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2-Methyl-3-heptanone, also known as isophorone, is a colorless to light yellow liquid that is one of the trace tasteand odor-causing organic compounds present in natural water. It has an odor detection threshold in water ranging from 0.024 to 0.058 ppm.

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  • 13019-20-0 Structure
  • Basic information

    1. Product Name: 2-METHYL-3-HEPTANONE
    2. Synonyms: 2-METHYL-3-HEPTANONE 99+%;2-METHYL-3-HEPTANONE 95%;2-Methyl-3-heptanone,Butyl isopropyl ketone;2-methyl-heptan-3-one;2-methylheptan-3-one;2-Methylheptanone-(3);3-Heptanone,2-methyl-;BUTYL ISOPROPYL KETONE
    3. CAS NO:13019-20-0
    4. Molecular Formula: C8H16O
    5. Molecular Weight: 128.21
    6. EINECS: 235-877-0
    7. Product Categories: N/A
    8. Mol File: 13019-20-0.mol
  • Chemical Properties

    1. Melting Point: -32.24°C (estimate)
    2. Boiling Point: 158-160 °C(lit.)
    3. Flash Point: 110 °F
    4. Appearance: /
    5. Density: 0.816 g/mL at 25 °C(lit.)
    6. Vapor Pressure: 2.53mmHg at 25°C
    7. Refractive Index: n20/D 1.411(lit.)
    8. Storage Temp.: N/A
    9. Solubility: N/A
    10. CAS DataBase Reference: 2-METHYL-3-HEPTANONE(CAS DataBase Reference)
    11. NIST Chemistry Reference: 2-METHYL-3-HEPTANONE(13019-20-0)
    12. EPA Substance Registry System: 2-METHYL-3-HEPTANONE(13019-20-0)
  • Safety Data

    1. Hazard Codes: Xi
    2. Statements: 10-36/37/38
    3. Safety Statements: 16-26-36/37/39
    4. RIDADR: UN 1224 3/PG 3
    5. WGK Germany: 3
    6. RTECS:
    7. HazardClass: 3.2
    8. PackingGroup: III
    9. Hazardous Substances Data: 13019-20-0(Hazardous Substances Data)

13019-20-0 Usage

Uses

Used in Flavor and Fragrance Industry:
2-Methyl-3-heptanone is used as an internal standard in the identification of volatile flavor compounds of stored nonfat dry milk using gas chromatography-olfactometry and aroma extract dilution analysis.
Used in Food Industry:
2-Methyl-3-heptanone is used as an internal standard in dynamic headspace sampling, direct solvent extraction, and vacuum simultaneous steam distillation–solvent extraction for sample preparation in volatile compound analysis in Thai soy sauce.
Occurrence:
2-Methyl-3-heptanone is reportedly present in Muscadine grapes (Vitis rotundifolia), cooked chicken, and wine (white and rose).

Synthesis Reference(s)

The Journal of Organic Chemistry, 32, p. 2356, 1967 DOI: 10.1021/jo01282a605

Check Digit Verification of cas no

The CAS Registry Mumber 13019-20-0 includes 8 digits separated into 3 groups by hyphens. The first part of the number,starting from the left, has 5 digits, 1,3,0,1 and 9 respectively; the second part has 2 digits, 2 and 0 respectively.
Calculate Digit Verification of CAS Registry Number 13019-20:
(7*1)+(6*3)+(5*0)+(4*1)+(3*9)+(2*2)+(1*0)=60
60 % 10 = 0
So 13019-20-0 is a valid CAS Registry Number.
InChI:InChI=1/C8H16O/c1-4-5-6-8(9)7(2)3/h7H,4-6H2,1-3H3

13019-20-0SDS

SAFETY DATA SHEETS

According to Globally Harmonized System of Classification and Labelling of Chemicals (GHS) - Sixth revised edition

Version: 1.0

Creation Date: Aug 20, 2017

Revision Date: Aug 20, 2017

1.Identification

1.1 GHS Product identifier

Product name 2-Methylheptan-3-one

1.2 Other means of identification

Product number -
Other names 2-Methyl-3-heptanone

1.3 Recommended use of the chemical and restrictions on use

Identified uses For industry use only. Food additives -> Flavoring Agents
Uses advised against no data available

1.4 Supplier's details

1.5 Emergency phone number

Emergency phone number -
Service hours Monday to Friday, 9am-5pm (Standard time zone: UTC/GMT +8 hours).

More Details:13019-20-0 SDS

13019-20-0Relevant articles and documents

Process for preparing 3,3-disubstituted oxindoles and thio-oxindoles

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Page/Page column 17, (2008/06/13)

Methods for preparing oxindole and thio-oxindole compounds are provided, which compounds are useful as precursors to useful pharmaceutical compounds. Specifically provided are methods for preparing 5-pyrrole-3,3-oxindole compounds and 5-(7-fluoro-3,3-dimethyl-2-oxo-2,3-dihydro-1H-indol-5-yl)-1-methyl-1H-pyrrole-2-carbonitrile. Also provided are methods for preparing iminobenzo[b]thiophene and benzo[b]thiophenone compounds.

Solvation effects in the Grignard reaction with carbonyl compounds

Sassian, Meeri,Tuulmets, Ants

, p. 82 - 90 (2007/10/03)

Ratios of the yields of addition and reduction products for the reactions of butylmagnesium chloride with diisopropyl ketone, methyl 2-methylpropanoate, and isopropyl 2-methylpropanoate in toluene were determined at different THF, diethyl ether, and tert-

Preparation of ketones via the palladium-catalyzed cross-coupling of acid chlorides with trialkylboranes

Kabalka, George W.,Malladi, Rama R.,Tejedor, David,Kelley, Shane

, p. 999 - 1001 (2007/10/03)

Trialkylboranes react with acid chlorides in the presence of palladium to generate alkyl and aryl ketones in good yields. (C) 2000 Elsevier Science Ltd.

Oxidation of Secondary Alcohols Using Raney Nickel

Krafft, Marie E.,Zorc, Branka

, p. 5482 - 5484 (2007/10/02)

A high yield, one-step oxidation procedure has been developed for the selective oxidation of secondary alcohols.

A VERSATILE ACCESS TO UNSYMMETRICAL AND SYMMETRICAL α-DIKETONES VIA ORGANOTIN REAGENTS

Verlhac, Jean-Baptiste,Chanson, Evelyne,Jousseaume, Bernard,Quintard, Jean-Paul

, p. 6075 - 6078 (2007/10/02)

Unsymmetrical α-diketones have been obtained via cross coupling of acyltins with acyl halides under PdCl2(PPh3)2 catalysis while symmetrical α-diketones have been readily obtained via "in situ" formation of acyltins using hexabutylditin and acyl chlorides under similar experimental conditions.

METAL-HALOGEN EXCHANGE-INITIATED CYCLIZATION OF IODO CARBONYL COMPOUNDS

Cooke, Manning P.,Houpis, Ioannis N.

, p. 4987 - 4990 (2007/10/02)

The feasability of constructing carbocycles through the metal-halogen exchange-initiated cyclization reactions of iodoketones and other carboxyl derivatives has been studied.With saturated primary iodides, cyclization predominates when deactivated ketones are employed.

GRIGNARD REAGENT INDUCED SELF-CONDENSATION OF BENZOXAZOLES: SYNTHESIS OF BENZOXAZOLYLALKYL ALKYL KETONES.

Florio, Saverio,Ingrosso, Giovanni,Sgarra, Riccardo

, p. 3091 - 3094 (2007/10/02)

2-Alkylbenzoxazoles 1 undergo clean Claisen-type self-condensation upon treatment with n-BuMgBr and quenching with aqueous NH4Cl to give 5.In contrast, quenching of the reaction with aqueous HCl furnishes quite good yields of the benzoxazolylalkyl alkyl ketones 8.

GENERAL RELATIONSHIPS IN THE OPENING OF THE OXIRANE RING DURING CLEAVAGE OF GLYCIDIC ACIDS

Kuroyan, R. A.,Markosyan, A. I.,Engoyan, A. P.,Vartanyan, S. A.

, p. 1709 - 1714 (2007/10/02)

By investigation of the decarboxylation of 2,3-epoxy derivatives of acids with various structures it was shown that contrary to the existing theory about the essential opening of the β (C-O) bond in the oxirane ring there are many structural types of 2,3-epoxypropionic acids, in which opening of the α (C-O) bond in the oxirane ring occurs during decarboxylation.It was also shown that these two possible reaction paths can also arise during the decarboxylation of one 2,3-epoxypropionic acid.On the basis of the obtained data a general relationship is developed for theopening of the oxirane ring during the decarboxylation of 2,3-epoxypropionic acids with any structure, and this makes it possible to predict the structure of the obtained carbonyl compound.

Reaction of Lithium Dialkylcuprates with S-2-Pyridiyl Thioates in the Presence of Oxygen. A Carboxylic Ester Synthesis

Kim, Sunggak,Lee, Jae In,Chung, Bong Young

, p. 1231 - 1232 (2007/10/02)

Reaction of lithium dialkylcuprates with S-2-pyridyl thioates in the presence of oxygen affords carboxylic esters in high yields, whereas under nitrogen it affords ketones.

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