기본 정보
- 표준 SMILES
CCCc1ccc(O)cc1- InChIKey
KLSLBUSXWBJMEC-UHFFFAOYSA-N- 분자식
- C9H12O
- 평균 분자량
- 136.19 g/mol
- 단동위원소 질량
- 136.088815
개요
4-Propylphenol is an alkylbenzene.
이름 및 식별자
- 우선 이름
- 4-Propylphenol
- IUPAC
- 4-propylphenol
- 영어명
- 4-Propylphenol
- 분자식
- C9H12O
- 분자량
- 136.19
이름 및 동의어
4-PROPYLPHENOL645-56-74-n-Propylphenolp-PropylphenolDihydrochavicolPhenol, 4-propyl-Phenol, p-propyl-1-Hydroxy-4-n-propylbenzeneFEMA No. 3649DTXSID9022100H27VG833JYNSC-65647
이름 더 보기
FEMA 36493POp-propyl-pheno4-propyl-phenoPhenol,4-propyl-Phenol,p-propyl-
DTXCID402100RefChem:100429211-446-2p-n-Propylphenol4-Propyl-phenolp-HydroxypropylbenzeneMFCD00002395NSC 65647
데이터베이스 식별자
- CAS
645-56-7- PubChem CID
- 12580
- DTXSID
DTXSID9022100- ChEMBL
CHEMBL35297- ChEBI
CHEBI:34434- UNII
- H27VG833JY
- EC Number
- 211-446-2
- Nikkaji
- J13.769C
물성
구조 계산 물성
- XLogP
- 3.2
- 극성 표면적
- 20.2 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 1
- 회전 가능 결합 수
- 2
- 무거운 원자 수
- 10
- 형식 전하
- 0
- 복잡도
- 82.7
실험 및 물리화학적 성질
Chemical ClassesOther Classes -> Phenols
SpringerMaterials PropertiesBoiling point
FragrancesFragrance Ingredient (p-Propylphenol) -> IFRA transparency List
LogP
3.20
3.0
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.980-0.986
Flavoring AgentsEU Flavoring substances
Solubility
1.28 mg/mL at 25 °C
insoluble in water; soluble in fat
miscible (in ethanol)
Boiling Point
232.00 to 233.00 °C. @ 760.00 mm Hg
232 °C
Melting Point21 - 22 °C
Refractive Index1.523-1.527
Physical Description
Yellow liquid; mp = 20-22 deg C; [Alfa Aesar MSDS]
Solid
Colourless liquid, phenolic odour
물리화학적 성질
- 녹는점
- 22 °C · 22°C
- 끓는 점
- 232 °C · 232 °C(lit.)
- 밀도
- 0.983 g/mL · 0.983 g/mL at 25 °C(lit.)
- 굴절률
- 20 · n20/D 1.523(lit.)
- FEMA
- 3649 · 3649 | P-PROPYLPHENOL
- 인화점
- 232 °F · 232 °F
- 저장 조건
- Inert atmosphere,Room Temperature
- 산도 계수 (pKa)
- 9.99 · 9.99±0.13(Predicted)
- 물리적 상태
- 액체
- Specific Gravity
- 0.99 · 0.99
- 색상
- 맑은 노란색
- 냄새
- 0.1 % · 프로필렌 글리콜 중 0.10%. 약용 페놀성
- 냄새 유형
- 페놀성
- 생물학적 소스
- synthetic
- 수용성
- 1.427 g/L · 1.427g/L(25℃)
- JECFA Number
- 696 · 696
- BRN
- 1363429 · 1363429
- Henry's Law Constant
- 1.7 · 1.7×100 mol/(m3Pa) at 25℃, Mackay et al. (2006)
- InChI
- 1S/C9H12O/c1-2-3-8-4-6-9(10)7-5-8/h4-7,10H,2-3H2,1H3
- InChIKey
- KLSLBUSXWBJMEC-UHFFFAOYSA-N
- SMILES
- CCCc1ccc(O)cc1
- LogP
- 3.01 · 3.01
- NIST
- 4 · Phenol, 4-propyl-(645-56-7)
- EPA
- p-Propylphenol (645-56-7)
화학적 성질
CLEAR YELLOW LIQUID
안전 및 규제
GHS 분류
GHS Classification
Danger
H314 (91.1%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 1446 reports by companies from 9 notifications to the ECHA C&L Inventory.
유해성 정보
Regulatory Information
Chemical: Phenol, 4-propyl-
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Phenol, 4-propyl-: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationEvaluation - Propyl and butyl phenols
Hazards Summary
Causes zonal hepatitis, kidney changes, and normocytic anemia in oral, repeated-dose studies of rats; [RTECS] Safe when used as a flavoring agent in food; [JECFA] Causes burns; Inhalation may cause corrosive injuries to upper respiratory tract and lungs; Toxic by ingestion; [Alfa Aesar MSDS] See 4-Ethylphenol.
Hazard Classes and CategoriesSkin Corr. 1B (91.1%)
독성 정보
Adverse EffectsOccupational hepatotoxin - Secondary hepatotoxins: the potential for toxic effect in the occupational setting is based on cases of poisoning by human ingestion or animal experimentation.
안전 데이터
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- SM8610000
- ridadr
- UN 3145 8/PG 3
- HS 번호
- 29071900
- risk_code
- 20/21/22-36/37/38
- hazard_code
- Xn
- safety_code
- 26-28-36/37/39-45-36
- 포장분류
- III
- 위험 등급
- 8
- Hazard Classifications
- Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralAquatic Chronic 3Eye Dam. 1Skin Irrit. 2STOT SE 3
- 스토리지 클래스
- 8A - Combustible corrosive hazardous materials
화학 및 산업
약리 정보
Metabolism/Metabolites4-n-Propylphenol has known human metabolites that include (2S,3S,4S,5R)-3,4,5-trihydroxy-6-(4-propylphenoxy)oxane-2-carboxylic acid.
Cellular LocationsMembrane
용도 및 제조
UsesUsed as a flavoring agent; [FDA]
Use Classification
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing InformationPhenol, 4-propyl-: ACTIVE
응용 분야
출처Reported found in rum, malt whiskey and malt.
용도Intermediates of Liquid Crystals
상·하류 제품 정보
상류 원료
하류 제품
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