기본 정보
- CAS
63357-95-9- 표준 SMILES
CCC1CCC(=O)O1- InChIKey
JBFHTYHTHYHCDJ-UHFFFAOYSA-N- 분자식
- C6H10O2
- 평균 분자량
- 114.14 g/mol
- 단동위원소 질량
- 114.06807956
개요
Gamma-caprolactone is a gamma-lactone that is oxolan-2-one substituted by an ethyl group at position 5. It has a role as a human blood serum metabolite.
이름 및 식별자
- 우선 이름
- gamma-Hexalactone
- IUPAC
- 5-ethyloxolan-2-one
- 현지명
- 헥사노락톤(γ-)
- 영어명
- 4-Hexanolide
- 분자식
- C6H10O2
- 분자량
- 114.14
이름 및 동의어
gamma-Caprolactone695-06-7gamma-Hexalactone4-Hexanolidegamma-Hexanolactone6-CaprolactoneTonkalideToukalide2(3H)-Furanone, 5-ethyldihydro-Hexanolide-1,4Hexan-4-olide4-Ethyl-4-butanolide
이름 더 보기
헥사노락톤(γ-)감마-카프로락톤감마-카프로렉톤γ-HexalactoneFEMA 2556γ-Hexalactone5-Ethyldihydrofuran-2(3H)-oneDihydro-5-ethyl-2(3H)-furanone
gamma-Ethylbutyrolactone5-Ethyltetrahydro-2-furanone5-ETHYLDIHYDRO-2(3H)-FURANONEgamma-Ethyl-n-butyrolactoneFEMA No. 2556DTXSID8041298J16NAT1G41NSC-24255
데이터베이스 식별자
- CAS
63357-95-9、695-06-7- PubChem CID
- 12756
- DTXSID
DTXSID8041298- ChEMBL
CHEMBL192458- ChEBI
CHEBI:85235- UNII
- J16NAT1G41
- EC Number
- 211-778-8、804-070-0
- Nikkaji
- J45.665I
물성
구조 계산 물성
- XLogP
- 0.7
- 극성 표면적
- 26.3 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 2
- 회전 가능 결합 수
- 1
- 무거운 원자 수
- 8
- 형식 전하
- 0
- 복잡도
- 98.7
실험 및 물리화학적 성질
Chemical ClassesOther Classes -> Lactones
LipidsFatty Acyls [FA] -> Fatty esters [FA07] -> Lactones [FA0704]
FragrancesFragrance Ingredient (gamma-Hexalactone) -> IFRA transparency List
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density1.020-1.025
Flavoring AgentsEU Flavoring substances
Solubility
slightly
1 ml in 1 ml 95% alcohol (in ethanol)
Boiling Point
100.00 to 102.00 °C. @ 18.00 mm Hg
220 °C
Melting Point-18 °C
Refractive Index1.437-1.442
Physical Description
Colorless liquid; [Alfa Aesar MSDS]
Liquid
colourless to pale yellow liquid with a herbaceous, sweet odour
물리화학적 성질
- 녹는점
- -18 °C · -18°C
- 끓는 점
- 219 °C · 219 °C(lit.)
- 밀도
- 1.023 g/mL · 1.023 g/mL at 25 °C(lit.)
- 증기압
- 2.4 hPa · 2.4hPa at 20℃
- FEMA
- 2556 · 2556 | GAMMA-HEXALACTONE
- 굴절률
- 20 · n20/D 1.439(lit.)
- 인화점
- 209 °F · 209 °F
- 저장 조건
- Sealed in dry,Room Temperature
- 물리적 상태
- 투명한 액체
- 색상
- 무색 내지 거의 무색
- Specific Gravity
- 1.023 · 1.023
- 냄새
- 10 % · 디프로필렌 글리콜 중 10.00%. 허브 코코넛 달콤한 쿠마린 담배
- 냄새 유형
- 통카
- 생물학적 소스
- synthetic
- 수용성
- 77 g/L · 77g/L at 20℃
- JECFA Number
- 223 · 223
- BRN
- 107260 · 107260
- 주요 응용
- 청소용품화장품향료 및 향음식 및 음료개인 위생 관리
- 화장품 원료 기능
- 향수향기
- InChI
- 1S/C6H10O2/c1-2-5-3-4-6(7)8-5/h5H,2-4H2,1H3
- InChIKey
- JBFHTYHTHYHCDJ-UHFFFAOYSA-N
- SMILES
- CCC1CCC(=O)O1
- LogP
- 0.3 at · 0.3 at 20℃
- NIST
- 2 · 2(3H)-Furanone, 5-ethyldihydro-(695-06-7)
- EPA
- 2 · 2(3H)-Furanone, 5-ethyldihydro- (695-06-7)
화학적 성질
4-Hexanolide is colorless liquid. Very slightly soluble in water, soluble in alcohol, Propylene glycol and oils.
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 94.6% (1637 of 1731) of all reports.
Not Classified
Aggregated GHS information provided per 1731 reports by companies from 7 notifications to the ECHA C&L Inventory.
Warning
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
P264+P265, P280, P305+P351+P338, and P337+P317 (click each P-code to see the statement)
유해성 정보
Regulatory Information
Chemical: 2(3H)-Furanone, 5-ethyldihydro-
Regulation (EC) No 1831/2003 (amended)
Status: Active Update: 09-11-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/27467
4-Hexanolide: Does not have an individual approval but may be used under an appropriate group standard
Hazards SummaryA mild skin irritant; [RTECS] Safe when used as a flavoring agent in food; [JECFA] A strong eye irritant; [Alfa Aesar MSDS] See Butyrolactone.
Hazard Classes and Categories
Not Classified
Eye Irrit. 2 (100%)
독성 정보
Adverse EffectsNeurotoxin - Acute solvent syndrome
Toxicity Summary
The existing information was reviewed by the independent Expert Panel for Fragrance Safety and supports the use of γ-Hexalactone as described in this fragrance ingredient safety assessment. Data from read-across analog γ-valerolactone show that γ-hexalactone is not expected to be genotoxic. Data for γ-hexalactone provide a calculated Margin of Exposure (MOE) greater than 100 for the repeated dose toxicity and developmental toxicity endpoints, and data for read-across analog γ-dodecalactone provide a calculated MOE greater than 100 for the fertility endpoint. Data from read-across analog 4-hydroxybutanoic acid lactone show that there are no safety concerns for γ-hexalactone for skin sensitization under the current declared levels of use. γ-hexalactone is not expected to be photoirritating/photoallergenic based on evaluation of the ultraviolet/visible (UV/Vis) spectra. The local respiratory toxicity endpoint was evaluated using the Threshold of Toxicological Concern (TTC) for a Cramer Class I material, and the exposure to γ-hexalactone is below the TTC.
Environmental Fate/Exposure Summary
The existing information was reviewed by the independent Expert Panel for Fragrance Safety and supports the use of γ-Hexalactone as described in this fragrance ingredient safety assessment. It was found not to be Persistent, Bioaccumulative, and Toxic (PBT) as per the International Fragrance Association (IFRA) Environmental Standards. Its risk quotients, based on its current volume of use (VoU) in Europe and North America are less than 1.
안전 데이터
- wgk
- 2
- tsca
- TSCA listed
- rtecs
- LU4220000
- HS 번호
- 29322090
- risk_code
- 36/37/38-36
- hazard_code
- Xi
- safety_code
- 26-36
- 기존화학 물질
- KE-13599
- 위험 참고 사항
- Irritant
- Hazard Classifications
- Eye Irrit. 2
- 스토리지 클래스
- 10 - Combustible liquids
화학 및 산업
용도 및 제조
UsesPermitted for use as an inert ingredient in non-food pesticide products; [EPA] Used as flavoring agent or adjuvant; [FDA]
Household ProductsInformation on 2 consumer products that contain Gamma-Caprolactone 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
General Manufacturing Information2(3H)-Furanone, 5-ethyldihydro-: ACTIVE
응용 분야
개요gamma-Hexalactone has a warm, powerful, herbaceous, sweet odor and a sweet, coumarin-caramel taste. May be prepared by reduction of sorbic acid using Zn, Sn, or SnCl2 and concentrated HCL in acetic acid solution at 85°C; from ethylene oxide and sodio-malonic ester; also from propyl alcohol and methylacrylate in the presence of di-tert-butyl peroxide.
출처Reported found in apple juice, apricot, orange juice, guava, raisin, papaya, peach, pineapple, berries, asparagus, peas, potato, tomato, breads, cheeses, butter, milk, chicken fat, cooked beef, cooked pork, beer, cognac, grape wines, cocoa, tea, filberts, pecans, passion fruit, Japanese plum, beans, mushroom, starfruit, mango, dried fig, prickly pear, licorice, soursop, Cape gooseberry, nectarines, quince, pawpaw and other sources.
용도4-Hexanolide was used as curing agent for diglycidyl ether of bisphenol A with ytterbium triflate as an initiator.
일반 설명γ-Hexalactone is a volatile flavoring compound largely present in food and beverage products, fruits, vegetables, etc.
제조 방법
By reduction of sorbic acid using Zn, Sn or SnCl2 and concentrated HCl in acetic acid solution at 85°C; from ethylene oxide and sodio-malonic ester; also from propyl alcohol and methylacrylate in the presence of di-tert-butyl peroxide
상·하류 제품 정보
상류 원료
하류 제품
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추가 설명
정의4-Hexanolide is a gamma-lactone that is oxolan-2-one substituted by an ethyl group at position 5.
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