Bourgeonal (HCID 64832)

이름 및 식별자

우선 이름: Bourgeonal
IUPAC: 3-(4-tert-butylphenyl)propanal
현지명: 부르지오날
영어명: BOURGEONAL
분자식: C13H18O
분자량: 190.28

이름 및 동의어

Bourgeonal3-(4-tert-butylphenyl)propanal18127-01-0Benzenepropanal, 4-(1,1-dimethylethyl)-DTXSID6044808H3XVS6E70VDTXCID4024808RefChem:121158242-016-23-(4-(tert-Butyl)phenyl)propanal4-(1,1-Dimethylethyl)benzenepropanalp-tert-Butyldihydrocinnamaldehyde

이름 더 보기

부르지오날3-(4-tert-부틸페닐)프로피온4-터트-부틸다이하이드로신남알데하이드3-(4-tert-Butylphenyl)propionaldehydBoesenbergialBourgeonal (>Einecs 242-016-2

3-(4-tert-Butylphenyl)propionaldehydep-tert-Butylhydrocinnamic aldehydeMFCD00169819BRN 2439407Bourgeonal (>90%)3-(4-tert-Butylphenyl)propanal #3-(4-tert-Butyl-phenyl)propionaldehyde3-(4-tert-butyl-phenyl)-propionaldehyde

데이터베이스 식별자

CAS: 18127-01-0
PubChem CID: 64832
DTXSID: DTXSID6044808
ChEMBL: CHEMBL3183621
UNII: H3XVS6E70V
EC Number: 242-016-2
Nikkaji: J260.882K

물성

구조 계산 물성

XLogP: 3.3
극성 표면적: 17.1 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 1
회전 가능 결합 수: 4
무거운 원자 수: 14
형식 전하: 0
복잡도: 170

실험 및 물리화학적 성질

FragrancesFragrance Ingredient (p-tert-Butyldihydrocinnamaldehyde) -> IFRA transparency List

Endocrine DisruptorsPotential endocrine disrupting compound

Physical DescriptionLiquid

Collision Cross Section93.4 Å² [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Dataset: TOXCAST; Source Identifier: DTXSID6044808]

물리화학적 성질

끓는 점: 265.8 °C · 265.8°C (rough estimate)
밀도: 0.959 · 0.959
증기압: 0.2 Pa · 0.2Pa at 20℃
굴절률: 1.51 · 1.5100
저장 조건: Refrigerator, Under Inert Atmosphere
용해도: 클로로포름, DMSO, 에틸아세테이트에 용해됨
물리적 상태: 무색 오일.
색상: 무색
냄새: 10 % · 디프로필렌 글리콜 중 10.00%. 신선한 물 꽃 시클라멘 달콤한
냄새 유형: 꽃향기
수용성: 132 mg/L · 132mg/L at 20℃
Henry's Law Constant: 1.1 · 1.1×100 mol/(m3Pa) at 25℃, Dupeux et al. (2022)
안정성: 공기에 민감한
화장품 원료 기능: 향수
InChI: 1S/C13H18O/c1-13(2,3)12-8-6-11(7-9-12)5-4-10-14/h6-10H,4-5H2,1-3H3
InChIKey: FZJUFJKVIYFBSY-UHFFFAOYSA-N
SMILES: CC(C)(C)c1ccc(CCC=O)cc1
LogP: 3.2 · 3.2
EPA: 4 · Benzenepropanal, 4-(1,1-dimethylethyl)- (18127-01-0)

화학적 성질 · 1건

BOURGEONAL is a colorless to pale yellow liquid with a powerful green, aquatic, aldehydic, lily of the valley odor. It is recommended for use in toiletries and alcoholic fragrances, but also for use in soaps and detergents. 3-[4-(1,1-Dimethylethyl)phenyl]propanal can be prepared from 4-tert-butylbenzaldehyde by aldol reaction with acetaldehyde and subsequent selective hydrogenation of the double bond of the resulting 4-tert-butylcinnamaldehyde or by reaction of tert-butylbenzene with acrolein diacetate in the presence of a Lewis catalyst and saponification of the resulting 3-[4-(1,1-dimethylethyl)phenyl]-1 (cipher)-propen-1-yl acetate.

안전 및 규제

GHS 분류

GHS Classification · 6건

This chemical does not meet GHS hazard criteria for 0.2% (3 of 1613) of reports.

Danger

H301 (19.2%): Toxic if swallowed [Danger Acute toxicity, oral]

P203, P260, P261, P264, P270, P272, P273, P280, P301+P316, P302+P352, P318, P319, P321, P330, P332+P317, P333+P317, P362+P364, P391, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 1613 reports by companies from 35 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Danger

유해성 정보

Regulatory Information · 4건

Chemical: Benzenepropanal, 4-(1,1-dimethylethyl)-

Benzenepropanal, 4-(1,1-dimethylethyl)- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Benzenepropanal, 4-(1,1-dimethylethyl)- 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: 08-07-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/12753

Benzenepropanal, 4-(1,1-dimethylethyl)-: Does not have an individual approval but may be used under an appropriate group standard

Other Safety InformationEvaluation - Phenyl propanaldehydes

Hazard Classes and Categories · 3건

Acute Tox. 3 (19.2%)

Flammable liquids - Category 4

Reproductive toxicity - Category 1B

안전 데이터

wgk: WGK 2
tsca: TSCA listed
독성: rabbit,LDLo,skin,5gm/kg (5000mg/kg),Food and Chemical Toxicology. Vol. 26, Pg. 287, 1988.
risk_code: 22-43-51/53-62
hazard_code: Xi,N,Xn
safety_code: 36/37-61
위험 등급: IRRITANT
기존화학 물질: 2010-3-4855
Hazard Classifications: Acute Tox. 3 OralAquatic Chronic 2Repr. 2Skin Sens. 1
스토리지 클래스: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects

화학 및 산업

용도 및 제조

U.S. Production2023: 27,702 lb

Consumer UsesFragrance

Industry UsesFragrance

IFRA Fragrance Standards · 6건

p-tert-Butyldihydrocinnamaldehyde

Benzenepropanal, 4-(1,1-dimethylethyl)-; 3-(4-tert-Butylphenyl)propionaldehyde; Bourgeonal (commercial name); Liliphenal (commercial name)

IFRA_STD_014.pdf

49

IFRA 51st Amendment - Guidance for the use of IFRA Standards

Restriction: This material should be used only in the limited quantity as stated in the Standard

Household ProductsInformation on 21 consumer products that contain 3-(4-tert-Butylphenyl)propionaldehydeÃ¢â¬Â¨ in the following categories is provided:

Use ClassificationFragrance Ingredients

응용 분야 · 1건

용도A potent agonist at hOR17-4 (a human testicular olfactory receptor) and acts as a strong chemoattractant in sperm behavioral assays. The bourgeonal-hOR17-4 signaling pathway potentially governs chemi cal communication between sperm and egg and may be used to manipulate or block fertilization.

상·하류 제품 정보

상류 원료

Benzeneacetaldehyde, 4-(1,1-dimethylethyl)-α-methyl-3-(4-테르트-부틸-페닐)-프로펜알 2-Propen-1-ol, 3-[4-(1,1-dimethylethyl)phenyl]-, (E)- (9CI)3-(4-TERT-BUTYL-PHENYL)-PROPAN-1-OL 4-TERT-BUTYLSTYRENE 3-(4-TERT-BUTYL-PHENYL)-프로피온산 carbon monoxide 4-t-부틸벤즈알데하이드 포르말린

하류 제품

Benzenepropanal, 3-(1,1-diMethylethyl)-

공급사50 곳

湖北万得化工有限公司15377098680 15377098680 · [email protected]

武汉鹏垒生物科技有限公司15871464247 · [email protected]

上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]

上海优宁维生物科技股份有限公司15921930842 15921930842 · [email protected]

上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]

연결된 노트

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부르지오날

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