4,5-ジヒドロ-3(2H)-チオフェノン
Dihydro-3(2H)-thiophenone
基本情報
- CAS
1003-04-9- 標準SMILES
O=C1CCSC1- InChIKey
DSXFPRKPFJRPIB-UHFFFAOYSA-N- 分子式
- C4H6OS
- 平均分子量
- 102.16 g/mol
- 単同位体質量
- 102.01393581
名称と識別子
- 優先名称
- Dihydro-3(2H)-thiophenone
- IUPAC
- thiolan-3-one
- 現地名
- 4,5-ジヒドロ-3(2H)-チオフェノン
- 英語名
- Tetrahydrothiophen-3-one
- 分子式
- C4H6OS
- 分子量
- 102.15
名称と別名
Tetrahydrothiophen-3-one1003-04-9Dihydrothiophen-3(2H)-one3(2H)-THIOPHENONE, DIHYDRO-Dihydro-3(2H)-thiophenone3-TetrahydrothiophenoneFEMA No. 32664,5-Dihydro-3(2H)thiophenoneUNII-0E9MKH53DV0E9MKH53DV3-thiolanoneEINECS 213-698-9
名称をさらに表示
4,5-ジヒドロ-3(2H)-チオフェノンテトラヒドロチオフェン-3-オンジヒドロチオフェン-3(2H)-オンチオラン-3-オン4,5-ジヒドロチオフェン-3(2H)-オンテトラヒドロチオフエン-3-オン3-チオファノン4,5-DIHYDRO-3(2H)-THIOPHENONEDihydro-3-(2H)-thiophenoneTETRAHYDROTHIOPHENE-3-ONETetrahydro-thienone3(2H)-dihydrothiophenone4,5-Dihydrothiophen-3(2H)-one3-THIOPHANONE
NSC-241151tetrahydrothien-3-onetetrahydro-thiophen-3-oneDIHYDRO-3(2H)THIOPHENONE, 4,5-DTXSID9061388FEMA 32663-Oxo-2,3,4, 5-tetrahydrothiopheneDihydro-3-(2H)-thiophenone (tetrahydrothiophen-3-one)
データベース識別子
- CAS
1003-04-9- PubChem CID
- 61252
- DTXSID
DTXSID9061388- UNII
- 0E9MKH53DV
- EC Number
- 213-698-9
- Nikkaji
- J150.108I
物性
構造計算による物性
- XLogP
- 0.4
- 極性表面積
- 42.4 Ų
- 水素結合供与体数
- 0
- 水素結合受容体数
- 2
- 回転可能結合数
- 0
- 重原子数
- 6
- 形式電荷
- 0
- 複雑度
- 69.9
実験および物理化学的性質
SpringerMaterials PropertiesCoriolis coupling
FragrancesFragrance Ingredient (4,5-Dihydro-3(2H)thiophenone) -> IFRA transparency List
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density1.194-1.199 (20 °C)
Flavoring AgentsEU Flavoring substances
Solubility(in ethanol)
Boiling Point
175.00 °C. @ 760.00 mm Hg
174-175 °C; 73 °C (15 mm Hg) ; 86-87 °C (25 mm Hg)
Refractive Index1.527-1.531
Physical Description
Liquid
colourless to yellow liquid with garlic, meaty, green vegetable, buttery odour
物理化学的性質
- 沸点
- 175 °C · 175 °C(lit.)
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
H302 (92.8%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 1549 reports by companies from 13 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: 3(2H)-Thiophenone, dihydro-
Regulation (EC) No 1831/2003 (amended)
3(2H)-Thiophenone, dihydro-: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesAcute Tox. 4 (92.8%)
安全データ
- F
- 8-13
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- UN 3334
- hs_code
- 29349990
- risk_code
- 36/37/38
- 消防法
- 危-4-3-III
- hazard_code
- Xi
- hazard_note
- Irritant
- safety_code
- 26-36-36/37/39
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- ストレージクラス
- 10 - Combustible liquids
化学と産業
薬理情報
Cellular LocationsCytoplasm
用途と製造
Use Classification
Fragrance Ingredients
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing Information3(2H)-Thiophenone, dihydro-: ACTIVE
応用分野
用途有機合成原料。
説明Tetrahydro-thiophene-3-one is a heterocyclic nonaromatic ketone. It has a garlic meaty, green vegetable, buttery odor. It is present in cooked beef, coffee, roast filbert, and roasted peanut. Tetrahydro-thiophene-3-one is used as a food flavoring agent. It is also a valuable organic substance key that opens the synthetic access to numerous derivatives of thiophene.
天然物の起源Reported found in cooked beef, coffee, roasted filberts and roasted peanuts.
使用Used for blending soft drinks, beverage, meat products, confectionery, and milk product flavors.
調製方法
製造方法From 4-methoxycarboxyl-3-oxothiophane treated with 10% sulfuric acid.
上流・下流製品情報
上流原料
関連反応
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