Basic information
- Standard SMILES
COc1ccc2c(c1)CCCC2=O- InChIKey
MNALUTYMBUBKNX-UHFFFAOYSA-N- Molecular formula
- C11H12O2
- Average molar mass
- 176.21 g/mol
- Monoisotopic mass
- 176.08372962
Overview
6-Methoxy-1-tetralone is a member of tetralins.
Names & identifiers
- Preferred name
- 6-Methoxy-alpha-tetralone
- IUPAC
- 6-methoxy-3,4-dihydro-2H-naphthalen-1-one
- English name
- 6-methoxy-1-tetralone
- Molecular formula
- C11H12O2
- Molecular weight
- 176.21
Names & synonyms
6-Methoxy-1-tetralone1078-19-96-methoxy-3,4-dihydronaphthalen-1(2H)-one6-Methoxy-alpha-tetralone6-methoxy-3,4-dihydro-2H-naphthalen-1-one1(2H)-Naphthalenone, 3,4-dihydro-6-methoxy-6-Methoxy-3,4-dihydro-1(2H)-naphthalenone6-Methoxy-1,2,3,4-tetrahydronaphthalen-1-one6-Methoxy-.alpha.-tetralone3,4-Dihydro-6-methoxy-1(2H)-naphthalenoneDTXSID6057617EINECS 214-078-0
Show more names
6-Methoxy6-METHOXY TETRALONE6-Methoxy-1-tertralone
NSC 41700NSC-41700IA52U30635DTXCID70314066-Methoxy-1,2,3,4-tetrahydro-1-naphthalenoneEC 214-078-01-oxo-1,2,3,4-tetrahydro-6-methoxynaphthalene1,2,3,4-TETRAHYDRO-6-METHOXY-1-NAPHTHALENONE
Database identifiers
- CAS
1078-19-9- PubChem CID
- 14112
- DTXSID
DTXSID6057617- ChEMBL
CHEMBL1900603- ChEBI
CHEBI:194913- UNII
- IA52U30635
- EC Number
- 214-078-0
- Nikkaji
- J7.239G
Properties
Computed structural properties
- XLogP
- 2
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 200
Experimental & physicochemical properties
Chemical ClassesOther Classes -> Aromatic Ketones
Physical DescriptionSolid; [Merck Index] Light yellow crystalline powder; [Alfa Aesar MSDS]
Physicochemical properties
- Melting point
- 77 · 77-79 °C (lit.)
- Boiling point
- 171 °C/11 · 171 °C/11 mmHg (lit.)
- Density
- 1.0558 · 1.0558 (rough estimate)
- refractive index
- 1.525 · 1.5250 (estimate)
- Flash point
- 171 °C/11mm · 171°C/11mm
- storage temp.
- Sealed in dry,Room Temperature
- form
- Fine Crystalline Powder
- color
- Yellow to light brown
- PH
- 5.96 at · 5.96 at 23℃ and 10g/L
- Merck
- 14 · 14,6000
- BRN
- 972739 · 972739
- InChI
- 1S/C11H12O2/c1-13-9-5-6-10-8(7-9)3-2-4-11(10)12/h5-7H,2-4H2,1H3
- InChIKey
- MNALUTYMBUBKNX-UHFFFAOYSA-N
- SMILES
- COc1ccc2C(=O)CCCc2c1
- CAS DataBase Reference
- 1078 · 1078-19-9(CAS DataBase Reference)
- FDA UNII
- 52 U30635 · IA52U30635
- NIST Chemistry Reference
- 1 · 1(2H)-Naphthalenone, 3,4-dihydro-6-methoxy-(1078-19-9)
- EPA Substance Registry System
- 1 · 1(2H)-Naphthalenone, 3,4-dihydro-6-methoxy- (1078-19-9)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302
- Precautionary statements
- 261 · P261-P284-P301+P312+P330-P304+P340-P342+P311
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Gloves
- Hazard Codes
- Xn,Xi
- Risk Statements
- 22 · 22-36/37/38-20/21/22
- Safety Statements
- 24 · 24/25-36-26
- WGK Germany
- 3 · 3
- Hazard Note
- Irritant
- TSCA
- TSCA listed
- HS Code
- 29145000 · 29145000
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 4 OralAquatic · Acute Tox. 4 OralAquatic Chronic 3Skin Sens. 1B
- REACH Registrations
- Active
Safety & regulation
GHS classification
GHS Classification
Warning
H302 (100%): 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 56 reports by companies from 4 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory Information
Status: Active Update: 01-11-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/15925
1(2H)-Naphthalenone, 3,4-dihydro-6-methoxy-: Does not have an individual approval but may be used under an appropriate group standard
Hazards SummaryMay cause irritation; [Alfa Aesar MSDS]
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- tsca
- TSCA listed
- hs_code
- 29145000
- risk_code
- 22-36/37/38-20/21/22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn,Xi
- hazard_note
- Irritant
- safety_code
- 24/25-36-26
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302
- REACH Registrations
- Active
- Hazard Classifications
- Acute Tox. 4 OralAquatic Chronic 3Skin Sens. 1B
- Precautionary statements
- P261-P284-P301+P312+P330-P304+P340-P342+P311
Chemistry & industry
Uses & manufacturing
UsesUsed to make estrane derivatives and 19-norsteroids; [Merck Index]
General Manufacturing Information1(2H)-Naphthalenone, 3,4-dihydro-6-methoxy-: ACTIVE
Applications
Uses6-Methoxy-1-tetralone is a reagent useful in the synthesis of (2-(furanyl)vinyl)-1-tetralone chalcones which possesses anticancer agents and inducers of apoptosis.
Preparation methods
Preparation(1) Reacting anisole with an acylating agent in Lewis acid and a solvent at the temperature of-10-40 ℃ to generate an intermediate 1, wherein the molar ratio of the Lewis acid to the acylating agent to the anisole is 1-10: 1-10: 1, the Lewis acid is selected from one or more of concentrated sulfuric acid, phosphoric acid, polyphosphoric acid, zinc chloride, aluminum trichloride, superacid and heteropoly acid; (2) the intermediate 1 does not need to be separated, the temperature is raised to 70-120 ℃, and the intermediate 1 continues to react to generate 6-methoxy-1-tetralone; (3) cooling the reaction product, adding water to stop the reaction, extracting, purifying and desolventizing to obtain a crude product of the 6-methoxy-1-tetralone, and refining the crude product by a solvent to obtain a high-purity product.
Upstream & downstream products
Upstream raw materials
Downstream products
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Additional notes
DefinitionChEBI: 6-Methoxy-1-tetralone is a member of tetralins.
Related reactions
185 records
Linked notes
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