Basic information
- CAS
675-09-2- Standard SMILES
Cc1cc(C)oc(=O)c1- InChIKey
IXYLIUKQQQXXON-UHFFFAOYSA-N- Molecular formula
- C7H8O2
- Average molar mass
- 124.14 g/mol
- Monoisotopic mass
- 124.05242949
Names & identifiers
- Preferred name
- Mesitene lactone
- IUPAC
- 4,6-dimethylpyran-2-one
- English name
- 4,6-Dimethyl-2-pyrone
- Molecular formula
- C7H8O2
- Molecular weight
- 124.14
Names & synonyms
4,6-Dimethyl-2H-pyran-2-one4,6-Dimethyl-2-pyrone675-09-2Mesitene lactone4,6-dimethylpyran-2-one4,6-Dimethylcoumalin2H-PYRAN-2-ONE, 4,6-DIMETHYL-4,6-Dimethyl-alpha-pyrone2,4-Dimethyl-alpha-pyrone2,4-Dimethyl-.alpha.-pyrone4,6-Dimethyl-.alpha.-pyroneG2MA4KIQ1B
Show more names
JTJ-1-5LEVISTAMEL4,6-dimethyl-α-pyrone4,6-Dimethyl-α-pyrone4,6-DIMETHYL-PYRAN-2-ONE
EINECS 211-618-7NSC 402790BRN 00024684,6-dimethyl-2-pyranoneNSC-402790Sorbic acid, 5-hydroxy-3-methyl-, .delta.-lactoneDTXSID60609735-17-09-00409 (Beilstein Handbook Reference)
Database identifiers
- CAS
675-09-2- PubChem CID
- 12662
- DTXSID
DTXSID6060973- ChEMBL
CHEMBL372284- UNII
- G2MA4KIQ1B
- EC Number
- 211-618-7
- Nikkaji
- J51.181A
Properties
Computed structural properties
- XLogP
- 1.1
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 199
Experimental & physicochemical properties
Kovats Retention Index1168.6
Physicochemical properties
- Melting point
- 48 · 48-50 °C (lit.)
- Boiling point
- 170.92 °C · 170.92°C (rough estimate)
- Density
- 1.0538 · 1.0538 (rough estimate)
- refractive index
- 1.381 · 1.3810 (estimate)
- Flash point
- 230 °F · >230 °F
- storage temp.
- 2 · Storage temp. 2-8°C
- form
- Crystalline Low Melting Mass
- color
- Yellow
- Odor
- 10 % · at 10.00 % in dipropylene glycol. sweet caramel sugar green licorice balsam gourmand
- Odor Type
- caramellic
- Water Solubility
- 242.4 g/L · 242.4g/L(59.7 ºC)
- Cosmetics Ingredients Functions
- PERFUMING
Safety & regulation
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
P264, P264+P265, P270, P280, P301+P317, P305+P351+P338, P330, P337+P317, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 149 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
Hazard information
Regulatory InformationChemical: 2H-Pyran-2-one, 4,6-dimethyl-
Other Safety InformationIMAP assessments - 2H-Pyran-2-one, 4,6-dimethyl-: Environment tier I assessment
Hazard Classes and CategoriesAcute Tox. 4 (100%)；Eye Irrit. 2 (100%)
Regulatory information
Regulatory InformationChemical: 2H-Pyran-2-one, 4,6-dimethyl-
Safety data
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- UQ0700000
- hs_code
- 29322985
Chemistry & industry
Uses & manufacturing
Use ClassificationFragrance Ingredients
General Manufacturing Information2H-Pyran-2-one, 4,6-dimethyl-: ACTIVE
Applications
Uses4,6-Dimethyl-α-pyrone (Me21) has been used in the preparation of G4C{Me21} via reacting with tetra-p-sulfocalix[4]arene (C) and guanidine hydrochloride (GCl). It may be used in the preparation of host-guest complex G4C{Me21} by reacting with crystalline guanidinium-sulfonate-calixarene (G4C). This complex on UV irradiation afforded 1,3-dimethylcyclobutadiene (Me2CBD).
General Description4,6-Dimethyl-α-pyrone was immobilized in a guanidinium-sulfonate-calixarene (G4C) crystalline network, which upon exposure to ultraviolet irradiation, transforms the entrapped 4,6-dimethyl-α-pyrone into a 4,6-dimethyl-β-lactone. Thin solid films layers of 4,6-dimethyl-α-pyrone on UV irradiation at -190°C were investigated.
Upstream & downstream products
Upstream raw materials
Related reactions
1 records
Compound notes
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