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34184 molecular structure
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1-(naphthalen-2-yl)ethan-1-one

ChemBase ID: 93011
Molecular Formular: C12H10O
Molecular Mass: 170.2072
Monoisotopic Mass: 170.07316494
SMILES and InChIs

SMILES:
O=C(c1cc2c(cc1)cccc2)C
Canonical SMILES:
CC(=O)c1ccc2c(c1)cccc2
InChI:
InChI=1S/C12H10O/c1-9(13)11-7-6-10-4-2-3-5-12(10)8-11/h2-8H,1H3
InChIKey:
XSAYZAUNJMRRIR-UHFFFAOYSA-N

Cite this record

CBID:93011 http://www.chembase.cn/molecule-93011.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(naphthalen-2-yl)ethan-1-one
IUPAC Traditional name
2-acetonaphthone
Synonyms
2-Acetylnaphthalene
(Naphth-2-yl)ethan-1-one
2'-Acetonaphthone
2′-Acetonaphthone
2-Acetonaphthone
Methyl 2-naphthyl ketone
Methyl β-naphthyl ketone
2-Acetonaphthone
METHYL β-NAPHTHYL KETONE
1-(naphthalen-2-yl)ethanone
2-Acetylnaphthalene
2'-Acetonaphthone
2-Acetylnaphthalene
2-acetonaphthone
2-乙酰萘
2-萘乙酮
2′-萘乙酮
甲基-2-萘基甲酮
甲基β-萘酮
2-萘乙酮
2-乙酰基萘
CAS Number
34184
93-08-3
EC Number
202-216-2
MDL Number
MFCD00004108
Beilstein Number
774965
PubChem SID
162079709
24885527
24848183
24901289
PubChem CID
7122
FEMA ID
2723
Council of Europe Number
147
Flavis Number
7.013

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.023987  H Acceptors
H Donor LogD (pH = 5.5) 2.52037 
LogD (pH = 7.4) 2.52037  Log P 2.52037 
Molar Refractivity 52.911 cm3 Polarizability 21.679663 Å3
Polar Surface Area 17.07 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Melting Point
52-56 °C expand Show data source
52-56 °C(lit.) expand Show data source
52-56°C expand Show data source
52-56°C expand Show data source
Boiling Point
300-301 °C(lit.) expand Show data source
300-301°C expand Show data source
301-303°C expand Show data source
Flash Point
168 °C expand Show data source
168°C expand Show data source
168°C(334°F) expand Show data source
334.4 °F expand Show data source
Organoleptic
berry; blossom; coconut; grape; orange; fruity; floral; strawberry; sweet; vanilla expand Show data source
Storage Warning
Harmful/Irritant expand Show data source
RTECS
AL2988000 expand Show data source
European Hazard Symbols
Nature polluting Nature polluting (N) expand Show data source
Irritant Irritant (Xi) expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
UN3077 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
2 expand Show data source
Hazard Class
9 expand Show data source
Packing Group
III expand Show data source
Risk Statements
22-36/37/38 expand Show data source
36/37/38-51/53 expand Show data source
R:36/37/38 expand Show data source
Safety Statements
22-24/25 expand Show data source
26-37-57 expand Show data source
S:20-25-26-37/39 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS09 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H315-H319-H335 expand Show data source
H302-H315-H319-H335-H411-H401 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Regulation Compliance
FCC expand Show data source
FDA 21 CFR (172.515) expand Show data source
Allergens
no known allergens expand Show data source
Purity
≥99% expand Show data source
≥99.0% (GC) expand Show data source
98% expand Show data source
99% expand Show data source
Grade
Kosher expand Show data source
puriss. expand Show data source
Certificate of Analysis
Download expand Show data source
Impurities
≤1% methyl-1-naphthylketone expand Show data source
Linear Formula
C10H7COCH3 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05201522 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - W272302 external link
Biochem/physiol Actions
Odor at 1.0%
Taste at 10 ppm
Packaging
1 kg in poly bottle
1 sample in glass bottle
100 g in poly bottle
5 kg in fiber drum
Sigma Aldrich - 134775 external link
Packaging
100 g in poly bottle
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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