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Methyl 4-methylbenzoate

HCID 7455
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기본 정보개요이름 및 식별자물성안전 및 규제화학 및 산업관련 반응화합물 노트
부분 구조 검색유사 구조 찾기

기본 정보

CAS
99-75-2
표준 SMILES
COC(=O)c1ccc(C)cc1
InChIKey
QSSJZLPUHJDYKF-UHFFFAOYSA-N
분자식
C9H10O2
평균 분자량
150.17 g/mol
단동위원소 질량
150.06807956

개요

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

이름 및 식별자

우선 이름
Methyl 4-methylbenzoate
IUPAC
methyl 4-methylbenzoate
영어명
Methyl p-toluate
분자식
C9H10O2
분자량
150.1745

이름 및 동의어

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
이름 더 보기
NSC 24761CCRIS 6071DTXSID4025668HSDB 5327EINECS 202-784-1964JP0ZZRGNSC-24761BRN 1100609

데이터베이스 식별자

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

물성

구조 계산 물성보충 중

XLogP
2.7
극성 표면적
26.3 Ų
수소 결합 공여자 수
0
수소 결합 수용자 수
2
회전 가능 결합 수
2
무거운 원자 수
11
형식 전하
0
복잡도
134

실험 및 물리화학적 성질

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

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 · 2건

CRYSTALS FROM AQ METHANOL OR PETROLEUM ETHER

WHITE CRYSTALLINE SOLID

Solubility · 2건

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 · 2건

423 °F at 760 mmHg (NTP, 1992)

222.5 °C @ 760 MM HG

안전 및 규제

안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.

GHS 분류

GHS Classification · 5건

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.

유해성 정보

Regulatory Information · 4건

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 · 1건

화학 및 산업

용도 및 제조

Uses · 4건

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 · 2건

(1979) No Data

(1981) No Data

U.S. Imports · 2건

(1979) No Data

(1981) No Data

U.S. Production · 2건

(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

관련 반응

38건
반응 기록 만들기
HRID 194214 반응식
HRID 194214생성물로Training data from https://doi.org/10.1039/C8SC04228D (6/10)
HRID 236045 반응식
HRID 236045반응물로uspto-grants-1987_02
HRID 236046 반응식
HRID 236046반응물로uspto-grants-1987_02
HRID 236059 반응식
HRID 236059생성물로반응물로uspto-grants-1987_02
HRID 236060 반응식
HRID 236060생성물로반응물로uspto-grants-1987_02
HRID 305706 반응식
HRID 305706생성물로Training data from https://doi.org/10.1039/C8SC04228D (8/10)
HRID 319174 반응식
HRID 319174반응물로Training data from https://doi.org/10.1039/C8SC04228D (8/10)
HRID 415172 반응식
HRID 415172반응물로uspto-grants-2012_01
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Melting Point · 2건

91 °F (NTP, 1992)

33.2 °C

Vapor Pressure0.16 [mmHg]

물리화학적 성질

녹는점
33.2 °C · 33.2 °C
끓는 점
222.5 °C · 222.5 °C
밀도
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%)

안전 및 보호

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

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 · 1건

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) · 1건

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)

독성 정보

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