홈MCP워크벤치Skills
홈워크벤치알림마이페이지
llms.txt · MCP 가이드개인정보처리방침 · 이용약관 · 지원v1.8.0
  1. 홈
  2. /화합물

4-Propylguaiacol

HCID 17739
새 노트새 반응견적 요청하기
인쇄 미리보기
기본 정보개요이름 및 식별자물성안전 및 규제화학 및 산업관련 반응화합물 노트
부분 구조 검색유사 구조 찾기

기본 정보

CAS
2785-87-7
표준 SMILES
CCCc1ccc(O)c(OC)c1
InChIKey
PXIKRTCSSLJURC-UHFFFAOYSA-N
분자식
C10H14O2
평균 분자량
166.22 g/mol
단동위원소 질량
166.09937969

개요

Dihydroeugenol is a member of phenols and a member of methoxybenzenes.

이름 및 식별자

우선 이름
4-Propylguaiacol
IUPAC
2-methoxy-4-propylphenol
영어명
Dihydroeugenol
분자식
C10H14O2
분자량
166.22

이름 및 동의어

2-METHOXY-4-PROPYLPHENOL2785-87-7Dihydroeugenol4-PropylguaiacolPhenol, 2-methoxy-4-propyl-GuaiacylpropaneCerulignolCoerulignolp-Propylguaiacol4-Propyl-2-methoxyphenolp-n-Propylguaiacol(4-Hydroxy-3-methoxyphenyl)propane
이름 더 보기
FEMA 3598Dihydro Eugeno4-PROPYLGUAICOL
4-Hydroxy-3-methoxypropylbenzene1-Propyl-3-methoxy-4-hydroxybenzene1-(4-Hydroxy-3-methoxyphenyl)propaneFEMA No. 3598DTXSID2047199NSC-53043A3XE712277DTXCID0027199

데이터베이스 식별자

CAS
2785-87-7
PubChem CID
17739
DTXSID
DTXSID2047199
ChEMBL
CHEMBL3186884
ChEBI
CHEBI:167417
UNII
A3XE712277
EC Number
220-499-0
Nikkaji
J15.754F

물성

구조 계산 물성

XLogP
2.2
극성 표면적
29.5 Ų
수소 결합 공여자 수
1
수소 결합 수용자 수
2
회전 가능 결합 수
3
무거운 원자 수
12
형식 전하
0
복잡도
125

실험 및 물리화학적 성질

SpringerMaterials PropertiesBoiling point
FragrancesFragrance Ingredient (2-Methoxy-4-propylphenol) -> IFRA transparency List
LogP2.390
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density1.034-1.040
Flavoring AgentsEU Flavoring substances
Solubility · 2건

slightly soluble in water; soluble in fat

miscible (in ethanol)

Boiling Point · 2건

125.00 to 126.00 °C. @ 14.00 mm Hg

250 °C

Refractive Index1.520-1.525
Physical Description · 2건

Liquid; CBI

Colourless oily liquid, warm, spicy, sweet, and slightly floral balsamic odour

물리화학적 성질

안전 및 규제

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

GHS 분류

GHS Classification · 4건

Warning

H317 (97.9%): May cause an allergic skin reaction [Warning Sensitization, Skin]

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

Aggregated GHS information provided per 1817 reports by companies from 12 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory Information · 5건

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

Commission Regulation (EC) No 1565/2000 (Repealed by Com.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

Phenol, 2-methoxy-4-propyl- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Phenol, 2-methoxy-4-propyl- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)

Status: Active Update: 16-07-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/18941

Phenol, 2-methoxy-4-propyl-: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesSkin Sens. 1 (97.9%)

독성 정보

TreatmentTreat symptomatically and supportively. Do not induce vomiting. (L1610)
Health EffectsDermatitis (A2445).
Exposure RoutesDermal (L1609, A2445) ; eye contact (L1609, A2445) ; inhalation (L1609, A2445) ; oral (L1609, A2445)
Toxicity Summary

화학 및 산업

약리 정보

Cellular LocationsMembrane

용도 및 제조

UsesUsed as flavoring and fragrance ingredient (L1609).
U.S. Production2023: <75,000 lb
Consumer UsesFragrance
Industry UsesFragrance
IFRA Fragrance Standards · 6건

2-Methoxy-4-propylphenol

Phenol, 2-methoxy-4-propyl-; 4-Propyl-ortho-methoxyphenol; 4-Propylguaicol; 5-Propyl-ortho-hydroxyanisole; Dihydroeugenol

IFRA_STD_191.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 7 consumer products that contain Dihydroeugenol 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

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

General Manufacturing Information · 2건

Soap, Cleaning Compound, and Toilet Preparation Manufacturing

Phenol, 2-methoxy-4-propyl-: ACTIVE

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

관련 반응

12건
반응 기록 만들기
HRID 94708 반응식
HRID 94708생성물로Training data from https://doi.org/10.1039/C8SC04228D (2/10)
HRID 602831 반응식
HRID 602831생성물로uspto-grants-2011_03
HRID 625990 반응식
HRID 625990반응물로uspto-grants-2016_04
HRID 625998 반응식
HRID 625998반응물로uspto-grants-2016_04
HRID 1023900 반응식
HRID 1023900반응물로uspto-grants-2014_05
HRID 1023908 반응식
HRID 1023908반응물로uspto-grants-2014_05
HRID 1209768 반응식
HRID 1209768생성물로Training data from https://doi.org/10.1039/C8SC04228D (5/10)
HRID 1635789 반응식
HRID 1635789생성물로uspto-grants-2003_01
1 / 2 페이지

화합물 노트

불러오는 중…

이 페이지에서기본 정보개요이름 및 식별자물성안전 및 규제화학 및 산업관련 반응화합물 노트
더보기
새 노트새 반응견적 요청하기
녹는점
16 °C · 16°C
끓는 점
125 · 125-126 °C14 mm Hg(lit.)
밀도
1.038 g/mL · 1.038 g/mL at 25 °C(lit.)
증기압
3 Pa · 3Pa at 25℃
굴절률
20 · n20/D 1.522(lit.)
FEMA
3598 · 3598 | 2-METHOXY-4-PROPYLPHENOL
인화점
230 °F · >230 °F
저장 조건
2 · 2-8°C, stored under nitrogen
산도 계수 (pKa)
10.04 · 10.04±0.18(Predicted)
냄새
100 %에서 · 100.00%에서. 정향 날카로운 매운 달콤한 페놀 가루 올스파이스
냄새 유형
매운
생물학적 소스
synthetic
수용성
1.1 g/L · 1.1g/L at 20℃
JECFA Number
717 · 717
Henry's Law Constant
4.3 · 4.3×100 mol/(m3Pa) at 25℃, McFall et al. (2020)
주요 응용
향료 및 향
화장품 원료 기능
향수
InChI
1S/C10H14O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h5-7,11H,3-4H2,1-2H3
InChIKey
PXIKRTCSSLJURC-UHFFFAOYSA-N
SMILES
CCCc1ccc(O)c(OC)c1
LogP
2.8 at · 2.8 at 20℃
EPA
2 · Phenol, 2-methoxy-4-propyl- (2785-87-7)

화학적 성질

light yellow liquid

Dihydroeugenol may cause allergic contact dermatitis via two different mechanisms: The poison ivy and the phenolic radical mechanisms (A2445).
Signs and SymptomsChoking, drowsiness, and respiratory disruptions after inhalation; irritation, and reddening of the eyes; skin irritation; queasiness, and stomach aches following ingestion(L1609, MSDS).
Carcinogen ClassificationNo indication of carcinogenicity (not listed by IARC). (L135)
Toxicity DataLD50: 2000.00 mg/kg (Oral, Mouse) (L1609) LD50: 2600.00 mg/kg (Oral, Rat) (L1609) LD50: 310.00 mg/kg (Dermal, Rabbit) (L1609)

안전 데이터

wgk
2
tsca
TSCA listed
rtecs
SL8050000
ridadr
UN 2810 6.1/PG 3
risk_code
24-38
hazard_code
T
safety_code
36/37-45
포장분류
III
위험 등급
6.1(b)
기존화학 물질
KE-23397
Hazard Classifications
Eye Dam. 1Skin Irrit. 2Skin Sens. 1BSTOT SE 3
스토리지 클래스
10 - Combustible liquids

0.13 [Products applied to the lips]

0.039 [Products applied to the axillae]

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

0.73 [Products related to fine fragrances]

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

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

응용 분야 · 4건

개요2-Methoxy-4-propylphenol has a warm, spicy, sweet, and slightly floral balsamic odor. It may be prepared by catalytic reduction of eugenol with a palladium- or platinum-black catalyst.

출처Reported found in rum, smoked fish, cured pork, cognac, malt whiskey, fermented tea, mushroom, rhubarb, dried bonito, cuttlefish and maté.

용도Potential applications include the profile enhancement of smoke flavors, clove, spicy nuances for cinnamon and pepper, vanilla, and fruit nuances.

일반 설명2-Methoxy-4-propylphenol is a volatile phenolic flavor compound identified in Bordeaux wines, liquid smoke, karanda fruit{9 5} and oregano.

제조 방법

By catalytic reduction of eugenol with a palladium- or platinum-black catalyst.

상·하류 제품 정보

상류 원료

Cyclohexene, 4-propyl-(Z)-2-메톡시-4-(프로프-1-에닐)페놀4-프로필사이클로헥산올토실하이드라자이드1-Benzyloxy-2-methoxy-4-propenylbenzene1-Benzyloxy-2-methoxy-4-(1-propenyl)benzene(E)-2-메톡시-4-(프로프-1-에닐)페놀유게놀

하류 제품

부틸포름아미드3,4-디메톡시페놀프로필시클로헥산4-메틸시클로헥산올2,6-Dimethoxyphenol4-Propylphenol4-프로필 벤조산