HEXALACTONE DELTA has the classic lactonic profile with a nice spicy nuance. It is widely used in butter, cream milk, nut and fruit flavors. |
Indukern F&F |
DELTA-HEXALACTONE
Odor: FRUITY, CACAO |
Lluch Essence |
delta-HEXALACTONE
Odor: FRUITY, COCOA |
Penta International |
delta-HEXALACTONE, Kosher
| SAFC Global |
delta-Hexalactone
≥98% |
Treatt |
delta-Hexalactone
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Vigon International |
Hexalactone Delta
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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. |
Human Experience: |
| 4 % solution: no irritation or sensitization. |
Oral/Parenteral Toxicity: | |
gavage-rat LD50 13020 mg/kg (Smyth et al., 1962)
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Dermal Toxicity: | |
Not determined
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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): | 320.00 (μg/capita/day) |
Recommendation for delta-hexalactone usage levels up to: | | 4.0000 % in the fragrance concentrate.
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Recommendation for delta-hexalactone flavor usage levels up to: | | 10.0000 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 |
Flavouring Group Evaluation 64 (FGE.64): Consideration of aliphatic acyclic diols, triols, and related substances evaluated by JECFA (57th meeting) structurally related to 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 evaluated by EFSA in FGE.10Rev1 (EFSA, 2008ab) page or pdf |
Scientific Opinion on Flavouring Group Evaluation 92 (FGE.92): Consideration of aliphatic acyclic diols, triols, and related substances evaluated by JECFA (68th meeting) structurally related to aliphatic primary and secondary saturated and unsaturated alcohols, aldehydes, acetals, carboxylic acids and esters containing an additional oxygenated functional group and lactones evaluated by EFSA in FGE.10Rev1 (2009) 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 ACToR: | Toxicology Data |
National Institute of Allergy and Infectious Diseases: | Data |
WGK Germany: | 2 |
| 6-methyloxan-2-one |
DTP/NCI: | 134774 |
Chemidplus: | 0000823223 |
References:
Other Information:
Potential Blenders and core components note
Potential Uses:
Natural Occurrence in: note
Synonyms:
d- | caprolactone | d- | hexalactone | | hexalactone delta | delta- | hexalactone FCC | | hexano-1,5-lactone | | hexanoic acid, 5-hydroxy-, d-lactone | d- | hexanolactone | 5- | hexanolide | 5- | methyl-5-hydroxypentanoic acid lactone | 5- | methyl-d-valerolactone | d- | methyl-d-valerolactone | 5- | methyl-delta-valerolactone | 6- | methyloxan-2-one | 6- | methyltetrahydro-2H-pyran-2-one | 6- | methylvalerolactone | 2H- | pyran-2-one, tetrahydro-6-methyl- | | tetrahydro-6-methyl-2H-pyran-2-one |
Articles:
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Soluble in: |
| alcohol | | ether | | water, 3.219e+004 mg/L @ 25 °C (est) |
Insoluble in: |
| water |
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