基本情報
- CAS
4395-92-0- 標準SMILES
CC(C)c1ccc(CC=O)cc1- InChIKey
FSKGFRBHGXIDSA-UHFFFAOYSA-N- 分子式
- C11H14O
- 平均分子量
- 162.23 g/mol
概要
4-Isopropylphenylacetaldehyde is a monoterpenoid.
名称と識別子
- 優先名称
- p-Isopropylphenylacetaldehyde
- IUPAC
- 2-(4-propan-2-ylphenyl)acetaldehyde
- 現地名
- 4-(1-メチルエチル)ベンゼンアセトアルデヒド
- 英語名
- 4-isopropylphenylacetaldehyde
- 分子式
- C11H14O
- 分子量
- 162.23
名称と別名
4395-92-04-ISOPROPYLPHENYLACETALDEHYDEp-IsopropylphenylacetaldehydeBenzeneacetaldehyde, 4-(1-methylethyl)-Cuminic acetaldehyde4-Isopropyl phenylacetaldehyde2-[4-(propan-2-yl)phenyl]acetaldehydeFEMA No. 29545KQW56W3YJpara-isopropyl phenylacetaldehyde2-(4-(propan-2-yl)phenyl)acetaldehydeRefChem:99499
名称をさらに表示
4-イソプロピルフェニルアセトアルデヒド4-(1-メチルエチル)ベンゼンアセトアルデヒドコルテキサールp-シメン-7-カルボキシアルデヒド（4-イソプロピルフェニル）アセトアルデヒド2-[4-(プロパン-2-イル)フェニル]アセトアルデヒドP-ISOPROPYL PHENYLACETALDEHYDECUMINICACETALDEHYDEp-Cymene-7-carboxyaldehydeISOPROPYLPHENYLACETALDEHYDE4-Isopropylphenylacetaldehyd2-(4-propan-2-ylphenyl)ethanalPARA-ISOPROPYLPHENYLACETALDEHYDE2-(4-isopropylphenyl)acetaldehyde
DTXCID0030669224-522-5DTXSID2052102(4-Isopropylphenyl)acetaldehydeCortexalCumylacetaldehydeCumyl acetaldehyde2-(4-propan-2-ylphenyl)acetaldehyde
データベース識別子
- CAS
4395-92-0- PubChem CID
- 61359
- ChEBI
CHEBI:197242- UNII
- 5KQW56W3YJ
- EC Number
- 224-522-5
- Nikkaji
- J14.563G
物性
構造計算による物性
- XLogP
- 2.4
- 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
- 3
- 重原子数
- 12
- 形式電荷
- 0
- 複雑度
- 132
実験および物理化学的性質
FragrancesFragrance Ingredient (p-Isopropyl phenylacetaldehyde) -> IFRA transparency List
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.965-0.975
Flavoring AgentsEU Flavoring substances
Solubility
very slightly
Insoluble in water; soluble in oils
Miscible at room temperature (in ethanol)
Boiling Point
230.00 to 243.00 °C. @ 760.00 mm Hg
230-243 °C
Refractive Index1.515-1.525
Physical DescriptionColourless liquid; powerful, green, refreshingly bark-woody or saplike odour
物理化学的性質
- 沸点
- 248.94 °C · 248.94°C (rough estimate)
- 比重(密度)
- 0.9411 · 0.9411 (rough estimate)
- 屈折率
- 1.54 · 1.5400 (estimate)
- FEMA
- 2954 · 2954 | P-ISOPROPYL PHENYLACETALDEHYDE
- 貯蔵温度
- -20 °C · Keep in dark place,Inert atmosphere,Store in freezer, under -20°C
- 外見
- solid
- 臭い (Odor)
- 10 %。素朴なシダ · ジプロピレングリコール中10.00%。素朴なシダ アルデヒド クミン グリーン 皮質
- においのタイプ
- 緑
- JECFA Number
- 1024 · 1024
- 化粧品成分の機能
- 香料
- InChI
- 1S/C11H14O/c1-9(2)11-5-3-10(4-6-11)7-8-12/h3-6,8-9H,7H2,1-2H3
- InChIKey
- FSKGFRBHGXIDSA-UHFFFAOYSA-N
- SMILES
- [H]C(CC1=CC=C(C(C)C)C=C1)=O
- LogP
- 3.12 · 3.12
- EPAの化学物質情報
- 4 · Benzeneacetaldehyde, 4-(1-methylethyl)- (4395-92-0)
化学的性質
化学的特性p-Isopropylphenylacetaldehyde has a characteristic bark odor and a citrus, bittersweet, fruity flavor.
安全と法規制
GHS分類
GHS Classification
This chemical does not meet GHS hazard criteria for 100% (234 of 234) of all reports.
Not Classified
Aggregated GHS information provided per 234 reports by companies from 1 notifications to the ECHA C&L Inventory.
危険有害性情報
Regulatory Information
Chemical: Benzeneacetaldehyde, 4-(1-methylethyl)-
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Benzeneacetaldehyde, 4-(1-methylethyl)-: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - Benzeneacetaldehyde, 4-(1-methylethyl)-: Environment tier I assessment
Hazard Classes and CategoriesNot Classified
安全データ
- wgk
- WGK 2
- tsca
- TSCA listed
- ストレージクラス
- 11 - Combustible Solids
化学と産業
薬理情報
Cellular LocationsExtracellular
用途と製造
Use Classification
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing InformationBenzeneacetaldehyde, 4-(1-methylethyl)-: ACTIVE
応用分野
説明p-Isopropylphenylacetaldehyde has a characteristic bark odor and a citrus, bittersweet, fruity flavor. May be synthesized from cumyl magnesium chloride and ethyl formate or triethyl s-formate followed by acid hydrolysis of the acetal.
調製方法
製造方法From cumyl magnesium chloride and ethyl formate or triethyl σ-formate followed by acid hydrolysis of the acetal.
サプライヤー17 社
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