4-Isopropyl-5,5-dimethyl-1,3-dioxane
Basic information
- CAS
3583-00-4- Standard SMILES
CC(C)C1OCOCC1(C)C- InChIKey
KBYHWUXTLMRZHL-UHFFFAOYSA-N- Molecular formula
- C9H18O2
- Average molar mass
- 158.24 g/mol
- Monoisotopic mass
- 158.13067981
Names & identifiers
- Preferred name
- 4-Isopropyl-5,5-dimethyl-1,3-dioxane
- IUPAC
- 5,5-dimethyl-4-propan-2-yl-1,3-dioxane
- English name
- 4-isopropyl-5,5-dimethyl-1,3-dioxane
- Molecular formula
- C9H18O2
- Molecular weight
- 158.24
Names & synonyms
4-Isopropyl-5,5-dimethyl-1,3-dioxane3583-00-41,3-Dioxane, 5,5-dimethyl-4-(1-methylethyl)-TI8LRS7LDSNSC-48577m-Dioxane, 4-isopropyl-5,5-dimethyl-UNII-TI8LRS7LDSEINECS 222-709-6NSC 48577AI3-32376DTXSID60520355,5-DIMETHYL-4-(1-METHYLETHYL)-1,3-DIOXANE
Show more names
4-Isopropyl-5,5-dimethyl-1,3-dioxan
RefChem:99500DTXCID1030602222-709-65,5-dimethyl-4-propan-2-yl-1,3-dioxaneherbal dioxane5,5-dimethyl-4-(propan-2-yl)-1,3-dioxaneNSC485774-Isopropyl-5,3-dioxane
Database identifiers
- CAS
3583-00-4- PubChem CID
- 96021
- DTXSID
DTXSID6052035- UNII
- TI8LRS7LDS
- EC Number
- 222-709-6
- Nikkaji
- J216.218K
Properties
Computed structural properties
- XLogP
- 2.4
- Topological polar surface area
- 18.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 130
Physicochemical properties
- Boiling point
- 170 · 170.0±8.0 °C(Predicted)
- Density
- 0.883 · 0.883±0.06 g/cm3(Predicted)
- Odor
- 100 % · at 100.00 %. fresh green herbal camphor woody
- Odor Type
- herbal
- Cosmetics Ingredients Functions
- PERFUMING
- LogP
- 2.064 · 2.064 (est)
- FDA UNII
- 8 LRS7LDS · TI8LRS7LDS
- EPA Substance Registry System
- 1 · 1,3-Dioxane, 5,5-dimethyl-4-(1-methylethyl)- (3583-00-4)
- Symbol(GHS)
- 2 · GHS02
- Signal word
- Warning
- Hazard statements
- 226 · H226
- TSCA
- TSCA listed
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
Warning
H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]
P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403+P235, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 235 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory Information
Chemical: 1,3-Dioxane, 5,5-dimethyl-4-(1-methylethyl)-
1,3-Dioxane, 5,5-dimethyl-4-(1-methylethyl)-: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - 1,3-Dioxane, 5,5-dimethyl-4-(1-methylethyl)-: Environment tier I assessment
Hazard Classes and CategoriesFlam. Liq. 3 (100%)
Safety data
- tsca
- TSCA listed
- Signal word
- Warning
- Symbol(GHS)
- GHS02
- Hazard statements
- H226
Chemistry & industry
Uses & manufacturing
General Manufacturing Information1,3-Dioxane, 5,5-dimethyl-4-(1-methylethyl)-: ACTIVE
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Related reactions
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Compound notes
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