γ-발레로 락톤
Gamma-Valerolactone
기본 정보
- CAS
108-29-2- 표준 SMILES
CC1CCC(=O)O1- InChIKey
GAEKPEKOJKCEMS-UHFFFAOYSA-N- 분자식
- C5H8O2
- 평균 분자량
- 100.12 g/mol
- 단동위원소 질량
- 100.0524295
개요
Gamma-valerolactone is a clear, colorless, mobile liquid. pH (anhydrous): 7.0. pH (10% solution in distilled water): 4.2. (NTP, 1992)
이름 및 식별자
- 우선 이름
- Gamma-Valerolactone
- IUPAC
- 5-methyloxolan-2-one
- 현지명
- γ-발레로 락톤
- 영어명
- γ-Valerolactone
- 분자식
- C5H8O2
- 분자량
- 100.12
이름 및 동의어
gamma-Valerolactone108-29-24-Pentanolide4-Valerolactonegamma-Pentalactone4-Hydroxypentanoic acid lactone4-Hydroxyvaleric acid lactone2(3H)-Furanone, dihydro-5-methyl-4-Methyl-gamma-butyrolactonegamma-Methyl-gamma-butyrolactone4-Methyl-4-hydroxybutanoic acid lactoneDIHYDRO-5-METHYL-2(3H)-FURANONE
이름 더 보기
γ-발레로 락톤5-Methyldihydrofuran-2(3H)-oneγ-PentalactoneFEMA 31035-methyl-dihydro-furan-2-oneγ-ValeroactoneG-VALEROLACTONE
5-Methyltetrahydro-2-furanoneFEMA No. 3103DTXSID00476185-Methyldihydro-2(3H)-furanoneValeric acid, 4-hydroxy-, gamma-lactonePentanoic acid, 4-hydroxy-, gamma-lactoneO7056XK37XDihydro-5-methylfuran-2(3H)-one
데이터베이스 식별자
- CAS
108-29-2、57129-69-8- PubChem CID
- 7921
- DTXSID
DTXSID0047618- ChEMBL
CHEMBL195593- ChEBI
CHEBI:48569- UNII
- O7056XK37X
- EC Number
- 203-569-5
- Nikkaji
- J5.072E
물성
구조 계산 물성
- XLogP
- 0.6
- 극성 표면적
- 26.3 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 2
- 회전 가능 결합 수
- 0
- 무거운 원자 수
- 7
- 형식 전하
- 0
- 복잡도
- 88.1
실험 및 물리화학적 성질
Chemical ClassesOther Classes -> Lactones
LipidsFatty Acyls [FA] -> Fatty esters [FA07] -> Lactones [FA0704]
FragrancesFragrance Ingredient (gamma-Valerolactone) -> IFRA transparency List
LogP-0.270
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density
1.057 at 68 °F (NTP, 1992) - Denser than water; will sink
1.047-1.054
Flavoring AgentsEU Flavoring substances
Solubility
greater than or equal to 100 mg/mL at 72 °F (NTP, 1992)
miscible with alcohol, most fixed oils and water
(in ethanol)
Flash Point178 °F (NTP, 1992)
Boiling Point
405 to 406 °F at 760 mmHg (NTP, 1992)
207.00 to 208.00 °C. @ 760.00 mm Hg
207 °C
Melting Point
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
This chemical does not meet GHS hazard criteria for 96.7% (1420 of 1469) of all reports.
Not Classified
Aggregated GHS information provided per 1469 reports by companies from 9 notifications to the ECHA C&L Inventory.
유해성 정보
Regulatory Information
Chemical: 2(3H)-Furanone, dihydro-5-methyl-
Regulation (EC) No 1831/2003 (amended)
Status: Active Update: 15-10-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/33023
2(3H)-Furanone, dihydro-5-methyl-: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - 2(3H)-Furanone, dihydro-5-methyl-: Environment tier I assessment
DOT LabelFlammable Liquid
Fire HazardsThis chemical is combustible. (NTP, 1992)
Health HazardsSYMPTOMS: Symptoms of exposure to this compound may include irritation of the skin, eyes, mucous membranes and upper respiratory tract.
Hazards Summary
A mild skin irritant; Causes general anesthesia in oral lethal-dose studies of rabbits and rats; [RTECS] A skin, eye, mucous membrane, and upper respiratory tract irritant; [NTP] Safe when used as a flavoring agent in food; [JECFA] An irritant; [Alfa Aesar MSDS] See Butyrolactones.
Reactive GroupEsters, Sulfate Esters, Phosphate Esters, Thiophosphate Esters, and Borate Esters
Reactivity Profile
화학 및 산업
약리 정보
Cellular LocationsCytoplasm
용도 및 제조
Uses
A metabolite of n-hexane; [ChemIDplus] Used as flavoring agent or adjuvant; [FDA] A constituent of crude polyligneous acid; Used in dye bathes (coupling agent), brake fluid, cutting oils, and as a solvent for adhesives, insecticides, and lacquers; [NTP]
Metal Machining [Category: Heat or Machine]
Household ProductsInformation on 2 consumer products that contain Gamma-Valerolactone in the following categories is provided:
Use Classification
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
General Manufacturing Information2(3H)-Furanone, dihydro-5-methyl-: ACTIVE
응용 분야
개요γ-Valerolactone (Item No. 28240) is an analytical reference standard categorized as a prodrug form of γ-hydroxyvaleric acid (GHV; ). This product is intended for research and forensic applications.
출처Reported found in boiled beef, beef fat, beer, cacao, Swiss cheese, ground and roasted coffee, roasted filberts, milk fat, dried mushroom, peach, roasted peanuts, heated pork fat, black tea and yogurt. Also reported found in peach, strawberry jam, tomato, wheaten bread, Gruyere cheese, heated butter, cooked beef, white wine, red wine, coffee and Bourbon vanilla.
용도γ-Valerolactone is a naturally occurring chemical found in fruits and is frequently used as a food additive. It can be converted to liquid alkenes which can be used as transportation fuels. γ-Valerolactone is widely used in dye baths (coupling agent), brake fluids, cutting oils, and as solvent for adhesives, insecticides, and lacquers.
관련 반응
75건
화합물 노트
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