1,3-Benzodioxole-5-propanol, alpha-methyl-, 5-acetate
Basic information
- CAS
68844-96-2- Standard SMILES
CC(=O)OC(C)CCc1ccc2c(c1)OCO2- InChIKey
WPDTWMWIRBCOSB-UHFFFAOYSA-N- Molecular formula
- C13H16O4
- Average molar mass
- 236.26 g/mol
- Monoisotopic mass
- 236.10485899
Names & identifiers
- Preferred name
- 1,3-Benzodioxole-5-propanol, alpha-methyl-, 5-acetate
- IUPAC
- 4-(1,3-benzodioxol-5-yl)butan-2-yl acetate
- English name
- 3-(1,3-benzodioxol-5-yl)-1-methylpropyl acetate
- Molecular formula
- C13H16O4
- Molecular weight
- 236.26374
Names & synonyms
EINECS 272-444-5DTXSID70867723alpha-Methyl-1,3-benzodioxole-5-propanol, acetate1,3-Benzodioxole-5-propanol, alpha-methyl-, acetateNSC 4053871,3-Benzodioxole-5-propanol, .alpha.-methyl-, acetate1,3-Benzodioxole-5-propanol, alpha-methyl-, 5-acetate1,3-Benzodioxole-5-propanol, .alpha.-methyl-, 5-acetateRefChem:413853DTXCID1081588968844-96-2NSC405387
Show more names
3-(1,3-benzodioxol-5-yl)-1-methylpropyl acetate1, 3-Benzodioxole-5-propanol, .alpha.-methyl-, acetateAcetic acid [3-(1,3-benzodioxol-5-yl)-1-methylpropyl] ester
.alpha.-Methyl-1, acetate4-(2H-1,3-benzodioxol-5-yl)butan-2-yl acetate1, .alpha.-methyl-, acetateSCHEMBL9958679WPDTWMWIRBCOSB-UHFFFAOYSA-NNSC-405387NS00061428
Database identifiers
- CAS
68844-96-2- PubChem CID
- 101140
- DTXSID
DTXSID70867723- EC Number
- 272-444-5
- Nikkaji
- J332.639J
Properties
Computed structural properties
- XLogP
- 2.8
- Topological polar surface area
- 44.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 5
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 266
Experimental & physicochemical properties
FragrancesFragrance Ingredient (1,3-Benzodioxole-5-propanol, alpha-methyl-, 5-acetate) -> IFRA transparency List
Endocrine DisruptorsPotential endocrine disrupting compound
Physicochemical properties
- LogP
- 3.048 · 3.048 (est)
- EPA Substance Registry System
- 1 · 1,3-Benzodioxole-5-propanol, .alpha.-methyl-, acetate (68844-96-2)
- 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.
Hazard information
Regulatory InformationChemical: 1,3-Benzodioxole-5-propanol, .alpha.-methyl-, acetate
Safety data
- tsca
- TSCA listed
Chemistry & industry
Uses & manufacturing
Use ClassificationFragrance Ingredients
General Manufacturing Information1,3-Benzodioxole-5-propanol, .alpha.-methyl-, 5-acetate: ACTIVE
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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