1,3-Dioxane, 2-butyl-4,4,6-trimethyl-
Basic information
- CAS
54546-26-8- Standard SMILES
CCCCC1OC(C)CC(C)(C)O1- InChIKey
QUBNQDBPPTZYJL-UHFFFAOYSA-N- Molecular formula
- C11H22O2
- Average molar mass
- 186.29 g/mol
- Monoisotopic mass
- 186.16197994
Names & identifiers
- Preferred name
- 1,3-Dioxane, 2-butyl-4,4,6-trimethyl-
- IUPAC
- 2-butyl-4,4,6-trimethyl-1,3-dioxane
- English name
- 2-Butyl-4,4,6-trimethyl-1,3-dioxane
- Molecular formula
- C11H22O2
- Molecular weight
- 186.29
Names & synonyms
2-Butyl-4,4,6-trimethyl-1,3-dioxane1,3-Dioxane, 2-butyl-4,4,6-trimethyl-EINECS 259-210-8DTXSID0052205RefChem:72772DTXCID2030776259-210-854546-26-8SCHEMBL248049QUBNQDBPPTZYJL-UHFFFAOYSA-NAKOS006274427DB-217108
Show more names
HERBOXANEHerboxane 56983532-butyl-4,4,6-trimethyl-3-dioxane2-Butyl-4,4,6-trimethyl-1,3-dioxan3-Dioxane,2-butyl-4,4,6-trimethyl-13-DIOXANE, 2-BUTYL-4,4,6-TRIMETHYL-1,97+%
NS00013326
Database identifiers
- CAS
54546-26-8- PubChem CID
- 94569
- DTXSID
DTXSID0052205- EC Number
- 259-210-8
- Nikkaji
- J266.909I
Properties
Computed structural properties
- XLogP
- 3.1
- Topological polar surface area
- 18.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 3
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 154
Experimental & physicochemical properties
FragrancesFragrance Ingredient (2-Butyl-4,4,6-trimethyl-1,3-dioxane) -> IFRA transparency List
Physicochemical properties
- Boiling point
- 260.8 °C · 260.8°C (rough estimate)
- Density
- 0.939 · 0.9390 (rough estimate)
- vapor pressure
- 98 Pa · 98Pa at 25℃
- refractive index
- 1.426 · 1.4260 (estimate)
- Odor
- 100 % · at 100.00 %. herbal spice chamomile green basil
- Odor Type
- herbal
- Water Solubility
- 656 μg/L · 656μg/L at 20℃
- Cosmetics Ingredients Functions
- PERFUMING
- LogP
- 3.94 · 3.94
- EPA Substance Registry System
- 1 · 1,3-Dioxane, 2-butyl-4,4,6-trimethyl- (54546-26-8)
- Hazard statements
- 412 · H412
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 14.4% (236 of 1638) of reports.
H412 (85.5%): Harmful to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
P273, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 1638 reports by companies from 4 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory Information
Chemical: 1,3-Dioxane, 2-butyl-4,4,6-trimethyl-
REACH registered substance: 2-butyl-4,4,6-trimethyl-1,3-dioxane (EC: 259-210-8)
1,3-Dioxane, 2-butyl-4,4,6-trimethyl-: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesAquatic Chronic 3 (85.5%)
Safety data
- tsca
- TSCA listed
- Hazard statements
- H412
- REACH Registrations
- Active
- Precautionary statements
- P273-P501
Chemistry & industry
Uses & manufacturing
Use ClassificationFragrance Ingredients
General Manufacturing Information1,3-Dioxane, 2-butyl-4,4,6-trimethyl-: ACTIVE
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Related reactions
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Compound notes
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