基本情報
- CAS
166022-17-9- 標準SMILES
CC(=O)SC(C)(C)[C@@H]1CC[C@@H](C)CC1=O- InChIKey
AMXPURQVAMENCC-PSASIEDQSA-N- 分子式
- C12H20O2S
- 平均分子量
- 228.35 g/mol
- 単同位体質量
- 228.11840105
名称と識別子
- 優先名称
- Ethanethioic acid, S-(1-methyl-1-((1R,4R)-4-methyl-2-oxocyclohexyl)ethyl) ester
- IUPAC
- S-[2-[(1R,4R)-4-methyl-2-oxocyclohexyl]propan-2-yl] ethanethioate
- 現地名
- チオ酢酸S-[1-メチル-1-[(1R)-4α-メチル-2-オキソシクロヘキシル]エチル]
- 英語名
- S-[1-methyl-1-(4-methyl-2-oxocyclohexyl)ethyl] (1Rtrans)ethanethioate
- 分子式
- C12H20O2S
- 分子量
- 228.35
名称と別名
57074-34-71HQV1B71REMenthone-8-thioacetate, (1R,4R)-8-Acetylthio-p-menthanone-3EINECS 260-546-2Ethanethioic acid, S-(1-methyl-1-((1R,4R)-4-methyl-2-oxocyclohexyl)ethyl) esterS-(1-Methyl-1-(4-methyl-2-oxocyclohexyl)ethyl) (1Rtrans)ethanethioateS-[1-Methyl-1-[(1R,4R)-4-methyl-2-oxocyclohexyl]ethyl] ethanethioateETHANETHIOIC ACID, S-(1-METHYL-1-(4-METHYL-2-OXOCYCLOHEXYL)ETHYL) ESTER, (1R-TRANS)-Ethanethioic acid, S-(1-methyl-1-(4-methyl-2-oxocyclohexyl)ethyl) ester, (1theta-trans)-Ethanethioic acid, S-[1-methyl-1-[(1R,4R)-4-methyl-2-oxocyclohexyl]ethyl] esterS-(1-METHYL-1-((1R,4R)-4-METHYL-2-OXO-CYCLOHEXYL)ETHYL) ETHANETHIOATE
名称をさらに表示
チオ酢酸S-[1-メチル-1-[(1R)-4α-メチル-2-オキソシクロヘキシル]エチル](2R,5R)-2-[2-(アセチルスルファニル)プロパン-2-イル]-5-メチルシクロヘキサン-1-オンS-menthone-8-thioacetatetrans-buchu mercaptan acetateCISANDTRANS-MENTHONE-8-THIOACETATE
S-(1-METHYL-1-((1R,4R)-4-METHYL-2-OXO-CYCLOHEXYL)ETHYL) ETHANETHIOATE, (1R-E)-S-(1-Methyl-1-((1R,4R)-4-methyl-2-oxocyclohexyl)ethyl) ethanethioateS-[1-methyl-1-(4-methyl-2-oxocyclohexyl)ethyl] (1Rtrans)ethanethioateEthanethioic acid, S-[1-methyl-1-(4-methyl-2-oxocyclohexyl)ethyl] ester, (1R-trans)-RefChem:591838Ethanethioic acid, S-1-methyl-1-(1R,4R)-4-methyl-2-oxocyclohexylethyl esterMenthone-8-thioacetate, trans-UNII-B163AE9AB3
物性
構造計算による物性
- XLogP
- 2.5
- 極性表面積
- 59.4 Ų
- 水素結合供与体数
- 0
- 水素結合受容体数
- 3
- 回転可能結合数
- 3
- 重原子数
- 15
- 形式電荷
- 0
- 複雑度
- 271
実験および物理化学的性質
Flavoring AgentsEU Flavoring substances
物理化学的性質
- 沸点
- 320.451 · 320.451±15.00 °C(Press: 760.00 Torr)(predicted)
- 比重(密度)
- 1.053 · 1.053±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- 臭い (Odor)
- ハーブ
- JECFA Number
- 506 a,b · 506a,b
- 化粧品成分の機能
- 香料
- LogP
- 2.36 · 2.36
- EPAの化学物質情報
- 1 · Ethanethioic acid, S-[1-methyl-1-[(1R,4R)-4-methyl-2-oxocyclohexyl]ethyl] ester (57074-34-7)
化学的性質
化学的特性A flavor ingredient for use in blends, fermented, floral, fruits, meat, milk and dairy, mint and vegetable flavors.
安全と法規制
GHS分類
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364 (click each P-code to see the statement)
Aggregated GHS information provided per 114 reports by companies from 1 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: Ethanethioic acid, S-[1-methyl-1-(4-methyl-2-oxocyclohexyl)ethyl] ester, (1R-trans)-
PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.
Ethanethioic acid, S-1-methyl-1-(1R,4R)-4-methyl-2-oxocyclohexylethyl ester: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - Ethanethioic acid, S-[1-methyl-1-(4-methyl-2-oxocyclohexyl)ethyl] ester, (1R-trans)-: Human health tier I assessment
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
安全データ
- tsca
- TSCA listed
化学と産業
用途と製造
General Manufacturing InformationEthanethioic acid, S-[1-methyl-1-[(1R,4R)-4-methyl-2-oxocyclohexyl]ethyl] ester: INACTIVE
応用分野
天然物の起源Reported present in buchu leaf oil.
サプライヤー2 社
HONEST JOY HOLDINGS LIMITED[email protected]
Chemical sources Association Inc—
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