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4133-34-0 molecular structure
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7-methoxy-1,2,3,4-tetrahydronaphthalen-2-one

ChemBase ID: 67426
Molecular Formular: C11H12O2
Molecular Mass: 176.21178
Monoisotopic Mass: 176.08372962
SMILES and InChIs

SMILES:
C1C(=O)CCc2ccc(cc12)OC
Canonical SMILES:
COc1ccc2c(c1)CC(=O)CC2
InChI:
InChI=1S/C11H12O2/c1-13-11-5-3-8-2-4-10(12)6-9(8)7-11/h3,5,7H,2,4,6H2,1H3
InChIKey:
XEAPZXNZOJGVCZ-UHFFFAOYSA-N

Cite this record

CBID:67426 http://www.chembase.cn/molecule-67426.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
7-methoxy-1,2,3,4-tetrahydronaphthalen-2-one
IUPAC Traditional name
7-methoxy-3,4-dihydro-1H-naphthalen-2-one
Synonyms
7-Methoxy-3,4-dihydronaphthalen-2-one
7-methoxy-1,2,3,4-tetrahydronaphthalen-2-one
7-METHOXY-2-TETRALONE
7-Methoxy-2-tetralone
7-Methoxy-2-tetralone
7-Methoxy-2-oxo-1,2,3,4-tetrahydronaphthalene
3,4-Dihydro-7-methoxynaphthalen-2(1H)-one 97%
7-甲氧基-2-四氢萘酮
7-甲氧基-2-萘满酮
CAS Number
4133-34-0
EC Number
223-954-1
MDL Number
MFCD00001730
Beilstein Number
1953198
PubChem SID
24850062
162033161
PubChem CID
77785

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.153904  H Acceptors
H Donor LogD (pH = 5.5) 2.0886111 
LogD (pH = 7.4) 2.0886111  Log P 2.0886111 
Molar Refractivity 50.6448 cm3 Polarizability 19.547798 Å3
Polar Surface Area 26.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
124-126 °C/1.5 mmHg(lit.) expand Show data source
124-126°C/1.5mm expand Show data source
124-126°C/1.5mm expand Show data source
Flash Point
>110°C expand Show data source
>110°C(230°F) expand Show data source
>113 °C expand Show data source
>235.4 °F expand Show data source
Density
1.13 expand Show data source
1.13 g/mL at 25 °C(lit.) expand Show data source
1.130 expand Show data source
Refractive Index
1.5595 expand Show data source
n20/D 1.566(lit.) expand Show data source
Hydrophobicity(logP)
1.514 expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant/Keep Cold expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
Personal Protective Equipment
Eyeshields, Gloves expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
95% expand Show data source
95+% expand Show data source
97% expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C11H12O2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 164186 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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