2-Methoxy-4-Methylphenol (HCID 7144)

개요

2-Methoxy-4-methylphenol is a member of phenols and a member of methoxybenzenes.

이름 및 식별자

우선 이름: 2-Methoxy-4-Methylphenol
IUPAC: 2-methoxy-4-methylphenol
현지명: 2-메톡시파라크레졸
영어명: 2-Methoxy-4-methylphenol
분자식: C8H10O2
분자량: 138.16

이름 및 동의어

2-METHOXY-4-METHYLPHENOL93-51-6CreosolPhenol, 2-methoxy-4-methyl-4-Methyl guaiacolp-Methylguaiacolp-Creosol2-Methoxy-4-cresol4-Methyl-2-methoxyphenolp-Cresol, 2-methoxy-3-Methoxy-4-hydroxytoluene4-Hydroxy-3-methoxytoluene

이름 더 보기

2-메톡시-p-크레졸2-메톡시파라크레졸크레오솔2-메톡시-4-메틸페놀4-METHYLGUAIACOLFEMA 26712-METHOXY-P-CRESOLVALSPICEMETHYL GUAIACOL

4-Hydroxy-3-methoxy-1-methylbenzeneFEMA No. 2671DTXSID6047105W9GW1KZG6NNSC-4969DTXCID4027105NSC4969RefChem:128445

데이터베이스 식별자

CAS: 93-51-6
PubChem CID: 7144
DTXSID: DTXSID6047105
ChEMBL: CHEMBL3182715
ChEBI: CHEBI:89886
UNII: W9GW1KZG6N
EC Number: 202-252-9
Nikkaji: J1.175D

물성

구조 계산 물성

XLogP: 1.3
극성 표면적: 29.5 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 2
회전 가능 결합 수: 1
무거운 원자 수: 10
형식 전하: 0
복잡도: 103

실험 및 물리화학적 성질

SpringerMaterials PropertiesBoiling point

FragrancesFragrance Ingredient (2-Methoxy-4-methylphenol) -> IFRA transparency List

Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food

Density1.089-1.096

Flavoring AgentsEU Flavoring substances

Solubility · 2건

slightly soluble in water

miscible (in ethanol)

물리화학적 성질

녹는점: 5 °C · 5 °C (lit.)
끓는 점: 221 · 221-222 °C (lit.)
밀도: 1.092 g/mL · 1.092 g/mL at 25 °C (lit.)
굴절률: 20 · n20/D 1.537(lit.)
FEMA: 2671 · 2671 | 2-METHOXY-4-METHYLPHENOL
인화점: 211 °F · 211 °F
저장 조건: Inert atmosphere,Room Temperature
용해도: 클로로포름(소량으로 용해), 메탄올(약간 용해됨)
물리적 상태: 액체
산도 계수 (pKa): 10.27 · 10.27±0.18(Predicted)
Specific Gravity: 1.091 · 1.091.092
색상: 무색~연황색
냄새: 10 % · 디프로필렌 글리콜 중 10.00%. 매콤한 정향 바닐라 페놀릭 약용 가죽 같은 우디 스모키 탄
냄새 유형: 매운
생물학적 소스: synthetic
수용성: 물에 약간 용해됩니다.
Merck: 14 · 14,2571
JECFA Number: 715 · 715
BRN: 1862340 · 1862340
Henry's Law Constant: 7.7 · 7.7×100 mol/(m3Pa) at 25℃, Sagebiel et al. (1992)
Dielectric constant: 11 · 11.0
화장품 원료 기능: 향수
InChI: 1S/C8H10O2/c1-6-3-4-7(9)8(5-6)10-2/h3-5,9H,1-2H3
InChIKey: PETRWTHZSKVLRE-UHFFFAOYSA-N
SMILES: COc1cc(C)ccc1O
LogP: 1.65 · 1.65
NIST: 2 · Phenol, 2-methoxy-4-methyl-(93-51-6)
EPA: 2 · Phenol, 2-methoxy-4-methyl- (93-51-6)

안전 및 규제

GHS 분류

GHS Classification · 5건

This chemical does not meet GHS hazard criteria for 0.2% (3 of 1728) of reports.

Warning

H302 (99.8%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P272, P280, P301+P317, P302+P352, P305+P351+P338, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 1728 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory Information · 4건

Chemical: Phenol, 2-methoxy-4-methyl-

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

Status: Active Update: 22-05-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/25111

2-Methoxy-4-methylphenol: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesAcute Tox. 4 (99.8%)

안전 데이터

wgk: 3
tsca: TSCA listed
rtecs: GP1755000
ridadr: 2810
HS 번호: 29095090
risk_code: 22-36/37/38
hazard_code: Xn,Xi
safety_code: 26-36-24/25
포장분류: II
위험 등급: 6.1(a)
F 고인화성물질: 10
Hazard Classifications: Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2
스토리지 클래스: 10 - Combustible liquids

화학 및 산업

약리 정보

Cellular LocationsCytoplasm

용도 및 제조

IFRA Fragrance Standards · 6건

2-Methoxy-4-methylphenol

Creosol; p-Creosol; p-Cresol, 2-methoxy-; Homoguaiacol; 1-Hydroxy-2-methoxy-4-methylbenzene; 4-Hydroxy-3-methoxytoluene; 2-Methoxy-p-cresol; 3-Methoxy-4-hydroxytoluene; 4-Methylguaiacol; p-Methylguaiacol; 4-Methyl-2-methoxyphenol; Phenol, 2-methoxy-4-methyl-; Valspice (commercial name)

IFRA_STD_058.pdf

49

IFRA 51st Amendment - Guidance for the use of IFRA Standards

Restriction: This material should be used only in the limited quantity as stated in the Standard

Household ProductsInformation on 1 consumer products that contain 2-Methoxy-P-Cresol in the following categories is provided:

Use Classification · 6건

Fragrance Ingredients

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavoring Agents -> JECFA Flavorings Index

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

General Manufacturing InformationPhenol, 2-methoxy-4-methyl-: ACTIVE

Restriction Limits in the Finished Product (%) · 6건

0.0085 [Products applied to the lips]

0.0025 [Products applied to the axillae]

0.051 [Products applied to the face/body using fingertips]

0.047 [Products related to fine fragrances]

0.012 [Products applied to the body using the hands (palms), primarily leave-on (Body lotion)]

0.012 [Products applied to the face using the hands (palms), primarily leave-on (Face moisturizer)]

응용 분야 · 4건

개요2-Methoxy-4-methylphenol has a characteristic aromatic odor (sweet, spicy, slightly vanilla-like) and a somewhat bitter taste (vanilla-like). May be prepared by methylation of homopyrocatechin using dimethyl sulfate and alkali; also by hydrogenation of vanillin.

출처Occurs in beechwood tar; also identified in the essential oils of ylang-ylang, jasmine and anise seeds; it is one of the active constituents of creosote. Reported found in Gruyere cheese, smoked fish, cured pork, beer, rum, bourbon whiskey, malt and Scotch whiskey, sherry, white and red wine, cocoa, coffee, tea, mushrooms, mango, pear brandy, malt, wort, dried bonito, Bourbon vanilla, cuttlefish and green maté.

용도2-Methoxy-4-methylphenol is used for blending baking and smoked food flavors. Excellent additive and modifier in artificial Ylang-Ylang, Cassie-bases, Jasmin bases, Lily, Gardenia, etc. Finds use in flavor compositions for imitation Vanilla, Clove, various fruit compositions, Rum flavors, etc. and in Nut-Nougat flavor bases. Concentration will be about 0.02 to 1 ppm in the finished consumer product. In beverages, however, it may be as high as 10 to 20 ppm.

일반 설명2-Methoxy-4-methylphenol is the major component of black-ripe table olive aroma. It is the major anti-inflammatory compound in bamboo vinegar. Kinetics of reaction of 2-methoxy-4-methylphenol with chlorine atoms was studied.

제조 방법 · 2건

생산 방법With three distinct oxygenated functional groups (aldehyde, ether, and hydroxyl), VAN can undergo selective hydrodeoxygenation to produce 2- methoxy-4-methylphenol (MMP), a promising candidate for future biofuel applications and its use in fragrances and intermediate in pharmaceutical synthesis. Kumar et al. developed stable, cost-effective Ni nanoparticles supported on montmorillonite (MMT) clay, which was synthesized for eco-friendly, alcohol-mediated catalytic transfer hydrodeoxygenation of VAN to MMP. The Ni(10%)/MMT catalyst achieved >99% VAN conversion and 95.2% MMP selectivity using isopropanol (IPA) as a solvent and hydrogen donor[1].

By methylation of homopyrocatechin using dimethyl sulfate and alkali; also by hydrogenation of vanillin.