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1125-21-9 molecular structure
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2,6,6-trimethylcyclohex-2-ene-1,4-dione

ChemBase ID: 119103
Molecular Formular: C9H12O2
Molecular Mass: 152.19038
Monoisotopic Mass: 152.08372962
SMILES and InChIs

SMILES:
C1(=CC(=O)CC(C1=O)(C)C)C
Canonical SMILES:
O=C1C=C(C)C(=O)C(C1)(C)C
InChI:
InChI=1S/C9H12O2/c1-6-4-7(10)5-9(2,3)8(6)11/h4H,5H2,1-3H3
InChIKey:
AYJXHIDNNLJQDT-UHFFFAOYSA-N

Cite this record

CBID:119103 http://www.chembase.cn/molecule-119103.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,6,6-trimethylcyclohex-2-ene-1,4-dione
IUPAC Traditional name
2,6,6-trimethylcyclohex-2-ene-1,4-dione
Synonyms
2,6,6-trimethylcyclohex-2-ene-1,4-dione
2,6,6-Trimethyl-2-cyclohexene-1,4-dione
4-Oxoisophorone
Ketoisophorone
4-Oxoisophorone
2,6,6-Trimethyl-2-cyclohexene-1,4-dione
4-Ketoisophorone
2,6,6-三甲基-2-环己烯-1,4-二酮
4-氧代异佛尔酮
茶香酮
4-氧代异佛尔酮
2,6,6-三甲基-2-环己烯-1,4-二酮
CAS Number
1125-21-9
EC Number
214-406-2
MDL Number
MFCD00043119
Beilstein Number
2207030
PubChem SID
24889659
24859797
162107309
24901693
PubChem CID
62374
FEMA ID
3421
Council of Europe Number
11200
Flavis Number
7.109

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 18.851038  H Acceptors
H Donor LogD (pH = 5.5) 2.1610963 
LogD (pH = 7.4) 2.1610963  Log P 2.1610963 
Molar Refractivity 43.3914 cm3 Polarizability 16.482826 Å3
Polar Surface Area 34.14 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Melting Point
26-28 °C(lit.) expand Show data source
ca 20°C expand Show data source
Boiling Point
222 °C(lit.) expand Show data source
92-94 °C/11 mmHg(lit.) expand Show data source
92-94°C/11mm expand Show data source
Flash Point
201.2 °F expand Show data source
94 °C expand Show data source
96°C(204°F) expand Show data source
Density
1.030 expand Show data source
Refractive Index
1.4910 expand Show data source
n20/D 1.491(lit.) expand Show data source
Organoleptic
musty; woody; sweet expand Show data source
European Hazard Symbols
X expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
2811 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
3 expand Show data source
Risk Statements
22-36/38 expand Show data source
22-43 expand Show data source
Safety Statements
23-26-36/37 expand Show data source
26-36/37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS08 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H301-H315-H319 expand Show data source
H301-H317 expand Show data source
H301-H334 expand Show data source
GHS Precautionary statements
P261-P301 + P310-P342 + P311 expand Show data source
P280-P301 + P310 expand Show data source
P280-P301+P310-P305+P351+P338-P302+P352-P405-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Faceshields, Gloves expand Show data source
RID/ADR
UN 2811 6.1/PG 3 expand Show data source
Regulation Compliance
EU Regulation 1334/2008 & 178/2002 expand Show data source
Allergens
no known allergens expand Show data source
Purity
≥96.0% (GC) expand Show data source
≥98% expand Show data source
98% expand Show data source
98+% expand Show data source
Grade
FG expand Show data source
Halal expand Show data source
Kosher expand Show data source
purum expand Show data source
Empirical Formula (Hill Notation)
C9H12O2 expand Show data source
Classification
Derivatives & analogs of Natural Compounds expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 329517 external link
Packaging
25, 100 g in glass bottle
Sigma Aldrich - W342106 external link
Packaging
1 kg in glass bottle
Packaged in glass bottles
1 sample in glass bottle
100 g in glass bottle
5 kg in poly drum

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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