3-(4-tert-ブチルフェニル)プロパナール

Bourgeonal

HCID 64832CAS 18127-01-0
部分構造検索類似構造を探す

基本情報

標準SMILES
CC(C)(C)c1ccc(CCC=O)cc1
InChIKey
FZJUFJKVIYFBSY-UHFFFAOYSA-N
分子式
C13H18O
平均分子量
190.28 g/mol
単同位体質量
190.1357652

名称と識別子

優先名称
Bourgeonal
IUPAC
3-(4-tert-butylphenyl)propanal
現地名
3-(4-tert-ブチルフェニル)プロパナール
英語名
BOURGEONAL
分子式
C13H18O
分子量
190.28

名称と別名

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
名称をさらに表示
4-(1,1-ジメチルエチル)ベンゼンプロパナール3-(4-tert-ブチルフェニル)プロパナール4-tert-ブチルベンゼンプロパナールブルゲオナール3-(4-tert-ブチルフェニル)プロピオンアルデヒドボウルジオナール3-(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

データベース識別子

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

物性

構造計算による物性

XLogP
3.3
極性表面積
17.1 Ų
水素結合供与体数
0
水素結合受容体数
1
回転可能結合数
4
重原子数
14

実験および物理化学的性質

FragrancesFragrance Ingredient (p-tert-Butyldihydrocinnamaldehyde) -> IFRA transparency List
Endocrine DisruptorsPotential endocrine disrupting compound
Physical DescriptionLiquid
Collision Cross Section93.4 Ų [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Dataset: TOXCAST; Source Identifier: DTXSID6044808]

物理化学的性質

沸点
265.8 °C · 265.8°C (rough estimate)
比重(密度)
0.959 · 0.959
蒸気圧
0.2 Pa · 0.2Pa at 20℃
屈折率
1.51 · 1.5100
貯蔵温度
Refrigerator, Under Inert Atmosphere
溶解性
クロロホルム、DMSO、酢酸エチル
化学的性質 · 1 件

化学的特性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.

安全と法規制

GHS分類

GHS Classification · 6 件

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

危険有害性情報

Regulatory Information · 4 件

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 · 3 件

Acute Tox. 3 (19.2%)

Flammable liquids - Category 4

Reproductive toxicity - Category 1B

安全データ

wgk
WGK 2
tsca
TSCA listed
毒性
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

化学と産業

用途と製造

U.S. Production2023: 27,702 lb
Consumer UsesFragrance
Industry UsesFragrance
IFRA Fragrance Standards · 6 件

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)propionaldehyde
 in the following categories is provided:
Use ClassificationFragrance Ingredients
応用分野 · 1 件

使用A 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.

上流・下流製品情報

サプライヤー50 社

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]

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