Acetophenone
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MedKoo CAT#: 558474

CAS#: 98-86-2

Description: Acetophenone is used for fragrance in soaps and perfumes, as a flavoring agent in foods, and as a solvent for plastics and resins. It is also a flavouring ingredient used in fruit flavours.


Chemical Structure

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Acetophenone
CAS# 98-86-2

Theoretical Analysis

MedKoo Cat#: 558474
Name: Acetophenone
CAS#: 98-86-2
Chemical Formula: C8H8O
Exact Mass: 120.06
Molecular Weight: 120.15
Elemental Analysis: C, 79.97; H, 6.71; O, 13.32

Price and Availability

Size Price Availability Quantity
250.0g USD 310.0 2 Weeks
1.0kg USD 670.0 2 Weeks
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Synonym: Acetophenone; Acetophenon; Acetylbenzene; Benzoyl methide; Benzoylmethide;

IUPAC/Chemical Name: Acetophenone

InChi Key: KWOLFJPFCHCOCG-UHFFFAOYSA-N

InChi Code: InChI=1S/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H3

SMILES Code: CC(C1=CC=CC=C1)=O

Appearance: Solid powder

Purity: >98% (or refer to the Certificate of Analysis)

Shipping Condition: Shipped under ambient temperature as non-hazardous chemical. This product is stable enough for a few weeks during ordinary shipping and time spent in Customs.

Storage Condition: Dry, dark and at 0 - 4 C for short term (days to weeks) or -20 C for long term (months to years).

Solubility: Soluble in DMSO

Shelf Life: >3 years if stored properly

Drug Formulation: This drug may be formulated in DMSO

Stock Solution Storage: 0 - 4 C for short term (days to weeks), or -20 C for long term (months).

HS Tariff Code: 2934.99.03.00

Preparing Stock Solutions

The following data is based on the product molecular weight 120.15 Batch specific molecular weights may vary from batch to batch due to the degree of hydration, which will affect the solvent volumes required to prepare stock solutions.

Recalculate based on batch purity %
Concentration / Solvent Volume / Mass 1 mg 5 mg 10 mg
1 mM 1.15 mL 5.76 mL 11.51 mL
5 mM 0.23 mL 1.15 mL 2.3 mL
10 mM 0.12 mL 0.58 mL 1.15 mL
50 mM 0.02 mL 0.12 mL 0.23 mL

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Reconstitution Calculator

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1: Huix-Rotllant M, Dumont E, Ferré N, Monari A. Photophysics of acetophenone interacting with DNA: why the road to photosensitization is open. Photochem Photobiol. 2015 Mar-Apr;91(2):323-30. doi: 10.1111/php.12395. Epub 2014 Dec 16. PubMed PMID: 25412588.

2: Crivelaro F, Oliveira MR, Lima SM, Andrade LH, Casagrande GA, Raminelli C, Caires AR. Fluorescence analysis of iodinated acetophenone derivatives. Spectrochim Acta A Mol Biomol Spectrosc. 2015 Mar 15;139:63-7. doi: 10.1016/j.saa.2014.12.037. Epub 2014 Dec 23. PubMed PMID: 25554953.

3: Kitamura T, Muta K, Muta K. Hypervalent iodine-promoted α-fluorination of acetophenone derivatives with a triethylamine·HF complex. J Org Chem. 2014 Jun 20;79(12):5842-6. doi: 10.1021/jo500691b. Epub 2014 May 30. PubMed PMID: 24878399.

4: Yang X, Zhang YB, Wu ZN, Zhang XQ, Jiang JW, Li YL, Wang GC. Six new prenylated acetophenone derivatives from the leaves of Acronychia oligophlebia. Fitoterapia. 2015 Sep;105:156-9. doi: 10.1016/j.fitote.2015.07.002. Epub 2015 Jul 6. PubMed PMID: 26160157.

5: Wan Y, Wang X, Liu N. Interaction of β-cyclodextrin as catalyst with acetophenone in asymmetric reaction: a theoretical survey. J Mol Model. 2014 Jun;20(6):2268. doi: 10.1007/s00894-014-2268-7. Epub 2014 May 15. PubMed PMID: 24842327.

6: Sugiyama Y, Senda M, Senda T, Matsuda T. Crystallization and preliminary crystallographic analysis of acetophenone reductase from Geotrichum candidum NBRC 4597. Acta Crystallogr F Struct Biol Commun. 2015 Mar;71(Pt 3):320-3. doi: 10.1107/S2053230X15002265. Epub 2015 Feb 19. PubMed PMID: 25760708; PubMed Central PMCID: PMC4356309.

7: Casaril AM, Martinez DM, Ricordi VG, Alves D, Lenardão EJ, Schultze E, Collares T, Seixas FK, Savegnago L. Evaluation of the toxicity of α-(phenylselanyl) acetophenone in mice. Regul Toxicol Pharmacol. 2015 Dec;73(3):868-74. doi: 10.1016/j.yrtph.2015.10.004. Epub 2015 Oct 9. PubMed PMID: 26456665.

8: Rigano D, Formisano C, Pagano E, Senatore F, Piacente S, Masullo M, Capasso R, Izzo AA, Borrelli F. A new acetophenone derivative from flowers of Helichrysum italicum (Roth) Don ssp. italicum. Fitoterapia. 2014 Dec;99:198-203. doi: 10.1016/j.fitote.2014.09.019. Epub 2014 Oct 5. PubMed PMID: 25285382.

9: Li Q, Shi Y, He L, Zhao H. Asymmetric Bioconversion of Acetophenone in Nano-Sized Emulsion Using Rhizopus oryzae. J Microbiol Biotechnol. 2016 Jan;26(1):72-9. doi: 10.4014/jmb.1506.06043. PubMed PMID: 26403817.

10: Xu JF, Zhao HJ, Wang XB, Li ZR, Luo J, Yang MH, Yang L, Yu WY, Yao HQ, Luo JG, Kong LY. (±)-Melicolones A and B, rearranged prenylated acetophenone stereoisomers with an unusual 9-oxatricyclo[3.2.1.1(3,8)]nonane core from the leaves of Melicope ptelefolia. Org Lett. 2015 Jan 2;17(1):146-9. doi: 10.1021/ol5033738. Epub 2014 Dec 16. PubMed PMID: 25514357.

11: Pessoto FS, Yokomizo CH, Prieto T, Fernandes CS, Silva AP, Kaiser CR, Basso EA, Nantes IL. Thiosemicarbazone p-Substituted Acetophenone Derivatives Promote the Loss of Mitochondrial Δψ, GSH Depletion, and Death in K562 Cells. Oxid Med Cell Longev. 2015;2015:394367. doi: 10.1155/2015/394367. Epub 2015 May 5. PubMed PMID: 26075034; PubMed Central PMCID: PMC4436459.

12: Kouloura E, Skaltsounis AL, Michel S, Halabalaki M. Ion tree-based structure elucidation of acetophenone dimers (AtA) from Acronychia pedunculata and their identification in extracts by liquid chromatography electrospray ionization LTQ-Orbitrap mass spectrometry. J Mass Spectrom. 2015 Mar;50(3):495-512. doi: 10.1002/jms.3556. PubMed PMID: 25800186.

13: Romanini CV, Ferreira ED, Soares LM, Santiago AN, Milani H, de Oliveira RM. 4-hydroxy-3-methoxy-acetophenone-mediated long-lasting memory recovery, hippocampal neuroprotection, and reduction of glial cell activation after transient global cerebral ischemia in rats. J Neurosci Res. 2015 Aug;93(8):1240-9. doi: 10.1002/jnr.23575. Epub 2015 Feb 22. PubMed PMID: 25702923.

14: Mahmoud ME, Abou Kana MT, Hendy AA. Synthesis and implementation of nano-chitosan and its acetophenone derivative for enhanced removal of metals. Int J Biol Macromol. 2015 Nov;81:672-80. doi: 10.1016/j.ijbiomac.2015.08.063. Epub 2015 Sep 9. PubMed PMID: 26322815.

15: Azmatunnisa M, Rahul K, Lakshmi KV, Sasikala Ch, Ramana ChV. Lysinibacillus acetophenoni sp. nov., a solvent-tolerant bacterium isolated from acetophenone. Int J Syst Evol Microbiol. 2015 Jun;65(Pt 6):1741-8. doi: 10.1099/ijs.0.000170. Epub 2015 Mar 4. PubMed PMID: 25740932.

16: Brun E, Safer A, Carreaux F, Bourahla K, L'helgoua'ch JM, Bazureau JP, Villalgordo JM. Microwave-Assisted Condensation Reactions of Acetophenone Derivatives and Activated Methylene Compounds with Aldehydes Catalyzed by Boric Acid under Solvent-Free Conditions. Molecules. 2015 Jun 23;20(6):11617-31. doi: 10.3390/molecules200611617. PubMed PMID: 26111185.

17: Vanjari R, Guntreddi T, Kumar S, Singh KN. Sulphur promoted C(sp(3))-C(sp(2)) cross dehydrogenative cyclisation of acetophenone hydrazones with aldehydes: efficient synthesis of 3,4,5-trisubstituted 1H-pyrazoles. Chem Commun (Camb). 2015;51(2):366-9. doi: 10.1039/c4cc08210a. Epub 2014 Nov 18. PubMed PMID: 25406913.

18: Soberón JR, Lizarraga EF, Sgariglia MA, Carrasco Juárez MB, Sampietro DA, Ben Altabef A, Catalán CA, Vattuone MA. Antifungal activity of 4-hydroxy-3-(3-methyl-2-butenyl)acetophenone against Candida albicans: evidence for the antifungal mode of action. Antonie Van Leeuwenhoek. 2015 Nov;108(5):1047-57. doi: 10.1007/s10482-015-0559-3. Epub 2015 Sep 5. PubMed PMID: 26342699.

19: Huang JJ, Huang YJ, Zhu L, Yuan M, Huang L. Design, synthesis and alpha1-adrenoreceptor blocking activity of new arylpiperazines containing acetophenone substituents. Pharmazie. 2014 Aug;69(8):578-84. PubMed PMID: 25158567.

20: Miyake K, Suzuki A, Morita C, Goto M, Newman DJ, O'Keefe BR, Morris-Natschke SL, Lee KH, Nakagawa-Goto K. Acetophenone Monomers from Acronychia trifoliolata. J Nat Prod. 2016 Nov 23;79(11):2883-2889. Epub 2016 Oct 24. PubMed PMID: 27797192; PubMed Central PMCID: PMC5154168.