(+)-Estrone 3-methyl ether

HCID 92895CAS 1091-94-7

Substructure search Find similar structures

Basic information

Standard SMILES: COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: BCWWDWHFBMPLFQ-VXNCWWDNSA-N
Molecular formula: C19H24O2
Average molar mass: 284.4 g/mol
Monoisotopic mass: 284.17763001

Overview

RN given refers to cpd with unspecified isomeric designation; structure

Names & identifiers

Preferred name: (+)-Estrone 3-methyl ether
IUPAC: (8R,9S,13S,14S)-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
English name: Estrone 3-methyl ether
Molecular formula: C19H24O2
Molecular weight: 284.39

Names & synonyms

Estrone 3-methyl ether1624-62-0Oestrone methyl ether(+)-ESTRONE 3-METHYL ETHER4SMZ4A51IJNSC-88911DTXSID40167368RefChem:591280DTXCID5089859216-613-3Estrone methyl ether3-o-methyl estrone

Show more names

3-methyl etherEINECS 216-613-33-O-METHYLESTRONEEstrone Impurity 6Estrone Impurity 21Oestron Methyl etherDinoregin Impurity 3

Estra-1,3,5(10)-trien-17-one, 3-methoxy-3-Methoxyestrone3-Methoxyestra-1,3,5(10)-trien-17-oneNSC 88911DL-Estrone methyl ether(+/-)-O-MethylestroneEstrone methyl ether, DL-MFCD00046228

Database identifiers

CAS: 1091-94-7、1624-62-0
PubChem CID: 92895
DTXSID: DTXSID40167368
ChEMBL: CHEMBL1409077
UNII: 4SMZ4A51IJ、59359RSB8X
EC Number: 216-613-3
Nikkaji: J22.730G

Properties

Computed structural properties

XLogP: 3.5
Topological polar surface area: 26.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 1
Heavy atoms: 21
Formal charge: 0
Complexity: 431

Experimental & physicochemical properties

Endocrine DisruptorsPotential endocrine disrupting compound

Physicochemical properties

Melting point: 170 to · 170.0 to 174.0 °C
Boiling point: 427.4 · 427.4±45.0 °C(Predicted)
Density: 1.103 · 1.103±0.06 g/cm3(Predicted)
vapor pressure: 0 Pa · 0Pa at 25℃
storage temp.: Refrigerator
solubility: Acetonitrile (Slightly), Chloroform (Sparingly), Ethyl Acetate (Slightly)
form: Solid
color: White to Dark Brown
biological source: synthetic (organic)
Water Solubility: 1.8 mg/L · 1.8mg/L at 20℃
λmax: 279 nm · 279nm(MeOH-CH2Cl2)(lit.)
InChI: 1S/C19H24O2/c1-19-10-9-15-14-6-4-13(21-2)11-12(14)3-5-16(15)17(19)7-8-18(19)20/h4,6,11,15-17H,3,5,7-10H2,1-2H3/t15-,16-,17+,19+/m1/s1
InChIKey: BCWWDWHFBMPLFQ-VXNCWWDNSA-N
SMILES: COc1ccc2C3CCC4(C)C(CCC4=O)C3CCc2c1
LogP: 4.58 at · 4.58 at 25℃
CAS DataBase Reference: 1624 · 1624-62-0(CAS DataBase Reference)
FDA UNII: 4 SMZ4A51IJ · 4SMZ4A51IJ
NIST Chemistry Reference: -1 · Estra-1,3,5(10)-trien-17-one, 3-methoxy-(1624-62-0)
UNSPSC Code: 51111800 · 51111800
NACRES: 77 · NA.77
Symbol(GHS): 7 · GHS07,GHS08
Signal word: Warning
Hazard statements: 302 · H302+H312+H332-H351
Precautionary statements: 201 · P201-P280-P301+P312+P330-P302+P352+P312-P304+P340+P312-P308+P313
PPE: 3 · Eyeshields, Gloves, type P3 (EN 143) respirator cartridges
Hazard Codes: Xn
Risk Statements: 20 · 20/21/22-40
Safety Statements: 22 · 22-36
WGK Germany: 3 · 3
RTECS: 7775000 · KG7775000
HazardClass: IRRITANT
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 4 DermalAcute · Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralCarc. 2
REACH Registrations: Active

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (93.2%): Harmful if swallowed [Warning Acute toxicity, oral]

P203, P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P318, P321, P330, P362+P364, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 44 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory InformationStatus: Active Update: 17-11-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/12646

Hazard Classes and CategoriesAcute Tox. 4 (93.2%)

Safety data

PPE: Eyeshields, Gloves, type P3 (EN 143) respirator cartridges
wgk: 3
rtecs: KG7775000
risk_code: 20/21/22-40
Signal word: Warning
Symbol(GHS): GHS07,GHS08
hazard_code: Xn
safety_code: 22-36
hazard_class: IRRITANT
Storage Class: 11 - Combustible Solids
Hazard statements: H302+H312+H332-H351
REACH Registrations: Active
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralCarc. 2
Precautionary statements: P201-P280-P301+P312+P330-P302+P352+P312-P304+P340+P312-P308+P313