기본 정보
- 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
이름 더 보기
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
Density
1.057 at 68 °F (NTP, 1992) - Denser than water; will sink
1.047-1.054
Solubility
greater than or equal to 100 mg/mL at 72 °F (NTP, 1992)
miscible with alcohol, most fixed oils and water
(in ethanol)
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
-24 °F (NTP, 1992)
-31 °C
물리화학적 성질
- 녹는점
- 31 °C · −31 °C(lit.)
- 끓는 점
- 207 · 207-208 °C(lit.)
- 밀도
- 1.05 g/mL · 1.05 g/mL at 25 °C(lit.)
- 증기 밀도
- 3.45 · 3.45 (vs air)
- 증기압
- 30 · 30-44Pa at 20-25℃
- 굴절률
- 20 · n20/D 1.432(lit.)
- FEMA
- 3103 · 3103 | GAMMA-VALEROLACTONE
- 인화점
- 204.8 °F · 204.8 °F
- 저장 조건
- Sealed in dry,Room Temperature
- 용해도
- 클로로포름, 메탄올에 용해됨
- 물리적 상태
- 액체
- 색상
- 무색의
- 수소이온지수(pH)
- 7 · 7 (H2O, 20℃)
- 냄새
- 100 %에서 · 100.00%에서. 허브 달콤한 따뜻한 담배 코코아 우디
- 냄새 유형
- 약초
- 생물학적 소스
- synthetic
- 수용성
- 혼용 가능
- JECFA Number
- 220 · 220
- BRN
- 80420 · 80420
- Dielectric constant
- 36.14 · 36.140000000000001
- 주요 응용
- 향료 및 향
- 화장품 원료 기능
- 향수
- InChI
- 1S/C5H8O2/c1-4-2-3-5(6)7-4/h4H,2-3H2,1H3
- InChIKey
- GAEKPEKOJKCEMS-UHFFFAOYSA-N
- SMILES
- CC1CCC(=O)O1
- LogP
- -0.27 · -0.27
- NIST
- 2 · 2(3H)-Furanone, dihydro-5-methyl-(108-29-2)
- EPA
- 2 · 2(3H)-Furanone, dihydro-5-methyl- (108-29-2)
화학적 성질
γ-Valerolactone has a sweet, herbaceous odor.
안전 및 규제
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
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.
Reactivity Profile
GAMMA-VALEROLACTONE is an ester. Esters react with acids to liberate heat along with alcohols and acids. Strong oxidizing acids may cause a vigorous reaction that is sufficiently exothermic to ignite the reaction products. Heat is also generated by the interaction of esters with caustic solutions. Flammable hydrogen is generated by mixing esters with alkali metals and hydrides. This chemical is incompatible with strong oxidizers. (NTP, 1992). This chemical is incompatible with strong oxidizing agents. It is also incompatible with strong acids, strong bases and strong reducing agents. (NTP, 1992).
안전 및 보호
First Aid
EYES: First check the victim for contact lenses and remove if present. Flush victim's eyes with water or normal saline solution for 20 to 30 minutes while simultaneously calling a hospital or poison control center. Do not put any ointments, oils, or medication in the victim's eyes without specific instructions from a physician. IMMEDIATELY transport the victim after flushing eyes to a hospital even if no symptoms (such as redness or irritation) develop.
Nonfire Spill Response
SMALL SPILLS AND LEAKAGE: If you should spill this chemical, use absorbent paper to pick up all liquid spill material. Seal the absorbent paper, as well as any of your clothing which may be contaminated, in a vapor-tight plastic bag for eventual disposal. Wash any surfaces you may have contaminated with a soap and water solution. Do not reenter the contaminated area until the Safety Officer (or other responsible person) has verified that the area has been properly cleaned.
Personal Protective Equipment (PPE)
RECOMMENDED RESPIRATOR: Where the neat test chemical is weighed and diluted, wear a NIOSH-approved half face respirator equipped with an organic vapor/acid gas cartridge (specific for organic vapors, HCl, acid gas and SO2) with a dust/mist filter. (NTP, 1992)
독성 정보
안전 데이터
- wgk
- 2
- tsca
- TSCA listed
- rtecs
- LU3580000
- HS 번호
- 29322980
- risk_code
- 36-36/37/38
- hazard_code
- Xi
- safety_code
- 39-26-37/39
- 기존화학 물질
- KE-23670
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2
- 스토리지 클래스
- 10 - Combustible liquids
화학 및 산업
약리 정보
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]
Use Classification
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
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.
일반 설명γ-Valerolactone(GVL) is a dipolar aprotic, bio-based, fully degradable, non-toxic green solvent and has been aligned with "Safer Solvent and Auxiliaries"," Use of Renewable Feedstocks and Design for Degradation".
일반 설명γ-Valerolactone has been identified as one of the volatile flavor constituents in mango and honey.
제조 방법
By reduction of levulinic acid followed by cyclization.
상·하류 제품 정보
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