基本情報
- CAS
62518-65-4- 標準SMILES
CC(C=O)Cc1cccc(C(C)(C)C)c1- InChIKey
GLZRHVTZLDNUQP-UHFFFAOYSA-N- 分子式
- C14H20O
- 平均分子量
- 204.31 g/mol
- 単同位体質量
- 204.15141526
名称と識別子
- 優先名称
- 3-(3-tert-Butylphenyl)-2-methylpropanal
- IUPAC
- 3-(3-tert-butylphenyl)-2-methylpropanal
- 現地名
- 3-tert-ブチル-α-メチルベンゼンプロパナール
- 英語名
- 3-(m-tert-butylphenyl)-2-methylpropionaldehyde
- 分子式
- C14H20O
- 分子量
- 204.31
名称と別名
3-(3-tert-Butylphenyl)-2-methylpropanal62518-65-43-(m-tert-Butylphenyl)-2-methylpropionaldehydeUGB2D7505HBenzenepropanal, 3-(1,1-dimethylethyl)-.alpha.-methyl-EINECS 263-580-6Benzenepropanal, 3-(1,1-dimethylethyl)-alpha-methyl-DTXSID8052304EC 263-580-63-(1,1-DIMETHYLETHYL)-.ALPHA.-METHYLBENZENEPROPANALRefChem:492216DTXCID5030876
名称をさらに表示
3-tert-ブチル-α-メチルベンゼンプロパナール3-(3-tert-ブチルフェニル)-2-メチルプロパナールMefloral3-tert-Butyl-α-methylbenzenepropanalmeta-tert-butyl phenyl isobutyraldehydetert-butyl-alpha-methylhydrocinnamic aldehyde3-tert-Butyl-ALPHA-methyldihydrocinnamaldehydeBenzenepropanal, 3-(1,1-dimethylethyl)-α-methyl-3-(1,1-dimethylethyl)- alpha-methyl-benzenepropana3-(1,1-dimethylethyl)-.alpha.-methyl-Benzenepropanal
3(3tertButylphenyl)2methylpropanalBenzenepropanal, 3(1,1dimethylethyl)alphamethyl3-(1,1-DIMETHYLETHYL)-ALPHA-METHYLBENZENEPROPANAL263-580-6UNII-UGB2D7505HSCHEMBL779665SCHEMBL30600480DB-365655
データベース識別子
- CAS
62518-65-4- PubChem CID
- 112494
- DTXSID
DTXSID8052304- UNII
- UGB2D7505H
- EC Number
- 263-580-6
- Nikkaji
- J307.062J
物性
構造計算による物性
- XLogP
- 3.9
- 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
- 15
- 形式電荷
- 0
- 複雑度
- 202
実験および物理化学的性質
Chemical ClassesOther Classes -> Aldehydes
FragrancesFragrance substance (3-(m-tert-Butylphenyl)-2-methylpropionaldehyde (m-BMHCA)) -> IFRA amendment 49
Physical DescriptionLiquid; [ECHA REACH Registrations]
物理化学的性質
- 沸点
- 270.2 · 270.2±9.0 °C(Predicted)
- 比重(密度)
- 0.93 · 0.930±0.06 g/cm3(Predicted)
- 蒸気圧
- 0.43 Pa · 0.43Pa at 20℃
- Henry's Law Constant
- 3.2 · 3.2×10-1 mol/(m3Pa) at 25℃, Dupeux et al. (2022)
- 化粧品成分の機能
- 香料
- LogP
- 0.424 · 0.424 (est)
- EPAの化学物質情報
- 3 · Benzenepropanal, 3-(1,1-dimethylethyl)-.alpha.-methyl- (62518-65-4)
安全と法規制
安全情報は参考情報です。供給元の安全データシート（SDS）、適用法令、専門家による評価に代わるものではありません。
GHS分類
GHS Classification
Danger
H302 (36%): Harmful if swallowed [Warning Acute toxicity, oral]
P203, P261, P264, P270, P272, P273, P280, P301+P317, P302+P352, P318, P321, P330, P333+P317, P362+P364, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 278 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
危険有害性情報
Regulatory Information
Chemical: Benzenepropanal, 3-(1,1-dimethylethyl)-.alpha.-methyl-
Status: Active Update: 26-09-2013 https://echa.europa.eu/registration-dossier/-/registered-dossier/10357
Other Safety InformationIMAP assessments - Benzenepropanal, 3-(1,1-dimethylethyl)-.alpha.-methyl-: Environment tier I assessment
Hazards SummaryPossible fetal toxicant; [ECHA REACH Registrations]
Hazard Classes and CategoriesAcute Tox. 4 (36%)
安全データ
- tsca
- TSCA listed
化学と産業
用途と製造
UsesUsed as an intermediate; [ECHA REACH Registrations]
IFRA Fragrance Standards
3-(m-tert-Butylphenyl)-2-methylpropionaldehyde (m-BMHCA)
Benzenepropanal, 3-(1,1-dimethylethyl)-α-methyl-; 3-(3-tert-Butylphenyl)-2-methylpropanal; m-BMHCA
IFRA_STD_013.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
General Manufacturing InformationBenzenepropanal, 3-(1,1-dimethylethyl)-.alpha.-methyl-: ACTIVE
Restriction Limits in the Finished Product (%)
0.0086 [Products applied to the lips]
0.094 [Products applied to the axillae]
0.21 [Products applied to the face/body using fingertips]
1.8 [Products related to fine fragrances]
0.45 [Products applied to the body using the hands (palms), primarily leave-on (Body lotion)]
0.28 [Products applied to the face using the hands (palms), primarily leave-on (Face moisturizer)]
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