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cassis buteneone

Chemical Structure

General Material Information

Preferred name cassis buteneone
Trivial Name rel-(2E)-1-[(1R,2S)-2,6,6-Trimethyl-3-cyclohexen-1-yl]-2-buten-1-one
Short Description (E)-delta-damascone
Formula C13 H20 O
CAS Number 71048-82-3
ECHA Number 275-156-8
FDA UNII Search
Nikkaji Number J65.767K
Beilstein Number 1939321
xLogP3-AA 3.40 (est)
NMR Predictor External link
Synonyms
  • 2-buten-1-one, 1-(2,6,6-trimethyl-3-cyclohexen-1-yl)-, (2E)-
  • (E)-8-damascone
  • (E)-delta- damascone
  • dihydrofloriffone TD
  • (E,E)-delta- rose ketone-3
  • trans,trans-delta- rose ketone-3
  • (1alpha(E),2beta)-1-(2,6,6-trimethyl cyclohex-3-en-1-yl) but-2-en-1-one
  • (E)-1-(2,6,6-trimethyl-1-cyclohex-3-enyl)but-2-en-1-one
  • trans-1-(2,6,6-trimethyl-1-cyclohex-3-enyl)but-2-en-1-one
  • (2E)-1-(2,6,6-trimethyl-3-cyclohexen-1-yl)-2-buten-1-one
  • (E)-1-(2,6,6-trimethyl-3-cyclohexen-1-yl)-2-buten-1-one
  • (E)-1-(2b,6,6-trimethyl-3-cyclohexen-1a-yl)-2-butene-1-one
  • (E)-1-(2beta,6,6-trimethyl-3-cyclohexen-1alpha-yl)-2-butene-1-one
  • (2E)-1-(2,6,6-trimethylcyclohex-3-en-1-yl)but-2-en-1-one
  • 2-Buten-1-one, 1-[(1R,2S)-2,6,6-trimethyl-3-cyclohexen-1-yl]-, (2E)-rel-
  • 2-Buten-1-one, 1-(2,6,6-trimethyl-3-cyclohexen-1-yl)-, [1α(E),2β]-
  • rel-(2E)-1-[(1R,2S)-2,6,6-Trimethyl-3-cyclohexen-1-yl]-2-buten-1-one
  • δ-Damascone, trans,trans-
  • trans,trans-δ-Damascone
  • δ-Damascone
  • trans-δ-Damascone

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

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Literature & References

(E)-1-(2,6,6-trimethyl-1-cyclohex-3-enyl)but-2-en-1-one
NIST Chemistry WebBook:Search Inchi
Canada Domestic Sub. List:71048-82-3
Pubchem (cid):5365916
Pubchem (sid):135002562
Publications by US Patents
Trans,trans-.DELTA.-damascone, mixtures containing major proportions of same, processes for preparing same and organoleptic uses thereof

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):HMDB35682
FooDB:FDB014463
ChemSpider:View

PhysChem Properties

Material listed in food chemical codex No
Molecular weight 192.30160522461
Specific gravity @ 25 °C
Pounds per Gallon 7.705 to 7.772
Specific gravity @ 20 °C
Pounds per Gallon 7.723 to 7.789
Refractive Index 1.489 to 1.494 @ 20 °C
Boiling Point 263 to 264°C @ 760 mm Hg
Vapor Pressure 0.01 mmHg @ 25 °C
Flash Point TCC Value 103.33 °C TCC
logP (o/w) 3.832 est
Solubility
alcohol Yes
water, 13.3 mg/L @ 25 °C (est) Yes

Organoleptic Properties

Odor Type: Floral
fruity, sweet, rose, natural, petal, currant bud black currant bud
Odor strength high , recommend smelling in a 1.00 % solution or less
Substantivity 220 hour(s) at 100.00 %
Luebke, William tgsc, (1995) At 1.00 % in dipropylene glycol. fruity sweet rose natural petal cassis black currant
Flavor Type: Woody
woody, astringent, berry, spicy
General comment Woody astringent berry spice

Safety Information

Safety information

European information :
Most important hazard(s):
Xi - Irritant
R 36/37/38 - Irritating to eyes, respiratory system, and skin.
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 36 - Wear suitable protective clothing.
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:
cosmetic and fragrance agents
RIFM Fragrance Material Safety Assessment: Search
IFRA Code of Practice Notification of the 49th Amendment to the IFRA Code of Practice
IFRA Critical Effect:
Dermal sensitization
View the IFRA Standard
View IFRA Standards Library for complete information.
Please review Amendment 49 IFRA documentation for complete information.
IFRA RESTRICTION LIMITS IN THE FINISHED PRODUCT (%):
Category 1: Products applied to the lips
0.0077 %
Category 2: Products applied to the axillae
0.0023 %
Category 3: Products applied to the face/body using fingertips
0.046 %
Category 4: Products related to fine fragrance
0.043 %
Category 5: Products applied to the face and body using the hands (palms), primarily leave-on
Category 5A: Body lotion products applied to the body using the hands (palms), primarily leave-on
0.011 %
Category 5B: Face moisturizer products applied to the face using the hands (palms), primarily leave-on
0.011 %
Category 5C: Hand cream products applied to the hands using the hands (palms), primarily leave-on
0.011 %
Category 5D: Baby Creams, baby Oils and baby talc
0.011 %
Category 6: Products with oral and lip exposure
0.025 %
Category 7: Products applied to the hair with some hand contact
Category 7A: Rinse-off products applied to the hair with some hand contact
0.088 %
Category 7B: Leave-on products applied to the hair with some hand contact
0.088 %
Category 8: Products with significant anogenital exposure
0.0045 %
Category 9: Products with body and hand exposure, primarily rinse off
0.084 %
Category 10: Household care products with mostly hand contact
Category 10A: Household care excluding aerosol products (excluding aerosol/spray products)
0.30 %
Category 10B: Household aerosol/spray products
0.30 %
Category 11: Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate
Category 11A: Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate without UV exposure
0.17 %
Category 11B: Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate with potential UV exposure
0.17 %
Category 12: Products not intended for direct skin contact, minimal or insignificant transfer to skin
No Restriction
Notes:
IFRA FLAVOR REQUIREMENTS:

Due to the possible ingestion of small amounts of fragrance ingredients from their use in products in Categories 1 and 6, materials must not only comply with IFRA Standards but must also be recognized as safe as a flavoring ingredient as defined by the IOFI Code of Practice (www.iofi.org). For more details see chapter 1 of the Guidance for the use of IFRA Standards.

use level in formulae for use in cosmetics:
0.0940 %
Dermal Systemic Exposure in Cosmetic Products:
0.0024 mg/kg/day (IFRA, 2002)
Recommendation for cassis buteneone 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):71048-82-3
EPA ACToR:Toxicology Data
EPA Substance Registry Services (SRS):Registry
Laboratory Chemical Safety Summary :5365916
National Institute of Allergy and Infectious Diseases:Data
SCCNFP:opinion
WGK Germany:2
(E)-1-(2,6,6-trimethyl-1-cyclohex-3-enyl)but-2-en-1-one
Chemidplus:0071048823