기본 정보
- 표준 SMILES
CC(=O)CCC(=O)O- InChIKey
JOOXCMJARBKPKM-UHFFFAOYSA-N- 분자식
- C5H8O3
- 평균 분자량
- 116.11 g/mol
- 단동위원소 질량
- 116.04734412
개요
4-oxopentanoic acid is an oxopentanoic acid with the oxo group in the 4-position. It has a role as a plant metabolite. It is an oxopentanoic acid and a straight-chain saturated fatty acid. It is a conjugate acid of a 4-oxopentanoate.
이름 및 식별자
- 우선 이름
- Levulinic Acid
- IUPAC
- 4-oxopentanoic acid
- 현지명
- 리브린산
- 영어명
- Levulinic acid
- 분자식
- C5H8O3
- 분자량
- 116.12
이름 및 동의어
LEVULINIC ACID4-Oxopentanoic acid123-76-2Laevulinic acidPentanoic acid, 4-oxo-4-Oxovaleric acidLevulic acid4-Ketovaleric acidgamma-Ketovaleric acidLEVAAcetopropionic acidLevulinsaeure
이름 더 보기
4-옥소펜탄산β-아세트프로피온산β-아세틸프로피온산레브린산γ-케토길초산레불린산리브린산레불리닉애씨드레불린산LAlevulinicAcetylpropionic acidFEMA 26272-KETOVALERIC ACID
Laevulic acidbeta-Acetylpropionic acidAcidum laevulinicumFEMA No. 2627DTXSID8021648RYX5QG61EINSC-3716DTXCID701648
데이터베이스 식별자
- CAS
123-76-2- PubChem CID
- 11579
- DTXSID
DTXSID8021648- ChEMBL
CHEMBL1235931- ChEBI
CHEBI:45630- UNII
- RYX5QG61EI
- EC Number
- 204-649-2
- Nikkaji
- J10.067F
물성
구조 계산 물성
- XLogP
- -0.5
- 극성 표면적
- 54.4 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 3
- 회전 가능 결합 수
- 3
- 무거운 원자 수
- 8
- 형식 전하
- 0
- 복잡도
- 106
실험 및 물리화학적 성질
Chemical ClassesOther Classes -> Organic Acids
DrugsPharmaceuticals -> Listed in ZINC15
LipidsFatty Acyls [FA] -> Fatty Acids and Conjugates [FA01] -> Oxo fatty acids [FA0106]
Cosmetics
Cosmetic ingredients (Levulinic Acid) -> CIR (Cosmetic Ingredient Review)
Skin conditioning
SpringerMaterials PropertiesBoiling point
FragrancesFragrance Ingredient (Levulinic acid) -> IFRA transparency List
LogP
-0.49
-0.49
Food AdditivesFLAVOR ENHANCER, FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density1.136-1.147 (20 °C)
Flavoring AgentsEU Flavoring substances
Solubility
soluble in water, alcohol, and oil
1 mL in 1 mL 95% alcohol (in ethanol)
Boiling Point
245.00 to 246.00 °C. @ 760.00 mm Hg
245 °C
물리화학적 성질
- 녹는점
- 30 · 30-33 °C (lit.)
- 끓는 점
- 245 · 245-246 °C (lit.)
- 밀도
- 1.134 g/mL · 1.134 g/mL at 25 °C (lit.)
- 증기압
- 1 mm · 1 mm Hg ( 102 °C)
- 굴절률
- 20 · n20/D 1.439(lit.)
- FEMA
- 2627 · 2627 | LEVULINIC ACID
- 인화점
- 280 °F · 280 °F
- 저장 조건
- 30 °C · Store below +30°C.
- 용해도
- 675 g/l · 675g/l
- 물리적 상태
- 녹은 후에 액체
- 산도 계수 (pKa)
- 4.65 · pKa 4.65(H2O,t = 25,c=0.03-0.001) (Uncertain)
- 색상
- 맑은 노란색
- 냄새
- 100 %에서 · 100.00%에서. 달콤한 카라멜 산성 아세토인 버터리
- 냄새 유형
- 캐러멜 같은
- 생물학적 소스
- synthetic
- 수용성
- 물에 용해됩니다(20°C에서 675g/L).
- Merck
- 14 · 14,5472
- JECFA Number
- 606 · 606
- BRN
- 506796 · 506796
- 주요 응용
- 청소용품화장품향료 및 향음식 및 음료개인 위생 관리
- 화장품 원료 기능
- 향수피부 컨디셔닝
- InChI
- 1S/C5H8O3/c1-4(6)2-3-5(7)8/h2-3H2,1H3,(H,7,8)
- InChIKey
- JOOXCMJARBKPKM-UHFFFAOYSA-N
- SMILES
- CC(=O)CCC(O)=O
- LogP
- -0.498 · -0.498
- 표면장력
- 42.53 mN/m · 42.53mN/m at 298.15K
- NIST
- 4 · Pentanoic acid, 4-oxo-(123-76-2)
- EPA
- Levulinic acid (123-76-2)
화학적 성질
Levulinic acid has a tart, whiskey taste.
안전 및 규제
GHS 분류
GHS Classification
Danger
H302 (99.9%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P272, P280, P301+P317, P302+P352, P305+P351+P338, P305+P354+P338, P317, 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 1892 reports by companies from 16 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Regulatory Information
Chemical: Pentanoic acid, 4-oxo-
Regulation (EC) No 1831/2003 (amended)
Pentanoic acid, 4-oxo- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Pentanoic acid, 4-oxo- 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: 06-04-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/17335
Levulinic acid: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationEvaluation - Chemicals that are unlikely to require further regulation to manage risks to environment
Hazards SummaryA moderate skin irritant; [RTECS] Safe when used as a flavoring agent in food; [JECFA] A skin and strong eye irritant; Harmful by ingestion; [Sigma-Aldrich MSDS]
Hazard Classes and CategoriesAcute Tox. 4 (99.9%)
독성 정보
Toxicity SummarySafe in the present practices of use and concentration. Ingredient, concentration, and use information are available in documents discoverable at https://cir-reports.cir-safety.org
안전 데이터
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- OI1575000
- ridadr
- 3261
- 독성
- LD50 orally in Rabbit: 1850 mg/kg LD50 dermal Rabbit > 5000 mg/kg
- HS 번호
- 29183000
- risk_code
- 22-36/37/38-34-R34-R22
- hazard_code
- Xn,C
- safety_code
- 26-45-36/37/39-S45-S36/37/39-S26
- 포장분류
- III
- 위험 등급
- 8
- 기존화학 물질
- KE-27628
- Hazard Classifications
- Acute Tox. 4 OralEye Dam. 1Skin Sens. 1
- 스토리지 클래스
- 13 - Non Combustible Solids
화학 및 산업
약리 정보
MeSH Pharmacological ClassificationCompounds or agents that combine with an enzyme in such a manner as to prevent the normal substrate-enzyme combination and the catalytic reaction.
Tissue LocationsNeuron
Cellular LocationsCytoplasm
용도 및 제조
Uses
CIR ingredient: Levulinic Acid
Used to make nylon, synthetic rubber, plastic, and medicinals; [Merck Index] Used as a flavoring agent; [FDA] Used to flavor animal feeds; [ExPub: EFSA - FEEDAP]
Farming (Feed Additives) [Category: Industry]
U.S. Production2023: 50,000 - <250,000 lb
Consumer UsesIntermediate
Industry UsesLaboratory chemicals
Household ProductsInformation on 1 consumer products that contain Levulinic Acid in the following categories is provided:
Use Classification
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
Plastics Material and Resin Manufacturing
Pentanoic acid, 4-oxo-: ACTIVE
응용 분야
개요Levulinic acid has a tart, whiskey taste. It may be synthesized by the action of more or less concentrated HCL on sucrose, glucose, or fructose; hence, its reported presence in caramels.
출처Reported found in papaya, wheat bread, rice, sake and Chinese quince.
용도Levulinic acid may be used as an analytical reference standard for the quantification of the analyte in the following:Soy sauce using liquid chromatography coupled to mass spectrometry (LC–MS).Liquid food samples using gas chromatography with flame ionization detection (GC-FID).
일반 설명Levulinic acid, an organic acid, is mainly used as a cigarette additive.
제조 방법
By action of more or less concentrated HCl on sucrose, glucose or fructose; hence, its reported presence in caramels.
상·하류 제품 정보
상류 원료
하류 제품
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