Dihydro-3(2H)-thiophenone (HCID 61252)

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 Å²
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)

物理化学的性質

沸点: 175 °C · 175 °C(lit.)
比重(密度): 1.194 g/mL · 1.194 g/mL at 25 °C(lit.)
蒸気密度: 1 · >1 (vs air)
屈折率: 20 · n20/D 1.528(lit.)
FEMA: 3266 · 3266 | 4,5-DIHYDRO-3(2H)THIOPHENONE
闪点: 171 °F · 171 °F
貯蔵温度: Keep in dark place,Sealed in dry,Room Temperature
溶解性: Soluble in DMSO
外見: 液体
比重: 1.194 · 1.194
色: 無色～淡黄色
臭い (Odor): 0.1 %。ニンニク · ジプロピレングリコール中0.10%。ニンニク肉の多い緑の野菜アサリバターのような
においのタイプ: ニンニクっぽい
由来生物: synthetic
JECFA Number: 498 · 498
BRN: 105201 · 105201
主な用途: フレーバーそして香料
InChI: 1S/C4H6OS/c5-4-1-2-6-3-4/h1-3H2
InChIKey: DSXFPRKPFJRPIB-UHFFFAOYSA-N
SMILES: O=C1CCSC1
LogP: -0.29 · -0.29
CAS データベース: 1003 · 1003-04-9(CAS DataBase Reference)
NISTの化学物質情報: -3 · Dihydro-3-(2H)-thiophenone(1003-04-9)
EPAの化学物質情報: 3 · 3(2H)-Thiophenone, dihydro- (1003-04-9)

化学的性質

化学的特性Clear light yellow liquid

安全と法規制

GHS分類

GHS Classification · 4 件

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 · 3 件

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 · 4 件

Fragrance Ingredients

Flavoring Agents -> JECFA Flavorings Index

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

General Manufacturing Information3(2H)-Thiophenone, dihydro-: ACTIVE

応用分野 · 4 件

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.