13-Ethyl-3-methoxy-8,14-secogona-1,3,5(10)-9-tetraene-14,17-dion
Basic information
- CAS
850-92-0- Standard SMILES
CCC1(CC=C2CCCc3cc(OC)ccc32)C(=O)CCC1=O- InChIKey
OMXFYKCGCDGYNC-UHFFFAOYSA-N- Molecular formula
- C20H24O3
- Average molar mass
- 312.4 g/mol
- Monoisotopic mass
- 312.17254462
Names & identifiers
- Preferred name
- 13-Ethyl-3-methoxy-8,14-secogona-1,3,5(10)-9-tetraene-14,17-dion
- IUPAC
- 2-ethyl-2-[2-(6-methoxy-3,4-dihydro-2H-naphthalen-1-ylidene)ethyl]cyclopentane-1,3-dione
- English name
- 2-[2-(3,4-dihydro-6-methoxy-1(2H)-naphthylidene)ethyl]-2-ethylcyclopentane-1,3-dione
- Molecular formula
- C20H24O3
- Molecular weight
- 312.4
Names & synonyms
850-92-0RefChem:23650013-Ethyl-3-methoxy-8,14-secogona-1,3,5(10)-9-tetraene-14,17-dion2-(2-(3,4-Dihydro-6-methoxy-1(2H)-naphthylidene)ethyl)-2-ethylcyclopentane-1,3-dione2-ethyl-2-[2-(6-methoxy-3,4-dihydro-2H-naphthalen-1-ylidene)ethyl]cyclopentane-1,3-dione2-ethyl-2-[(2E)-2-(6-methoxy-3,4-dihydro-2H-naphthalen-1-ylidene)ethyl]cyclopentane-1,3-dioneSCHEMBL373130OMXFYKCGCDGYNC-UHFFFAOYSA-NDTXSID8010203102-ethyl-2-[2-(6-methoxy-3,4-dihydronaphthalen-1(2h)-ylidene)ethyl]cyclopentane-1,3-dione(E)-2-Ethyl-2-(2-(6-Methoxy-3,4-Dihydronaphthalen-1(2H)-Ylidene)Ethyl)Cyclopentane-1,3-DioneLevonorgestrel Impurity 2
Show more names
3-methoxy-13-ethyl-8,14-seco-1,3,5(10),9(11)-estratetraen-14,17-dione2-[2-(3,4-dihydro-6-methoxy-1(2H)-naphthylidene)ethyl]-2-ethylcyclopentane-1,3-dione2-[2-(3,4-dihydro-6-methoxy-1(2H)-naphthalenylidene)ethyl]-2-ethyl-1,3-cyclopentanedione2-[2-(3,4-Dihydro-6-methoxynaphthalen-1(2H)-ylidene)ethyl]-2-ethyl-1,3-cyclopentanedione1,3-Cyclopentanedione, 2-[2-(3,4-dihydro-6-methoxy-1(2H)-naphthalenylidene)ethyl]-2-ethyl-2-ethyl-2-[(2Z)-2-(6-methoxy-3,4-dihydro-2H-naphthalen-1-ylidene)ethyl]cyclopentane-1,3-dione
Database identifiers
- CAS
850-92-0- PubChem CID
- 70062
- DTXSID
DTXSID801020310- EC Number
- 212-705-2
Properties
Computed structural properties
- XLogP
- 3.4
- Topological polar surface area
- 43.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 489
Experimental & physicochemical properties
Endocrine DisruptorsPotential endocrine disrupting compound
Physicochemical properties
- Melting point
- 58 · 58-60 °C
- Boiling point
- 484.3 · 484.3±45.0 °C(Predicted)
- Density
- 1.151 · 1.151±0.06 g/cm3(Predicted)
- PH
- 6.04 at · 6.04 at 23.1℃ and 10g/L
- LogP
- 4.3 at · 4.3 at 30℃
- Symbol(GHS)
- 7 · GHS07,GHS09
- Signal word
- Warning
- Hazard statements
- 411 · H411-H317-H401
- Precautionary statements
- 261 · P261-P272-P280-P302+P352-P333+P313-P321-P363-P501-P273-P501
- REACH Registrations
- Active
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
H317 (100%): 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)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Regulatory InformationREACH registered substance: 2-[2-(3,4-dihydro-6-methoxy-1(2H)-naphthylidene)ethyl]-2-ethylcyclopentane-1,3-dione (EC: 212-705-2)
Hazard Classes and CategoriesSkin Sens. 1B (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07,GHS09
- Hazard statements
- H411-H317-H401
- REACH Registrations
- Active
- Precautionary statements
- P261-P272-P280-P302+P352-P333+P313-P321-P363-P501-P273-P501
Suppliers
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Related reactions
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Compound notes
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