1-(naphthalen-2-yl)ethan-1-one

• ChemBase ID: 93011
• Molecular Formular: C12H10O
• Molecular Mass: 170.2072
• Monoisotopic Mass: 170.07316494
• 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

NAMES AND DATABASE IDS

Names

• 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

Database IDs

• CAS Number: 93-08-3; 34184
• EC Number: 202-216-2
• MDL Number: MFCD00004108
• Beilstein Number: 774965
• PubChem SID: 24885527; 24848183; 162079709; 24901289
• PubChem CID: 7122
• FEMA ID: 2723
• Council of Europe Number: 147
• Flavis Number: 7.013

CALCULATED PROPERTIES

• Acid pKa: 16.023987
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.52037
• LogD (pH = 7.4): 2.52037
• Log P: 2.52037
• Molar Refractivity: 52.911 cm^3
• Polarizability: 21.679663 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 52-56 °C; 52-56 °C(lit.); 52-56°C; 52-56°C
• Boiling Point: 300-301 °C(lit.); 300-301°C; 301-303°C
• Flash Point: 168 °C; 168°C; 168°C(334°F); 334.4 °F
• Organoleptic: berry; blossom; coconut; grape; orange; fruity; floral; strawberry; sweet; vanilla

Safety Information

• Storage Warning: Harmful/Irritant
• RTECS: AL2988000
• European Hazard Symbols: Nature polluting (N); Irritant (Xi); Harmful (Xn)
• UN Number: UN3077
• German water hazard class: 2
• Hazard Class: 9
• Packing Group: III
• Risk Statements: 22-36/37/38; 36/37/38-51/53; R:36/37/38
• Safety Statements: 22-24/25; 26-37-57; S:20-25-26-37/39
• TSCA Listed: 是
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335; H302-H315-H319-H335-H411-H401
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Regulation Compliance: FCC; FDA 21 CFR (172.515)

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥99%; ≥99.0% (GC); 98%; 99%
• Grade: Kosher; puriss.
• Impurities: ≤1% methyl-1-naphthylketone
• Linear Formula: C10H7COCH3

DETAILS

MP Biomedicals - 05201522

MP Biomedicals Rare Chemical collection

Sigma Aldrich - W272302

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

Packaging
100 g in poly bottle
5 g in glass bottle