beta-Damascenone (HCID 5366074)

개요

Beta-damascenone is a cyclic monoterpene ketone that is 2,6,6-trimethylcyclohexa-1,3-diene substituted at position 1 by a crotonoyl group. It has a role as a volatile oil component, a fragrance and a plant metabolite. It is a cyclic monoterpene ketone, an apo carotenoid monoterpenoid and an enone.

이름 및 식별자

우선 이름: beta-Damascenone
IUPAC: (E)-1-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)but-2-en-1-one
현지명: 베타-다마세논
영어명: beta-Damascenone
분자식: C13H18O
분자량: 190.28

이름 및 동의어

beta-Damascenone23726-93-4trans-beta-Damascenonetrans-damascenone(E)-beta-damascenoneFEMA No. 3420(E)-1-(2,6,6-Trimethyl-1,3-cyclohexadien-1-yl)-2-buten-1-oneU66V25TBO04-(2,6,6-Trimethylcyclohexa-1,3-dienyl)but-2-en-4-oneCHEBI:67251DTXSID908852421-[2,6,6-Trimethyl-1,3-cyclohexadien-1-yl]-2E-buten-1-one

이름 더 보기

베타-다마세논(E)-β-DamascenoneB-DAMASCENONEtrans-β-Damascenone1-(2,6,6-TRIMETHYLCYCLOHEXA-1,3-DIENYL)-2-BUTEN-1-ONE(2E)-1-(2,6,6-Trimethyl-1,3-cyclohexadien-1-yl)-2-buten-1-one1-(2,6,6-Trimethylcyclohexa-1,3-dien-1-yl)but-2-en-1-oneDoricenonDoricenone

1-(2,6,6-Trimethyl-1,3-cyclohexadien-1-yl)-2E-buten-1-oneRefChem:567817DTXCID4021397245-833-2245-844-223696-85-7(E)-1-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)but-2-en-1-one.beta.-Damascenone

데이터베이스 식별자

CAS: 23696-85-7、23726-93-4
PubChem CID: 5366074
DTXSID: DTXSID90885242
ChEMBL: CHEMBL3733030
ChEBI: CHEBI:67251
UNII: U66V25TBO0
EC Number: 245-833-2、245-844-2
Nikkaji: J16.558A、J60.974I

물성

구조 계산 물성

XLogP: 3.2
극성 표면적: 17.1 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 1
회전 가능 결합 수: 2
무거운 원자 수: 14
형식 전하: 0
복잡도: 327

실험 및 물리화학적 성질

LipidsLipids -> Prenol Lipids [PR] -> Isoprenoids [PR01] -> C40 isoprenoids (tetraterpenes) [PR0107]

SpringerMaterials PropertiesDielectric constant

FragrancesFragrance Ingredient (1-(2,6,6-Trimethylcyclohexa-1,3-dienyl)-2-buten-1-one) -> IFRA transparency List

Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food

Density0.945-0.952 (20 °C)

Flavoring AgentsEU Flavoring substances

물리화학적 성질

녹는점: 116 · 116-1180C
끓는 점: 116 °C · 116 °C(Press: 13 Torr)
밀도: 0.926 · 0.926±0.06 g/cm3(Predicted)
증기압: 3 Pa · 3Pa at 25℃
저장 조건: Store at room temperature
냄새: 1 % · 디프로필렌 글리콜 중 1.00%. 사과 장미 꿀 담배 달콤한
냄새 유형: 과일 같은
수용성: 188 mg/L · 188mg/L at 20℃
Henry's Law Constant: 3.2 · 3.2×10-1 mol/(m3Pa) at 25℃, Wieland et al. (2015)
화장품 원료 기능: 향기향수
LogP: 3.4 at · 3.4 at 25℃
NIST: 2 · 2-Buten-1-one, 1-(2,6,6-trimethyl-1,3-cyclohexadien-1-yl)-, (e)-(23726-93-4)
EPA: 2 · 2-Buten-1-one, 1-(2,6,6-trimethyl-1,3-cyclohexadien-1-yl)-, (2E)- (23726-93-4)

화학적 성질 · 1건

beta-Damascenone is a constituent of Bulgarian rose oil, to the flavor of which it contributes an important role although it is only present at a concentration of 0.05%. It is used in small quantities in flavor and perfume compositions to impart naturalness and brilliance.

안전 및 규제

GHS 분류

GHS Classification · 6건

Warning

H315 (69.9%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P272, P273, P280, P302+P352, P321, P332+P317, P333+P317, P362+P364, P391, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 1954 reports by companies from 12 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Warning

H315 (33.9%): Causes skin irritation [Warning Skin corrosion/irritation]

유해성 정보

Regulatory Information · 5건

Chemical: 2-Buten-1-one, 1-(2,6,6-trimethyl-1,3-cyclohexadien-1-yl)-

Regulation (EC) No 1831/2003 (amended)

2-Buten-1-one, 1-(2,6,6-trimethyl-1,3-cyclohexadien-1-yl)- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 2-Buten-1-one, 1-(2,6,6-trimethyl-1,3-cyclohexadien-1-yl)- 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)

REACH registered substance: (E)-1-(2,6,6-trimethyl-1,3-cyclohexadien-1-yl)-2-buten-1-one (EC: 245-844-2)

2-Buten-1-one, 1-(2,6,6-trimethyl-1,3-cyclohexadien-1-yl)-: Does not have an individual approval but may be used under an appropriate group standard

Other Safety InformationIMAP assessments - Damascones: Human health tier II assessment

Hazard Classes and Categories · 3건

Skin Irrit. 2 (69.9%)

Skin Irrit. 2 (33.9%)

Skin sensitisation - category 1

안전 데이터

tsca: TSCA listed
기존화학 물질: KE-34443

화학 및 산업

약리 정보

Cellular LocationsMembrane

용도 및 제조

U.S. Production2023: <50,000 lb

Consumer UsesFragrance

Household ProductsInformation on 10 consumer products that contain Rose Ketone-4 in the following categories is provided:

Use Classification · 3건

Fragrance Ingredients

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavoring Agents -> JECFA Flavorings Index

General Manufacturing Information · 2건

2-Buten-1-one, 1-(2,6,6-trimethyl-1,3-cyclohexadien-1-yl)-: ACTIVE

2-Buten-1-one, 1-(2,6,6-trimethyl-1,3-cyclohexadien-1-yl)-, (2E)-: ACTIVE

응용 분야

용도A terpenic ketone; odorant in fruits, vegetables, honey, wine and beer

상·하류 제품 정보

상류 원료

로즈케톤-4 시트랄 다마세논 2-Buten-1-one, 1-(4-hydroxy-2,6,6-trimethyl-1-cyclohexen-1-yl)-, (2E)-2,2,6-트리메틸사이클로헥사논 (2E)-1-[3-(Acetyloxy)-2,6,6-trimethyl-1-cyclohexen-1-yl]-2-buten-1-one 1-[3-(Acetyloxy)-2,6,6-trimethyl-1-cyclohexen-1-yl]-3-methoxy-1-butanone

공급사42 곳

湖北永阔科技有限公司027-59223108 15972152991 · [email protected]

杭州品高化工有限公司0571-87658025 · [email protected]

江苏艾康生物医药研发有限公司025-66061636 19370895928 · [email protected]

浙江珲达生物科技有限公司0571-89903022 18679456698 · [email protected]

江苏普乐司生物科技有限公司0513-66017706 18551496367 · [email protected]

연결된 노트

불러오는 중…

베타-다마세논

기본 정보

개요