Basic information
- CAS
40527-42-2- Standard SMILES
CCOC(OCC)c1ccc2c(c1)OCO2- InChIKey
YDQLGNDCYHZHEE-UHFFFAOYSA-N- Molecular formula
- C12H16O4
- Average molar mass
- 224.25 g/mol
- Monoisotopic mass
- 224.10485899
Names & identifiers
- Preferred name
- 5-(Diethoxymethyl)-1,3-benzodioxole
- IUPAC
- 5-(diethoxymethyl)-1,3-benzodioxole
- English name
- Heliotropine diethyl acetal
- Molecular formula
- C12H16O4
- Molecular weight
- 224.25
Names & synonyms
40527-42-21,3-Benzodioxole, 5-(diethoxymethyl)-5-(diethoxymethyl)-1,3-benzodioxoleHeliotropin DEAPiperonal, diethyl acetal5-Diethoxymethyl-1,3-benzodioxoleEINECS 254-956-06QXA88ATN9NSC 20028BRN 0085612AI3-19955NSC-20028
Show more names
Nsc20028Heliotropine dierhylacetalHELOITROPIN DIETHYL ACETALHeliotropin diethyl acetalheliotropyl diethyl acetalHeliotropine diethyl acetal5-(diethoxymethyl)-3-benzodioxoleHELIOTROPINE DIETHYL ACETAL USP/EP/BP
DTXSID50682332-19-00-00143 (Beilstein Handbook Reference)TOLUENE, .ALPHA.,.ALPHA.-DIETHOXY-3,4-METHYLENEDIOXY-RefChem:531094DTXCID5039773TOLUENE, ALPHA,ALPHA-DIETHOXY-3,4-METHYLENEDIOXY-254-956-0Piperonal diethyl acetal
Database identifiers
- CAS
40527-42-2- PubChem CID
- 95136
- DTXSID
DTXSID5068233- UNII
- 6QXA88ATN9
- EC Number
- 254-956-0
- Nikkaji
- J50.700H
Properties
Computed structural properties
- XLogP
- 2.3
- Topological polar surface area
- 36.9 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 5
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 203
Experimental & physicochemical properties
FragrancesFragrance Ingredient (1,3-Benzodioxole, 5-(diethoxymethyl)-) -> IFRA transparency List
Physicochemical properties
- Boiling point
- 285.65 °C · 285.65°C (rough estimate)
- Density
- 1.0435 · 1.0435 (rough estimate)
- vapor pressure
- 0.243 · 0.243-9.17Pa at 20-60℃
- refractive index
- 1.456 · 1.4560 (estimate)
- form
- Liquid
- color
- Needlelike crystals, white or colorless
- Odor
- Virtually odorless, pronounced bitter taste.
- Odor Type
- floral
- LogP
- 2.14 at · 2.14 at 20℃ and pH7
- FDA UNII
- 6 QXA88ATN9 · 6QXA88ATN9
- EPA Substance Registry System
- 1 · 1,3-Benzodioxole, 5-(diethoxymethyl)- (40527-42-2)
- Symbol(GHS)
- 7 · GHS07
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 87% (80 of 92) of all reports.
Warning
H302 (13%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 92 reports by companies from 2 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory Information
Chemical: 1,3-Benzodioxole, 5-(diethoxymethyl)-
REACH registered substance: 5-diethoxymethyl-1,3-benzodioxole (EC: 254-956-0)
1,3-Benzodioxole, 5-(diethoxymethyl)-: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesAcute Tox. 4 (13%)
Safety data
- tsca
- TSCA listed
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302
- REACH Registrations
- Active
- Precautionary statements
- P264-P270-P301+P312-P330-P501
Chemistry & industry
Uses & manufacturing
Use ClassificationFragrance Ingredients
General Manufacturing Information1,3-Benzodioxole, 5-(diethoxymethyl)-: ACTIVE
Applications
UsesGlucose-penta-acetate is used as a bitter principle in food products, mainly spice blends, condiments, alcoholic beverages, etc. The concentration used is equivalent to about 100 to 1500 ppm in the finished consumer product.
Suppliers5 total
珠海奥博凯生物医药技术有限公司400-0628126 · [email protected]
中梦研（湖北）科技有限公司0717-6300888 18062399888 · [email protected]
杭州杰恒化工有限公司0571-87396432 · [email protected]
陕西缔都医药化工有限公司+86-29-81139210 +86-17392587031 · [email protected]
XIAMEN AMITY INDUSTRY AND TRADE CO., LTD.+8618950047208 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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