(4R)-4α-イソプロペニル-1-シクロヘキセン-1-カルボアルデヒド
Perillaldehyde
データを補完しています。しばらくしてからページを更新すると最新の内容を表示できます
基本情報
- CAS
2111-75-3- 標準SMILES
C=C(C)C1CC=C(C=O)CC1- InChIKey
RUMOYJJNUMEFDD-UHFFFAOYSA-N- 分子式
- C10H14O
- 平均分子量
- 150.22 g/mol
- 単同位体質量
- 150.10446507
概要
Perillyl aldehyde is an aldehyde that is cyclohex-1-ene-1-carbaldehyde substituted by a prop-1-en-2-yl group at position 4. It has a role as a volatile oil component, a mouse metabolite and a human metabolite. It is an aldehyde and an olefinic compound.
名称と識別子
- 優先名称
- Perillaldehyde
- IUPAC
- 4-prop-1-en-2-ylcyclohexene-1-carbaldehyde
- 現地名
- (4R)-4α-イソプロペニル-1-シクロヘキセン-1-カルボアルデヒド
- 英語名
- L-Perillaldehyde
- 分子式
- C10H14O
- 分子量
- 150.22
名称と別名
PERILLALDEHYDEPerillyl aldehyde2111-75-3PerillalPerillic aldehydeP-Mentha-1,8-dien-7-al1-Cyclohexene-1-carboxaldehyde, 4-(1-methylethenyl)-4-prop-1-en-2-ylcyclohexene-1-carbaldehydeFEMA No. 35574-Isopropenyl-1-cyclohexene-1-carboxaldehyde6EQL0XA86G4-mentha-1,8-dien-7-al
名称をさらに表示
ペリラルデヒド1,8-p-メンタジエン-7-アール(4R)-p-メンタ-1(6),8-ジエン-7-オン(R)-4α-イソプロペニル-1-シクロヘキセン-1-カルボアルデヒドペリルアルデヒド4-(1-メチルエテニル)-1-シクロヘキセン-1-カルボアルデヒド(4R)-4-イソプロペニル-1-シクロヘキセン-1-カルボアルデヒド4-イソプロペニル-1-シクロヘキセン-1-カルボアルデヒド[R,(+)]-4-イソプロペニル-1-シクロヘキセン-1-カルボアルデヒドペリラール(R)-(-)-ペリラアルデヒド4α-イソプロペニルシクロヘキセン-1-カルボアルデヒド(+)-ペリルアルデヒドp-メンタ-1,8-ジエン-7-アールペリリルアルデヒドペリラアルデヒド(R)-4-イソプロペニル-1-シクロヘキセン-1-カルボアルデヒド(R)-l-ペリラアルデヒド(R)-ペリルアルデヒド(4R)-4α-イソプロペニル-1-シクロヘキセン-1-カルボアルデヒド(S)-P-MENTHA-1,8-DIEN-7-ALL(-)-PERILLALDEHYDEPerilladehydeL-PERILLALDEHYDEL-PERILLALDEHYDE(S)-PERILLALDEHYDE(R)-l-Perillaldehyde(S)-(-)-PERILLALDEHYDE
データベース識別子
- CAS
2111-75-3- PubChem CID
- 16441
- DTXSID
DTXSID6051855- ChEMBL
CHEMBL469537- ChEBI
CHEBI:15421- UNII
- 6EQL0XA86G
- EC Number
- 218-302-8
- Nikkaji
- J2.142C
物性
構造計算による物性補完中
- XLogP
- 2.6
- 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
- 2
- 重原子数
- 11
- 形式電荷
- 0
- 複雑度
- 201
実験および物理化学的性質
LipidsLipids -> Prenol Lipids [PR] -> Isoprenoids [PR01] -> C10 isoprenoids (monoterpenes) [PR0102]
Fragrances
Fragrance substance (Perilla aldehyde) -> IFRA amendment 49
Fragrance Ingredient (p-Mentha-1,8-dien-7-al) -> IFRA transparency List
LogP1.546
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.948-0.956
Flavoring AgentsEU Flavoring substances
Solubility
Insoluble in water; soluble in alcohols and oils
Miscible at room temperature (in ethanol)
Boiling Point
238.00 to 240.00 °C. @ 760.00 mm Hg
104 °C (10 mm Hg)
Melting Point< 25 °C
Refractive Index1.504-1.513
Physical Description
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
Warning
H315 (16.4%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P272, P280, P302+P352, P305+P351+P338, P321, P332+P317, P333+P317, P337+P317, P362+P364, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 1682 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Warning
H317: May cause an allergic skin reaction [Warning Sensitization, Skin]
危険有害性情報
Regulatory Information
Chemical: 1-Cyclohexene-1-carboxaldehyde, 4-(1-methylethenyl)-
Regulation (EC) No 1831/2003 (amended)
1-Cyclohexene-1-carboxaldehyde, 4-(1-methylethenyl)-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
Other Safety InformationIMAP assessments - 1-Cyclohexene-1-carboxaldehyde, 4-(1-methylethenyl)-: Human health tier II assessment
Hazard Classes and Categories
Skin Irrit. 2 (16.4%)
Skin sensitisation - category 1
安全データ
- F
- 10
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- GW2967200
- 毒性
- LD50 in mice (g/kg): 1.72 orally; in guinea pigs (g/kg): >5 dermally (Food Chem. Toxicol.)
- risk_code
- 36/37/38
- hazard_code
- Xi
化学と産業
薬理情報
Cellular LocationsExtracellular
用途と製造
IFRA Fragrance Standards
Perilla aldehyde
1-Cyclohexene-1-carboxaldehyde, 4-(1-methylethenyl)-; 4-Isopropenylcyclohex-1-ene-1-carbaldehyde; 4-Isopropenyl-1-cyclohexene-1-carboxaldehyde; Dihydrocuminic aldehyde; p-Mentha-1,8-dien-7-al; Perillaldehyde
IFRA_STD_052.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 1 consumer products that contain Perillaldehyde in the following categories is provided:
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
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing Information1-Cyclohexene-1-carboxaldehyde, 4-(1-methylethenyl)-: ACTIVE
Restriction Limits in the Finished Product (%)
0.054 [Products applied to the lips]
0.016 [Products applied to the axillae]
0.32 [Products applied to the face/body using fingertips]
0.3 [Products related to fine fragrances]
0.076 [Products applied to the body using the hands (palms), primarily leave-on (Body lotion)]
0.076 [Products applied to the face using the hands (palms), primarily leave-on (Face moisturizer)]
応用分野
関連反応
2 件
化合物ノート
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