옥탄올락톤

gamma-Octalactone

HCID 7704

기본 정보

CAS: 104-50-7
표준 SMILES: CCCCC1CCC(=O)O1
InChIKey: IPBFYZQJXZJBFQ-UHFFFAOYSA-N
분자식: C8H14O2
평균 분자량: 142.2 g/mol
단동위원소 질량: 142.09937969

개요

Gamma-octalactone is a gamma-lactone that is oxolan-2-one substituted by a butyl group at position 5. It is a volatile compound found in peaches, mangoes, beef and ham. It has a role as an insect attractant, a flavouring agent, a mammalian metabolite, a mouse metabolite, a plant metabolite and a fungal metabolite. It is a volatile organic compound, a gamma-lactone and a tetrahydrofuranone.

이름 및 식별자

우선 이름: gamma-Octalactone
IUPAC: 5-butyloxolan-2-one
현지명: 옥탄올락톤
영어명: gamma-Octanoic lactone
분자식: C8H14O2
분자량: 142.2

이름 및 동의어

GAMMA-OCTALACTONE104-50-74-Octanolide5-butyloxolan-2-one4-Hydroxyoctanoic acid lactone2(3H)-Furanone, 5-butyldihydro-5-Butyldihydro-2(3H)-furanone8-Oxo-5-octanolideOctanoic acid, gamma lactonegamma-Butyl-gamma-butyrolactonegamma-N-Butyl-gamma-butyrolactoneFEMA No. 2796

이름 더 보기

옥탄올락톤감마-옥탄산 락톤γ-Octalactoneγ-OctalactoneΓ-OCTALACTONEγ-octanoic lactonegama-OctalactoneFEMA 2796

DTXSID1047609UHD6M52X0KNSC-24270NSC-26509DTXCID9027609CHEBI:145738RefChem:639598203-208-1

데이터베이스 식별자

CAS: 104-50-7
PubChem CID: 7704
DTXSID: DTXSID1047609
ChEMBL: CHEMBL3559967
ChEBI: CHEBI:145738
UNII: UHD6M52X0K
EC Number: 203-208-1
Nikkaji: J69.811C

물성

구조 계산 물성

XLogP: 1.6
극성 표면적: 26.3 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 2
회전 가능 결합 수: 3
무거운 원자 수: 10
형식 전하: 0
복잡도: 120

실험 및 물리화학적 성질

Chemical ClassesOther Classes -> Lactones

LipidsFatty Acyls [FA] -> Fatty esters [FA07] -> Lactones [FA0704]

FragrancesFragrance Ingredient (gamma-Octalactone) -> IFRA transparency List

Food Additives · 2건

FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food

Food

Density0.970-0.980

Flavoring AgentsEU Flavoring substances

물리화학적 성질

녹는점: 91 °C · 91 °C(Solv: ethanol (64-17-5))
끓는 점: 234 °C · 234 °C(lit.)
밀도: 0.981 g/mL · 0.981 g/mL at 25 °C(lit.)
증기압: 1 hPa · 1hPa at 20℃
굴절률: 20 · n20/D 1.444(lit.)
FEMA: 2796 · 2796 | GAMMA-OCTALACTONE
인화점: 230 °F · >230 °F
저장 조건: Sealed in dry,Room Temperature
물리적 상태: 액체
색상: 무색의
냄새: 코코넛 냄새
냄새 유형: 코코넛
생물학적 소스: synthetic
수용성: 5.6 · 5.6-8.096g/L at 20℃
JECFA Number: 226 · 226
주요 응용: 향료 및 향
화장품 원료 기능: 향수
InChI: 1S/C8H14O2/c1-2-3-4-7-5-6-8(9)10-7/h7H,2-6H2,1H3
InChIKey: IPBFYZQJXZJBFQ-UHFFFAOYSA-N
SMILES: CCCCC1CCC(=O)O1
LogP: 1.5 · 1.5-1.89 at 20-25℃
NIST: 2 · 2(3H)-furanone, 5-butyldihydro-(104-50-7)
EPA: 2 · 2(3H)-Furanone, 5-butyldihydro- (104-50-7)

화학적 성질

gamma-Octanoic lactone occurs as an aroma constituent in many processed and unprocessed foods. It is a pale yellow liquid with a fruity/coconut-like odor and is used both in aroma compositions and in heavy blossom perfumes.

안전 및 규제

안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.

GHS 분류

GHS Classification · 3건

This chemical does not meet GHS hazard criteria for 92.8% (1616 of 1742) of all reports.

Not Classified

Aggregated GHS information provided per 1742 reports by companies from 9 notifications to the ECHA C&L Inventory.

유해성 정보

Regulatory Information · 5건

Chemical: 2(3H)-Furanone, 5-butyldihydro-

Regulation (EC) No 1831/2003 (amended)

2(3H)-Furanone, 5-butyldihydro- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 2(3H)-Furanone, 5-butyldihydro- 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: 10-03-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/27548

2(3H)-Furanone, 5-butyldihydro-: Does not have an individual approval but may be used under an appropriate group standard

Hazards SummaryA moderate skin irritant; [RTECS] Safe when used as a flavoring agent in food; [JECFA] A skin and strong eye irritant; [Alfa Aesar MSDS] See Butyrolactone. See gamma-Nonalactone.

Hazard Classes and CategoriesNot Classified

독성 정보

Adverse EffectsNeurotoxin - Acute solvent syndrome

안전 데이터

wgk: 1
tsca: TSCA listed
rtecs: LU3562000
독성: LD50 orl-rat: 4400 mg/kg FCTXAV 14,821,76
HS 번호: 29322090
risk_code: 38
hazard_code: Xi
safety_code: 26-37/39-36/37/39
기존화학 물질: KE-04275
스토리지 클래스: 10 - Combustible liquids

화학 및 산업

약리 정보

Cellular LocationsCytoplasm

용도 및 제조

UsesUsed as flavoring agent or adjuvant; [FDA]

U.S. Production2023: 7,000,000 - <8,500,000 lb

Consumer UsesFragrance

Industry UsesFragrance

Household ProductsInformation on 20 consumer products that contain Gamma-Octalactone in the following categories is provided:

Use Classification · 3건

Fragrance Ingredients

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavoring Agents -> JECFA Flavorings Index

응용 분야 · 4건

개요y-Octalactone has a strong, fruity odor reminiscent of coconut with a very sweet taste. This substance may be prepared synthetically from epoxy-1,2-hexane and sodio-malonic ester; after saponification the oxyacid is extracted with ether and is lactonized.

출처Reported found in apricot, peach, blue cheese, butter, cooked chicken and cooked pork, licorice, milk, raspberry, roasted barley, and roasted filbert.

용도(Gamma)-Octalactone is a synthetic flavoring agent that is a stable, colorless to slightly yellow liquid of peach odor. It should be stored in glass or tin containers. It is used in flavors for peach with applications in baked goods, candy, and ice cream at 5–17 ppm.

일반 설명γ--Octalactone is one of the flavor constituents of peaches, oranges and sweet fortified wines.

상·하류 제품 정보

상류 원료

에폭시헥산(1,2-)

공급사100 곳

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

Shandong chuangyingchemical Co., Ltd.18853181302 · [email protected]

武汉欣扬瑞和化学科技有限公司13720274133 · [email protected]

武汉欣扬瑞和化学科技有限公司153-07155313 15307155313 · [email protected]

화합물 노트

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기본 정보

CAS: 104-50-7
표준 SMILES: CCCCC1CCC(=O)O1
InChIKey: IPBFYZQJXZJBFQ-UHFFFAOYSA-N
분자식: C8H14O2
평균 분자량: 142.2 g/mol
단동위원소 질량: 142.09937969

개요