Basic information
- CAS
28281-49-4- Standard SMILES
CCC(=O)c1ccc2c(c1)OCO2- InChIKey
RVBJGSPBFIUTTR-UHFFFAOYSA-N- Molecular formula
- C10H10O3
- Average molar mass
- 178.18 g/mol
- Monoisotopic mass
- 178.06299418
Overview
3,4-Methylenedioxypropiophenone is a member of benzodioxoles.
Names & identifiers
- Preferred name
- 5-Propanoyl-1,3-benzodioxole
- IUPAC
- 1-(1,3-benzodioxol-5-yl)propan-1-one
- English name
- 3′,4′-(Methylenedioxy)propiophenone
- Molecular formula
- C10H10O3
- Molecular weight
- 178.18
Names & synonyms
28281-49-41-(benzo[d][1,3]dioxol-5-yl)propan-1-one1-(1,3-Benzodioxol-5-yl)-1-propanone3',4'-(Methylenedioxy)propiophenone1-(1,3-Benzodioxol-5-yl)propan-1-one3,4-Methylenedioxypropiophenone1-Propanone, 1-(1,3-benzodioxol-5-yl)-NSC 294845-Propanoyl-1,3-benzodioxole3,4-Methylenedioxyphenyl ethyl ketoneEINECS 248-937-679S7K6SNO8
Show more names
3,4-(METHYLENEDIOXY)PROPIOPHENONE5-PROPIONYL-1,3-BENZODIOXOLE1,3-BENZODIOXOLE-5-PROPANOYL3,4-5(Methylenedioxy)propiophenone1-(1,3-benzodioxol-5-yl)-1-propanon
Propiophenone, 3',4'-(methylenedioxy)-AI3-31258NSC-29484DTXSID00182532EC 248-937-61-(BENZ(D)(1,3)DIOXOL-5-YL)PROPAN-1-ONE1-(BENZO(D)(1,3)DIOXOL-5-YL)PROPAN-1-ONE1-(Benz[d][1,3]dioxol-5-yl)propan-1-one
Database identifiers
- CAS
28281-49-4
Properties
Computed structural properties
- XLogP
- 1.7
- Topological polar surface area
- 35.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 202
Experimental & physicochemical properties
Endocrine DisruptorsPotential endocrine disrupting compound
Physicochemical properties
- Melting point
- 34 · 34-36°C
- Boiling point
- 165 · 165-168°C 20mm
- Density
- 1 · 1,21 g/cm3
- Flash point
- 165 · 165-168°C/20mm
- solubility
- Chloroform (Slightly), Ethyl Acetate (Slightly), Methanol (Slightly)
- form
- Low-Melting Solid
- color
- Off-White to Light Brown
- BRN
- 165729 · 165729
- InChI
- InChI=1S/C10H10O3/c1-2-8(11)7-3-4-9-10(5-7)13-6-12-9/h3-5H,2,6H2,1H3
- InChIKey
- RVBJGSPBFIUTTR-UHFFFAOYSA-N
- SMILES
- C(C1=CC=C2OCOC2=C1)(=O)CC
- CAS DataBase Reference
- 28281 · 28281-49-4(CAS DataBase Reference)
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 2.6% (1 of 39) of reports.
Warning
H302 (97.4%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P273, P301+P317, P330, P391, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory InformationREACH registered substance: 1-(1,3-benzodioxol-5-yl)propan-1-one (EC: 248-937-6)
Hazard Classes and CategoriesAcute Tox. 4 (97.4%)
Safety data
- wgk
- WGK 3
- rtecs
- UC0440600
- risk_code
- 33-22
- Signal word
- Warning
- Symbol(GHS)
- GHS07,GHS09
- hazard_code
- Xn
- safety_code
- 26-37
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302-H315-H319-H335-H411
- REACH Registrations
- Active
- Hazard Classifications
- Acute Tox. 4 OralAquatic Chronic 2
- Precautionary statements
- P233-P260-P261-P264-P270-P271-P273-P280-P301+P312-P302+P352-P304-P304+P340-P305+P351+P338-P312-P321-P330-P332+P313-P337+P313-P340-P362-P391-P403-P403+P233-P405-P501
Chemistry & industry
Applications
Description3′,4′-(Methylenedioxy)propiophenone, also known as 3,4-(Methylenedioxy)phenyl-1-propanone (MDP1P), is a member of the benzodioxole family, which is a five-membered heterocyclic compound. This compound is a phenylpropanoid found in some plants of the genus Piper and is an isomer of 3,4-methylenedioxyphenyl-2-propanone (MDP2P).
UsesIntermediate in the production of Isosafrole and Ethylone.
Preparation methods
Preparation3′,4′-(Methylenedioxy)propiophenone is usually synthesized by oxidizing safrole or its isomer isosafrole using the Wacker process or peroxyacid oxidation.
Upstream & downstream products
Downstream products
Suppliers92 total
南京世洲生物科技有限公司025-85560043 15850508050 · [email protected]
Anhui Yiao New Material Technology Co., Ltd+86-18033737140 +86-17354101231 · [email protected]
南京予善化工有限公司025-025-85281586 +86-18105181009 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
江苏艾康生物医药研发有限公司025-58851090 19370895928 · [email protected]
Sichuan Biosynce Pharmatech Co., Ltd.
Related reactions
4 records
Compound notes
Loading…