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Methyl 4-methylbenzoate

HCID 7455
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基本情報概要名称と識別子物性安全と法規制化学と産業関連反応化合物ノート
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基本情報

CAS
99-75-2
標準SMILES
COC(=O)c1ccc(C)cc1
InChIKey
QSSJZLPUHJDYKF-UHFFFAOYSA-N
分子式
C9H10O2
平均分子量
150.17 g/mol
単同位体質量
150.06807956

概要

Opaque colorless to white shiny crystalline solid. Intense unpleasant odor. (NTP, 1992)

名称と識別子

優先名称
Methyl 4-methylbenzoate
IUPAC
methyl 4-methylbenzoate
英語名
Methyl p-toluate
分子式
C9H10O2
分子量
150.1745

名称と別名

METHYL 4-METHYLBENZOATEMethyl p-toluate99-75-2Methyl-p-toluateMethyl 4-toluate4-Methylbenzoic acid methyl esterMethyl p-methylbenzoatep-CarbomethoxytolueneBenzoic acid, 4-methyl-, methyl esterp-Toluic acid, methyl esterMethyl p-toluenecarboxylatep(Methoxycarbonyl)toluene
名称をさらに表示
NSC 24761CCRIS 6071DTXSID4025668HSDB 5327EINECS 202-784-1964JP0ZZRGNSC-24761BRN 1100609

データベース識別子

CAS
99-75-2
PubChem CID
7455
DTXSID
DTXSID4025668
ChEMBL
CHEMBL1480173
UNII
964JP0ZZRG
EC Number
202-784-1
Nikkaji
J45.106A

物性

構造計算による物性補完中

XLogP
2.7
極性表面積
26.3 Ų
水素結合供与体数
0
水素結合受容体数
2
回転可能結合数
2
重原子数
11
形式電荷
0
複雑度
134

実験および物理化学的性質

Chemical ClassesOther Classes -> Benzoic Acid Derivatives
SpringerMaterials Properties13C nuclear magnetic resonance spectrum
FragrancesFragrance Ingredient (Methyl p-methylbenzoate) -> IFRA transparency List
LogP2.7
Density · 2 件

1.058 at 77 °F (NTP, 1992) - Denser than water; will sink

1.058 @ 25 °C/15.6 °C

Flavoring AgentsEU Flavoring substances
Color/Form · 2 件

CRYSTALS FROM AQ METHANOL OR PETROLEUM ETHER

WHITE CRYSTALLINE SOLID

Solubility · 2 件

less than 1 mg/mL at 72 °F (NTP, 1992)

INSOL IN WATER; VERY SOL IN ALCOHOL, ETHER

Flash Point204 °F (NTP, 1992)
Boiling Point · 2 件

423 °F at 760 mmHg (NTP, 1992)

222.5 °C @ 760 MM HG

安全と法規制

安全情報は参考情報です。供給元の安全データシート（SDS）、適用法令、専門家による評価に代わるものではありません。

GHS分類

GHS Classification · 5 件

This chemical does not meet GHS hazard criteria for 7.2% (12 of 166) of reports.

Warning

H315 (92.8%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 166 reports by companies from 12 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory Information · 4 件

Chemical: Benzoic acid, 4-methyl-, methyl ester

Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)

REACH registered substance: Methyl p-toluate (EC: 202-784-1)

Benzoic acid, 4-methyl-, methyl ester: Does not have an individual approval but may be used under an appropriate group standard

Other Safety InformationIMAP assessments - Benzoic acid, 4-methyl-, methyl ester: Environment tier I assessment
Fire HazardsThis chemical is combustible. (NTP, 1992)
Hazards SummaryMay cause irritation; [MSDSonline]
Reactive GroupEsters, Sulfate Esters, Phosphate Esters, Thiophosphate Esters, and Borate Esters
Special ReportsA REVIEW WITH 13 REFERENCES ON TOXICITY, INHALATION, IRRITATION AND SENSITIZATION.[OPDYKE DL J; MONOGRAPHS ON FRAGRANCE RAW MATERIALS. METHYL P-TOLUATE; FOOD COSMET TOXICOL 17(SUPPL) 873 (1979)]
Reactivity Profile · 1 件

化学と産業

用途と製造

Uses · 4 件

Used in organic synthesis and as a fragrance for consumer products; [HSDB]

ORGANIC SYNTHESIS

UNISOLATED CHEM INT FOR MFR OF DIMETHYL TEREPHTHALATE

FRAGRANCE, EG, FOR PERFUMES, SOAPS, DETERGENTS & CREAMS

U.S. Exports · 2 件

(1979) No Data

(1981) No Data

U.S. Imports · 2 件

(1979) No Data

(1981) No Data

U.S. Production · 2 件

(1979) PROBABLY GREATER THAN 2.27X10+6 GRAMS

(1982) PROBABLY GREATER THAN 2.27X10+6 GRAMS

Methods of ManufacturingPRODUCED AS AN ISOLATED OR RECYCLED BYPRODUCT OF DIMETHYL TEREPHTHALATE MFR BY OXIDATION OF P-XYLENE & ESTERIFICATION OF METHYL ALCOHOL
Use ClassificationFragrance Ingredients
General Manufacturing InformationBenzoic acid, 4-methyl-, methyl ester: ACTIVE

関連反応

38 件
反応記録を作成
HRID 194214 の反応式
HRID 194214生成物としてTraining data from https://doi.org/10.1039/C8SC04228D (6/10)
HRID 236045 の反応式
HRID 236045反応物としてuspto-grants-1987_02
HRID 236046 の反応式
HRID 236046反応物としてuspto-grants-1987_02
HRID 236059 の反応式
HRID 236059生成物として反応物としてuspto-grants-1987_02
HRID 236060 の反応式
HRID 236060生成物として反応物としてuspto-grants-1987_02
HRID 305706 の反応式
HRID 305706生成物としてTraining data from https://doi.org/10.1039/C8SC04228D (8/10)
HRID 319174 の反応式
HRID 319174反応物としてTraining data from https://doi.org/10.1039/C8SC04228D (8/10)
HRID 415172 の反応式
HRID 415172反応物としてuspto-grants-2012_01
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化合物ノート

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このページの内容基本情報概要名称と識別子物性安全と法規制化学と産業関連反応化合物ノート
その他の操作
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Melting Point · 2 件

91 °F (NTP, 1992)

33.2 °C

Vapor Pressure0.16 [mmHg]

物理化学的性質

融点
33.2 °C · 33.2 °C
沸点
222.5 °C · 222.5 °C
比重(密度)
1.058 g/cm3 · 1.058 g/cm3(Temp: 25 °C)

METHYL-P-TOLUATE is an ester. Esters react with acids to liberate heat along with alcohols and acids. Strong oxidizing acids may cause a vigorous reaction that is sufficiently exothermic to ignite the reaction products. Heat is also generated by the interaction of esters with caustic solutions. Flammable hydrogen is generated by mixing esters with alkali metals and hydrides.

Air and Water ReactionsInsoluble in water.
Hazard Classes and CategoriesSkin Irrit. 2 (92.8%)

安全と保護具

Fire FightingFires involving this material can be controlled with a dry chemical, carbon dioxide or Halon extinguisher. (NTP, 1992)
First Aid · 1 件

EYES: First check the victim for contact lenses and remove if present. Flush victim's eyes with water or normal saline solution for 20 to 30 minutes while simultaneously calling a hospital or poison control center. Do not put any ointments, oils, or medication in the victim's eyes without specific instructions from a physician. IMMEDIATELY transport the victim after flushing eyes to a hospital even if no symptoms (such as redness or irritation) develop.

Nonfire Spill Response · 1 件

SMALL SPILLS AND LEAKAGE: Should a spill occur while you are handling this chemical, FIRST REMOVE ALL SOURCES OF IGNITION, then you should dampen the solid spill material with 60-70% ethanol and transfer the dampened material to a suitable container. Use absorbent paper dampened with 60-70% ethanol to pick up any remaining material. Seal the absorbent paper, and any of your clothes, which may be contaminated, in a vapor-tight plastic bag for eventual disposal. Solvent wash all contaminated surfaces with 60-70% ethanol followed by washing with a soap and water solution. Do not reenter the contaminated area until the Safety Officer (or other responsible person) has verified that the area has been properly cleaned.

Personal Protective Equipment (PPE) · 1 件

RECOMMENDED RESPIRATOR: Where the neat test chemical is weighed and diluted, wear a NIOSH-approved half face respirator equipped with an organic vapor/acid gas cartridge (specific for organic vapors, HCl, acid gas and SO2) with a dust/mist filter. (NTP, 1992)

毒性情報

Toxicity DataLC50 (mice) = 40-70 mg/m3