Grundinformationen
- Standard-SMILES
CC(C=O)Cc1ccc2c(c1)OCO2- InChIKey
BOPPSUHPZARXTH-UHFFFAOYSA-N- Summenformel
- C11H12O3
- Durchschnittliche Molmasse
- 192,21 g/mol
- Monoisotopische Masse
- 192,07864424
Überblick
a widely used fragrance ingredient; structure in first source
Namen und Bezeichner
- Bevorzugter Name
- 3-(3,4-Methylenedioxyphenyl)-2-methylpropanal
- IUPAC
- 3-(1,3-benzodioxol-5-yl)-2-methylpropanal
- Lokaler Name
- α-Methyl-1,3-benzodioxol-5-propionaldehyd
- Englischer Name
- 2-Methyl-3-(3,4-methylenedioxyphenyl)propanal
- Summenformel
- C11H12O3
- Molmasse
- 192.21
Namen und Synonyme
Weitere Namen anzeigen
Datenbank-Bezeichner
- CAS
1205-17-0- PubChem CID
- 64805
- DTXSID
DTXSID7043908- ChEMBL
CHEMBL3183457- UNII
- L65EG8H6PA
- EC Number
- 214-881-6
- Nikkaji
- J217.049C
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 2,2
- Polarare Oberfläche (TPSA)
- 35,5 Ų
- H-Brücken-Donoren
- 0
- H-Brücken-Akzeptoren
- 3
- Frei drehbare Bindungen
- 3
- Schwere Atome
- 14
- Formalladung
- 0
- Komplexität
- 205
Experimentelle und physikochemische Eigenschaften
Fragrances
Fragrance substance (alpha-Methyl-1,3-benzodioxole-5-propionaldehyde (MMDHCA)) -> IFRA amendment 49
Fragrance Ingredient (alpha-Methyl-1,3-benzodioxole-5-propionaldehyde) -> IFRA transparency List
Solubility
Insoluble
soluble (in ethanol)
Physical Description
Liquid; CBI
Pale yellow to yellow clear oily liquid / Floral, fresh, melon, ozone, marine aroma
Physikochemische Eigenschaften
- Siedepunkt
- 282 °C · 282 °C(lit.)
- Dichte
- 1.162 g/mL · 1.162 g/mL at 25 °C(lit.)
- Dampfdruck
- 0.092 Pa · 0.092Pa at 23℃
- Brechungsindex
- 20 · n20/D 1.5335(lit.)
- FEMA
- 4599 · 4599 | 3-(3,4-METHYLENEDIOXYPHENYL)-2-METHYLPROPANAL
- Flammpunkt
- 230 °F · >230 °F
- storage temp.
- 2 · under inert gas (nitrogen or Argon) at 2-8°C
- Löslichkeit
- soluble in Chloroform, Ethyl Acetate
- Aggregatzustand
- clear liquid
- Farbe
- Light orange to Yellow to Green
- Geruch (Odor)
- 100 % · at 100.00 %. watery fresh green ozone cyclamen hay
- Geruchsart
- floral
- Wasserlöslichkeit
- 934 mg/L · 934mg/L at 20℃
- JECFA Number
- 2212 · 2212
- Kosmetik-Inhaltsstoffe Funktionen
- SKIN CONDITIONING - MISCELLANEOUSPERFUMINGFRAGRANCE
- InChIKey
- BOPPSUHPZARXTH-UHFFFAOYSA-N
- LogP
- 2.4 at · 2.4 at 25℃
- CAS Datenbank
- 1205 · 1205-17-0(CAS DataBase Reference)
- NIST chemische Informationen
- 1 · 1,3-Benzodioxole-5-propanal, «alpha»-methyl-(1205-17-0)
- EPA chemische Informationen
- 1 · 1,3-Benzodioxole-5-propanal, .alpha.-methyl- (1205-17-0)
Sicherheit und Regulatorisches
GHS-Klassifizierung
GHS Classification
Warning
H317: May cause an allergic skin reaction [Warning Sensitization, Skin]
P261, P272, P280, P302+P352, P321, P333+P317, P362+P364, and P501 (click each P-code to see the statement)
Warning
H317 (42.3%): May cause an allergic skin reaction [Warning Sensitization, Skin]
P261, P272, P273, P280, P302+P352, P321, P333+P317, P362+P364, P391, and P501 (click each P-code to see the statement)
Gefahrenhinweise
Regulatory Information
Chemical: 1,3-Benzodioxole-5-propanal, .alpha.-methyl-
1,3-Benzodioxole-5-propanal, .alpha.-methyl- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 1,3-Benzodioxole-5-propanal, .alpha.-methyl- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)
Status: Active Update: 09-05-2023 https://echa.europa.eu/registration-dossier/-/registered-dossier/20444
Helional: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and Categories
Skin Sens. 1 (42.3%)
Skin sensitization - Category 1B
Skin Sens. 1B
Sicherheitsdaten
- wgk
- 2
- tsca
- TSCA listed
- hs_code
- 29124990
- RTECS-Nr.
- DF4922185
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 26-36
Chemie und Industrie
Verwendung und Herstellung
IFRA Fragrance Standards
alpha-Methyl-1,3-benzodioxole-5-propionaldehyde (MMDHCA)
1,3-Benzodioxole-5-propanal, α-methyl-; 3-(1,3-Benzodioxol-5-yl)-2-methylpropanal; 2-Methyl-3-(3,4-methylenedioxyphenyl)- propionaldehyde; 2-Methyl-3-(3,4-methylenedioxyphenyl)propanal; α-Methyl-3,4-(methylenedioxy)-hydrocinnamaldehyde; α-Methyl-1,3-benzodioxole-5-propanal; α-Methyl-1,3-benzodioxole-5-propionaldehyde; 3-(3,4-Methylenedioxyphenyl)-2-methylpropanal; α-Methyl-3,4-methylene-dioxyhydrocinnamic aldehyde; Heliofolal (commercial name); Heliogan (commercial name); Helional (commercial name); Tropional (commercial name)
IFRA_STD_059.pdf
49
IFRA 51st Amendment - Guidance for the use of IFRA Standards
Restriction: This material should be used only in the limited quantity as stated in the Standard
Use Classification
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
General Manufacturing Information
Soap, Cleaning Compound, and Toilet Preparation Manufacturing
1,3-Benzodioxole-5-propanal, .alpha.-methyl-: ACTIVE
Restriction Limits in the Finished Product (%)
0.12 [Products applied to the lips]
0.25 [Products applied to the axillae]
0.039 [Products applied to the face/body using fingertips]
2.6 [Products related to fine fragrances]
0.39 [Products applied to the body using the hands (palms), primarily leave-on (Body lotion)]
0.077 [Products applied to the face using the hands (palms), primarily leave-on (Face moisturizer)]
Anwendungen
Verwenden2-Methyl-3-(3,4-methylenedioxyphenyl)-propanal is an aromatic aldehyde that was used in the investigation of human olfactory receptor 17-40 as an active part of a nanobiosensor.
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