2-(3,7-ジメチル-7-ヒドロキシオクチリデンアミノ)安息香酸メチル

Aurantiol

HCID 98118
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基本情報

CAS
663958-46-1
標準SMILES
COC(=O)c1ccccc1N=CCC(C)CCCC(C)(C)O
InChIKey
BFBPISPWJZMWJN-UHFFFAOYSA-N
分子式
C18H27NO3
平均分子量
305.4 g/mol
単同位体質量
305.19909372

概要

Aurantiol has been reported in Citrus reticulata and Citrus deliciosa with data available.

名称と識別子

優先名称
Aurantiol
IUPAC
methyl 2-[(7-hydroxy-3,7-dimethyloctylidene)amino]benzoate
現地名
2-(3,7-ジメチル-7-ヒドロキシオクチリデンアミノ)安息香酸メチル
英語名
AURANTIOL
分子式
C18H27NO3
分子量
305.41

名称と別名

Aurantiol89-43-0AurantiumAurantineAurantionHydroxycitronellal methyl anthranilateNSC-78483UNII-495739WRQEMethyl N-3,7-dimethyl-7-hydroxyoctylideneanthranilate495739WRQENSC 78483663958-46-1
名称をさらに表示
オーランチオールヒドロキシシトロネラールアントラニラートアウランチオール2-[(7-ヒドロキシ-3,7-ジメチルオクチリデン)アミノ]安息香酸メチル2-(3,7-ジメチル-7-ヒドロキシオクチリデンアミノ)安息香酸メチルオ-ランチン EXN-（3，7-ジメチル-7-ヒドロキシオクチリデン）アントラニル酸メチルメチル 2-[(7-ヒドロキシ-3,7-ジメチルオクチリデン)アミノ]ベンゾアートHydroxycitronellalAURALVA201-908-1METHYL ANTHRANILATE HYDROXY CITRONELLALHYDROXYCITRONELLYLIDENE METHYLANTHRANILATEHYDROXYCITRONELLAL-METHYLANTHRANILATE SCHIFF'S BASE
Benzoic acid, 2-[(7-hydroxy-3,7-dimethyloctylidene)amino]-, methyl esterAI3-24182AI3-36110Benzoic acid, 2-((7-hydroxy-3,7-dimethyloctylidene)amino)-, methyl esterBenzoic acid, 2-((E)-(7-hydroxy-3,7-dimethyloctylidene)amino)-, methyl esterHydroxycitronellal / methyl anthranilate (Schiff Base)RefChem:115591AURANTIOL, (+-)-

データベース識別子

CAS
663958-46-1、89-43-0
PubChem CID
98118
DTXSID
DTXSID0044579
UNII
495739WRQE
EC Number
201-908-1
Nikkaji
J60.365A

物性

構造計算による物性

XLogP
3.3
極性表面積
58.9 Ų
水素結合供与体数
1
水素結合受容体数
4
回転可能結合数
9
重原子数
22

実験および物理化学的性質

FragrancesFragrance Ingredient (Hydroxycitronellal-methyl anthranilate (Schiff base)) -> IFRA transparency List
Physical DescriptionLiquid; CBI

物理化学的性質

沸点
445.7 · 445.7±45.0 °C(Predicted)
比重(密度)
1.01 · 1.01±0.1 g/cm3(Predicted)
闪点
97 ℃ · 97℃
溶解性
Almost insoluble in water, soluble in alcohol and oils, poorly soluble in Propylene glycol.
外見
Intensely yellow, viscous to very viscous liquid
酸解離定数(Pka)
15.31 · 15.31±0.29(Predicted)

化学的性質

化学的特性Viscous, colorless, or faintly yellow liquid; sweet lily-type odor.Soluble in alcohol (50%), fixed oils; slightly soluble in water, glycerol, and mineral oil. Combustible.

安全と法規制

GHS分類

GHS Classification · 5 件

This chemical does not meet GHS hazard criteria for 19.3% (310 of 1606) of reports.

Warning

H317 (80.7%): May cause an allergic skin reaction [Warning Sensitization, Skin]

P261, P264+P265, P272, P280, P302+P352, P305+P351+P338, P321, P333+P317, P337+P317, P362+P364, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 1606 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory Information · 3 件

Chemical: Benzoic acid, 2-[(7-hydroxy-3,7-dimethyloctylidene)amino]-,methyl ester

Benzoic acid, 2-[(7-hydroxy-3,7-dimethyloctylidene)amino]-, methyl ester is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Benzoic acid, 2-[(7-hydroxy-3,7-dimethyloctylidene)amino]-, methyl ester 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)

Benzoic acid, 2-[(7-hydroxy-3,7-dimethyloctylidene)amino]-, methyl ester: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesSkin Sens. 1 (80.7%)

安全データ

tsca
TSCA listed
毒性
The acute oral LD50 value in rats was reported as > 5 g/kg (Moreno, 1973). The acute dermal LD50 value in rabbits was reported as > 2 g/kg (Moreno, 1973).

化学と産業

用途と製造

U.S. Production2023: 7,000,000 - <8,500,000 lb
Consumer UsesFragrance
Industry UsesFragrance
Household ProductsInformation on 5 consumer products that contain Hydroxycitronellal Methyl Anthranilate in the following categories is provided:
Use ClassificationFragrance Ingredients
General Manufacturing Information · 2 件

All Other Chemical Product and Preparation Manufacturing

Benzoic acid, 2-[(7-hydroxy-3,7-dimethyloctylidene)amino]-, methyl ester: ACTIVE

応用分野

天然物の起源Has apparently not been reported to occur in nature.

使用Perfumery (fixative, muguet odor), flavoring, soap and cosmetic fragrances.

調製方法

製造方法By hydration of citronellal (Bedoukian, 1967).

上流・下流製品情報

サプライヤー43 社

Shandong chuangyingchemical Co., Ltd.18853181302 · [email protected]
Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]
武汉欣扬瑞和化学科技有限公司153-07155313 15307155313 · [email protected]
Hebei Yanxi Chemical Co., Ltd.+86-17531190177 · [email protected]
北京安司莫森技术有限公司010-82954736 13391601435 · [email protected]

補足説明

定義本品は、次の化学式で表されるテルペンアルデヒドである。

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