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4'-Methylacetophenone structure
4'-Methylacetophenone structure

4'-Methylacetophenone

Iupac Name:1-(4-methylphenyl)ethanone
CAS No.:122-00-9
Molecular Weight:134.178
Introduction: 4'-Methylacetophenone is a methylated acteophenone used in cosmetics and perfumery. The presence of 4'-Methylacetophenone has been shown to accelerate the photopolymerization of Methyl methacrylate. View more+
1. Names and Identifiers
1.1 Name
4'-Methylacetophenone
1.2 Synonyms

1-(4-Methylphenyl)ethanone 1-(p-Tolyl)ethanone 1-Acetyl-4-methylbenzene 1-p-Tolylethanone 1VR D1 4&lsquo-Methylacetophenone 4&rsquo-Methylacetophenone 4-Acetyltoluene 4-Methylacetophenone Acetophenone, 4'-methyl- EINECS 204-514-8 Esberiven Ethanone, 1-(4-methylphenyl)- Ethanone,1-(4-methylphenyl)- Melilot Melilotal Methyl 4-methylphenyl ketone Methyl p-tolyl ketone MFCD00000203 p-Acetotoluene p-Acetyltoluene p-Methyl acetophenone p-Methylacetophenone Sweet clover Yellow melilot

1.3 CAS No.
122-00-9
1.4 CID
8500
1.5 EINECS(EC#)
204-514-8
1.6 Molecular Formula
C9H10O (isomer)
1.7 Inchi
InChI=1S/C9H10O/c1-7-3-5-9(6-4-7)8(2)10/h3-6H,1-2H3
1.8 InChkey
GNKZMNRKLCTJAY-UHFFFAOYSA-N
1.9 Canonical Smiles
CC1=CC=C(C=C1)C(=O)C
1.10 Isomers Smiles
CC1=CC=C(C=C1)C(=O)C
2. Properties
3.1 Density
1.005
3.1 Melting point
22-24℃
3.1 Boiling point
226℃
3.1 Refractive index
1.532-1.535
3.1 Flash Point
92℃
3.1 Vapour pressure
0.159mmHg at 25°C
3.1 Precise Quality
134.07300
3.1 PSA
17.07000
3.1 logP
2.19760
3.1 Solubility
2.07g/l
3.2 Appearance
Clear light yellow to yellow liquid
3.3 Chemical Properties
4?-Methylacetophenone has a fruity, floral odor resembling acetophenone and a sweet, strawberry-like flavor.
3.4 Color/Form
Clear colorless to pale yellow
3.5 Physical
Solid
3.6 Water Solubility
0.37 g/L (15 oC)
3.7 Stability
Stable under normal temperatures and pressures.
3.8 StorageTemp
Store below +30°C.
3. Use and Manufacturing
4.1 GHS Classification
Signal: Warning
GHS Hazard Statements
Aggregated GHS information provided by 1053 companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Reported as not meeting GHS hazard criteria by 1 of 1053 companies. For more detailed information, please visit ECHA C&L website

Of the 7 notification(s) provided by 1052 of 1053 companies with hazard statement code(s):

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
H315 (79.94%): Causes skin irritation [Warning Skin corrosion/irritation]

Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown.

Precautionary Statement Codes
P264, P270, P280, P301+P312, P302+P352, P321, P330, P332+P313, P362, and P501
4.2 Purification Methods
Impurities, including the o-and m-isomers, are removed by forming the semicarbazone (m 212-213.5o) which, after repeated crystallisation, is hydrolysed to the ketone. [Brown & Marino J Am Chem Soc 84 1236 1962.] It can also be purified by distillation under reduced pressure, followed by low temperature crystallisation from isopentane. [Beilstein 7 IV 701.] 4'-Methylacetophenone Preparation Products And Raw materials Preparation Products
4.3 Safety Profile
Moderately toxic by ingestion. A human skin irritant. A flammable liquid. When heated to decomposition it emits acrid smoke and irritating fumes. See also KETONES.
4.4 Storage
Ambient temperatures.
4.5 Usage
4'-Methylacetophenone is a methylated acteophenone used in cosmetics and perfumery. The presence of 4'-Methylacetophenone has been shown to accelerate the photopolymerization of Methyl methacrylate.
4. Safety and Handling
5.1 Symbol
GHS07
5.1 Hazard Codes
Xn
5.1 Signal Word
Warning
5.1 Risk Statements
R22
5.1 Safety Statements
S23;S24/25
5.1 Hazard Declaration
H302-H315
5.1 RIDADR
UN 1325
5.1 Caution Statement
P301 + P312 + P330
5.1 WGK Germany
3
5.1 RTECS
AM9463000
5.1 Report

The 4'-Methylacetophenone, with the CAS registry number 122-00-9, has the IUPAC name of 1-(4-methylphenyl)ethanone. For being a kind of colorless oily liquid with a similar smell of acetophenone. This chemical is soluble in ethanol, slightly soluble in propylene glycol and mineral oil while insoluble in water. This chemical can be used as intermediates of spice,? herbicides and used in? organic synthesis.

The characteristics of this chemical are as below: (1)ACD/LogP: 2.00; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.998; (4)ACD/LogD (pH 7.4): 1.998; (5)ACD/BCF (pH 5.5): 19.416; (6)ACD/BCF (pH 7.4): 19.416; (7)ACD/KOC (pH 5.5): 290.859; (8)ACD/KOC (pH 7.4): 290.859; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 17.07; (13)Index of Refraction: 1.511; (14)Molar Refractivity: 41.106 cm3; (15)Molar Volume: 137.239 cm3; (16)Polarizability: 16.296×10-24 cm3; (17)Surface Tension: 33.472 dyne/cm; (18)Density: 0.978 g/cm3; (19)Flash Point: 85.086 °C; (20)Enthalpy of Vaporization: 44.728 kJ/mol; (21)Boiling Point: 210.996 °C at 760 mmHg; (22)Vapour Pressure: 0.187 mmHg at 25°C; (23)Exact Mass: 134.073165; (24)MonoIsotopic Mass: 134.073165; (25)Topological Polar Surface Area: 17.1; (26)Heavy Atom Count: 10; (27)Complexity: 121; (28)Covalently-Bonded Unit Count: 1.

Production method of this chemical: 1-p-tolyl-ethanol could react to produce 4'-Methylacetophenone. This?reaction could happen?in the presence of the reagent of Cr2O3-H2SO4.

Use of this chemical: 4'-Methylacetophenone could react with morpholine to produce 4-(p-tolyl-thioacetyl)-morpholine. This reaction could happen in the presence of the reagent of?sulfur.

When you are dealing with this chemical, you should be cautious. This is a kind of harmful chemical which may cause damage to health, it is irritating to eyes, respiratory system and skin and it will be dangerous to our body if by inhalation, in contact with skin and if swallowed. Therefore, you should wear suitable protective clothing, gloves and eye/face protection and then try to avoid contacting with skin and eyes. If in case of contact with eyes, rinse immediately with plenty of water and seek medical advice. Then do remember not to breathe gas/fumes/vapour/spray (appropriate wording to be specified by the manufacturer).?

Additionally, you could obtain the molecular structure by converting the following datas:
(1)Canonical SMILES: CC1=CC=C(C=C1)C(=O)C
(2)InChI: InChI=1S/C9H10O/c1-7-3-5-9(6-4-7)8(2)10/h3-6H,1-2H3
(3)InChIKey: GNKZMNRKLCTJAY-UHFFFAOYSA-N?

Below are the toxicity information of this chemical:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
rat LD50 oral 1400mg/kg (1400mg/kg) ? Food and Cosmetics Toxicology. Vol. 12, Pg. 933, 1974.

5.2 Specification

The 4'-Methylacetophenone, with the CAS registry number 122-00-9, has the IUPAC name of 1-(4-methylphenyl)ethanone. For being a kind of colorless oily liquid with a similar smell of acetophenone. This chemical is soluble in ethanol, slightly soluble in propylene glycol and mineral oil while insoluble in water. This chemical can be used as intermediates of spice,? herbicides and used in? organic synthesis.

The characteristics of this chemical are as below: (1)ACD/LogP: 2.00; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.998; (4)ACD/LogD (pH 7.4): 1.998; (5)ACD/BCF (pH 5.5): 19.416; (6)ACD/BCF (pH 7.4): 19.416; (7)ACD/KOC (pH 5.5): 290.859; (8)ACD/KOC (pH 7.4): 290.859; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 17.07; (13)Index of Refraction: 1.511; (14)Molar Refractivity: 41.106 cm3; (15)Molar Volume: 137.239 cm3; (16)Polarizability: 16.296×10-24 cm3; (17)Surface Tension: 33.472 dyne/cm; (18)Density: 0.978 g/cm3; (19)Flash Point: 85.086 °C; (20)Enthalpy of Vaporization: 44.728 kJ/mol; (21)Boiling Point: 210.996 °C at 760 mmHg; (22)Vapour Pressure: 0.187 mmHg at 25°C; (23)Exact Mass: 134.073165; (24)MonoIsotopic Mass: 134.073165; (25)Topological Polar Surface Area: 17.1; (26)Heavy Atom Count: 10; (27)Complexity: 121; (28)Covalently-Bonded Unit Count: 1.

Production method of this chemical: 1-p-tolyl-ethanol could react to produce 4'-Methylacetophenone. This?reaction could happen?in the presence of the reagent of Cr2O3-H2SO4.

Use of this chemical: 4'-Methylacetophenone could react with morpholine to produce 4-(p-tolyl-thioacetyl)-morpholine. This reaction could happen in the presence of the reagent of?sulfur.

When you are dealing with this chemical, you should be cautious. This is a kind of harmful chemical which may cause damage to health, it is irritating to eyes, respiratory system and skin and it will be dangerous to our body if by inhalation, in contact with skin and if swallowed. Therefore, you should wear suitable protective clothing, gloves and eye/face protection and then try to avoid contacting with skin and eyes. If in case of contact with eyes, rinse immediately with plenty of water and seek medical advice. Then do remember not to breathe gas/fumes/vapour/spray (appropriate wording to be specified by the manufacturer).?

Additionally, you could obtain the molecular structure by converting the following datas:
(1)Canonical SMILES: CC1=CC=C(C=C1)C(=O)C
(2)InChI: InChI=1S/C9H10O/c1-7-3-5-9(6-4-7)8(2)10/h3-6H,1-2H3
(3)InChIKey: GNKZMNRKLCTJAY-UHFFFAOYSA-N?

Below are the toxicity information of this chemical:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
rat LD50 oral 1400mg/kg (1400mg/kg) ? Food and Cosmetics Toxicology. Vol. 12, Pg. 933, 1974.

5.3 Toxicity

CHEMICAL IDENTIFICATION

RTECS NUMBER :
AM9463000
CHEMICAL NAME :
Acetophenone, 4'-methyl-
CAS REGISTRY NUMBER :
122-00-9
LAST UPDATED :
199710
DATA ITEMS CITED :
7
MOLECULAR FORMULA :
C9-H10-O
MOLECULAR WEIGHT :
134.19
WISWESSER LINE NOTATION :
1VR D1

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
Standard Draize test
ROUTE OF EXPOSURE :
Administration onto the skin
SPECIES OBSERVED :
Human
REFERENCE :
FCTXAV Food and Cosmetics Toxicology. (London, UK) V.1-19, 1963-81. For publisher information, see FCTOD7. Volume(issue)/page/year: 12,933,1974
TYPE OF TEST :
Standard Draize test
ROUTE OF EXPOSURE :
Administration onto the skin
SPECIES OBSERVED :
Rodent - rabbit
REFERENCE :
FCTXAV Food and Cosmetics Toxicology. (London, UK) V.1-19, 1963-81. For publisher information, see FCTOD7. Volume(issue)/page/year: 12,933,1974 ** ACUTE TOXICITY DATA **
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
1400 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
FCTXAV Food and Cosmetics Toxicology. (London, UK) V.1-19, 1963-81. For publisher information, see FCTOD7. Volume(issue)/page/year: 12,933,1974 *** NIOSH STANDARDS DEVELOPMENT AND SURVEILLANCE DATA *** NIOSH OCCUPATIONAL EXPOSURE SURVEY DATA : NOHS - National Occupational Hazard Survey (1974) NOHS Hazard Code - 83203 No. of Facilities: 38 (estimated) No. of Industries: 2 No. of Occupations: 27 No. of Employees: 5690 (estimated) NOES - National Occupational Exposure Survey (1983) NOES Hazard Code - 83203 No. of Facilities: 325 (estimated) No. of Industries: 3 No. of Occupations: 7 No. of Employees: 3426 (estimated) No. of Female Employees: 2144 (estimated)
5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Skin irritation, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H302 Harmful if swallowed

H315 Causes skin irritation

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P270 Do not eat, drink or smoke when using this product.

P280 Wear protective gloves/protective clothing/eye protection/face protection.

Response

P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell.

P330 Rinse mouth.

P302+P352 IF ON SKIN: Wash with plenty of water/...

P321 Specific treatment (see ... on this label).

P332+P313 If skin irritation occurs: Get medical advice/attention.

P362+P364 Take off contaminated clothing and wash it before reuse.

Storage

none

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

9. Other Information
9.0 Usage
4'-Methylacetophenone is used as a flavoring agent. It reacts with morpholine to get 4-(p-tolyl-thioacetyl)-morpholine in the presence of sulfur as a reagent. Further, it is used as an intermediate in the manufacture of active pharmaceutical ingredients, perfumes and cosmetics.
9.1 BRN
606053
9.2 Description
4'-Methylacetophenone has a fruity, floral odor resembling acetophenone and a sweet, strawberry-like flavor. May be prepared by slow addition of acetyl chloride to a mixture of toluene and AlCl in an ice bath and under vacuum, maintaining the temperature at +5°C and then letting it increase to +20°C.
9.3 Chemical Properties
4?-Methylacetophenone has a fruity, floral odor resembling acetophenone and a sweet, strawberry-like flavor.
9.4 Chemical Properties
clear colourless to pale yellowish liquid
9.5 Chemical Properties
4'-Methylacetophenone has been identified in Brazilian rosewood oil and in pepper. It occurs as colorless crystals with a floral, sweet odor that is milder than that of acetophenone. 4-Methylacetophenone is prepared from toluene and acetic anhydride or acetyl chloride by a Friedel–Crafts reaction. It is used for blossom notes in mimosaand hawthorn-type perfumes, especially soap perfumes.
9.6 Occurrence
Reported found in the essential oil distilled from the wood of Myrocarpus fastigiatus, Myrocarpus frondo sus, Bois de Rose. Also reported found in sour cherry, orange and grapefruit peel oil, black currants, guava, peach, blackberry, celery, potato, tomato, mentha oils, pepper, parsley, smoked fish, cognac, parmesan cheese, cocoa, tea, soybean, cloudberry, mango, cauliflower, broccoli, rice bran, buckwheat, dried bonito, cherimoya, calabash nutmeg and mastic gum leaf oil, cooked cabbage, mandarin juice.
9.7 Uses
4'-Methylacetophenone is a methylated acteophenone used in cosmetics and perfumery. The presence of 4'-Methylacetophenone has been shown to accelerate the photopolymerization of Methyl methacrylate.
9.8 Preparation
By slow addition of acetyl chloride to a mixture of toluene and AlCl in an ice bath and under vacuum, maintaining the temperature at +5°C and then letting it increase to +20°C.
9.9 Taste threshold values
Taste characteristics at 20 ppm: sweet, creamy, fruity, cherry and heliotropine-like.
9.10 Synthesis Reference(s)
Journal of the American Chemical Society, 110, p. 2560, 1988 DOI: 10.1021/ja00216a032
Tetrahedron Letters, 27, p. 2965, 1986 DOI: 10.1016/S0040-4039(00)84691-2
9.11 General Description
4′-Methylacetophenone occurs naturally in mango, tomato and orange.
10. Computational chemical data
  • Molecular Weight:134.178g/mol
  • Molecular Formula:C9H10O
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:134.073164938
  • Monoisotopic Mass:134.073164938
  • Complexity:121
  • Rotatable Bond Count:1
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:1
  • Topological Polar Surface Area:17.1
  • Heavy Atom Count:10
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
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