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23726-93-4 molecular structure
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1-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)but-2-en-1-one

ChemBase ID: 126859
Molecular Formular: C13H18O
Molecular Mass: 190.28142
Monoisotopic Mass: 190.1357652
SMILES and InChIs

SMILES:
O=C(C1=C(C=CCC1(C)C)C)/C=C/C
Canonical SMILES:
C/C=C/C(=O)C1=C(C)C=CCC1(C)C
InChI:
InChI=1S/C13H18O/c1-5-7-11(14)12-10(2)8-6-9-13(12,3)4/h5-8H,9H2,1-4H3
InChIKey:
POIARNZEYGURDG-UHFFFAOYSA-N

Cite this record

CBID:126859 http://www.chembase.cn/molecule-126859.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)but-2-en-1-one
(2E)-1-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)but-2-en-1-one
IUPAC Traditional name
1-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)but-2-en-1-one
damascenone
Synonyms
Damascenone
(2E)-1-(2,6,6-Trimethyl-1,3-cyclohexadien-1-yl)-2-buten-1-one
trans-2,6,6-Trimethyl-1-crotonylcyclohexa-1,3-diene
Doricenone
β-Damascenone, 90%DISCONTINUED, UNSTABLE
Damascenone
大马酮
CAS Number
23726-93-4
23696-85-7
MDL Number
MFCD00101024
PubChem SID
162221186
24901692
PubChem CID
5366074
CHEBI ID
67251
Chemspider ID
4517997
FEMA ID
3420
Wikipedia Title
Damascenone
Flavis Number
7.108

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.6816037  LogD (pH = 7.4) 3.6816037 
Log P 3.6816037  Molar Refractivity 63.0164 cm3
Polarizability 23.3284 Å3 Polar Surface Area 17.07 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Solubility
Ethanol (950C) expand Show data source
Apperance
Pale Yellow to Yellow Liquid expand Show data source
yellow liquid expand Show data source
Melting Point
116-118°C expand Show data source
Flash Point
16 °C expand Show data source
60.8 °F expand Show data source
Density
0.800 g/mL at 25 °C expand Show data source
0.800-0.830 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.350-1.380(lit.) expand Show data source
Organoleptic
apple; woody; herbaceous; citrus; nutty; rose; smoky; wine-like expand Show data source
European Hazard Symbols
Flammable Flammable (F) expand Show data source
Irritant Irritant (Xi) expand Show data source
UN Number
1170 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
1 expand Show data source
Hazard Class
3 expand Show data source
Packing Group
2 expand Show data source
Risk Statements
11-43 expand Show data source
Safety Statements
16-36/37 expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H225-H317 expand Show data source
GHS Precautionary statements
P210-P280 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
RID/ADR
UN 1170 3/PG 2 expand Show data source
Allergens
no known allergens expand Show data source
Concentration
1.1-1.3 wt. % (190 proof ethanol) expand Show data source
Grade
Halal expand Show data source
Kosher expand Show data source
natural expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C13H18O expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich TRC TRC
Sigma Aldrich - W342017 external link
Biochem/physiol Actions
Taste at 1-5 ppm
Other Notes
Natural occurrence: Apple juice, apricot, black currant, grape, raspberry, strawberry, cognac, rum, whiskey and scotch.
Packaging
1 kg in glass bottle
1 sample in glass bottle
25, 100 g in glass bottle
Toronto Research Chemicals - D134500 external link
A terpenic ketone; odorant in fruits, vegetables, honey, wine and beer.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Sen, A., et al.: J. Agric. Food Chem., 39, 757 (1991)
  • • Chevance, F., et al.: J. Agric. Food Chem., 50, 3818 (1991)
  • • Daniel, M.A., et al.: J. Agric. Food Chem., 52, 8127 (2004)
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PATENTS

PATENTS

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INTERNET

INTERNET

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