アリルメルカプタン
Allyl Mercaptan
基本情報
- CAS
870-23-5- 標準SMILES
C=CCS- InChIKey
ULIKDJVNUXNQHS-UHFFFAOYSA-N- 分子式
- C3H6S
- 平均分子量
- 74.15 g/mol
- 単同位体質量
- 74.01902119
概要
2-Propene-1-thiol is an alkanethiol.
名称と識別子
- 優先名称
- Allyl Mercaptan
- IUPAC
- prop-2-ene-1-thiol
- 現地名
- アリルメルカプタン
- 英語名
- Allyl mercaptan
- 分子式
- C3H6S
- 分子量
- 74.14
名称と別名
ALLYL MERCAPTAN2-Propene-1-thiolprop-2-ene-1-thiolAllylthiolAllyl sulfhydrateallyl thioalcoholFEMA No. 20353-MercaptopropeneUNII-1X587IBY091X587IBY09NSC 6744NSC-6744
名称をさらに表示
アリルメルカプタンアリルチオアルコール2-プロペン-1-チオールアリル メルカプタンプロパ-2-エン-1-チオール2-プロペン-1-チオ-ルCH2=CHCH2SH2-PROPEN-1-THIOLpropenemercaptan
EINECS 212-792-71-PROPENE-3-THIOLAI3-23286ALLYL MERCAPTAN [FHFI]DTXSID2061226FEMA 2035ULIKDJVNUXNQHS-UHFFFAOYSA-NSC6744
データベース識別子
- CAS
870-23-5- PubChem CID
- 13367
- DTXSID
DTXSID2061226- ChEMBL
CHEMBL3222024- ChEBI
CHEBI:89888- UNII
- 1X587IBY09
- EC Number
- 212-792-7
- Nikkaji
- J1.740J
物性
構造計算による物性
- XLogP
- 1.2
- 極性表面積
- 1 Ų
- 水素結合供与体数
- 1
- 水素結合受容体数
- 1
- 回転可能結合数
- 1
- 重原子数
- 4
- 形式電荷
- 0
- 複雑度
- 17.2
実験および物理化学的性質
Chemical ClassesOther Classes -> Sulfur Compounds
SpringerMaterials PropertiesMolecular structure
Food AdditivesFLAVOR ENHANCER, FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.888-0.930
Flavoring AgentsEU Flavoring substances
Solubility
slightly soluble in water; miscible in alcohol, oil, and ethyl ether
1 ml in 1 ml 95% alcohol (in ethanol)
Boiling Point
65.00 to 67.00 °C. @ 760.00 mm Hg
66-68 °C
Vapor Pressure524.0 [mmHg]
Refractive Index1.470-1.491
Physical Description
Clear light brown liquid with a stench; [Sigma-Aldrich MSDS]
colourless to pale yellow mobile liquid with onion-like, sweet, not pungent odour
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
H225 (100%): Highly Flammable liquid and vapor [Danger Flammable liquids]
P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P270, P271, P280, P301+P317, P303+P361+P353, P304+P340, P305+P351+P338, P317, P330, P337+P317, P370+P378, P403+P235, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 1449 reports by companies from 8 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: 2-Propene-1-thiol
Regulation (EC) No 1831/2003 (amended)
2-Propene-1-thiol: Does not have an individual approval but may be used under an appropriate group standard
Hazards SummarySafe when used as a flavoring agent in food; [JECFA] May cause irritation; [Sigma-Aldrich MSDS]
Hazard Classes and CategoriesFlam. Liq. 2 (100%)
安全データ
- F
- 10-13-23
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- UN 1228 3/PG 2
- hs_code
- 29309090
- risk_code
- 11
- 消防法
- 危-4-2-III
- hazard_code
- F
- safety_code
- 16-33-9
- hazard_class
- 3
- packing_group
- II
化学と産業
薬理情報
Cellular LocationsCytoplasm
用途と製造
UsesUsed as a flavoring agent; [FDA]
Use Classification
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing Information2-Propene-1-thiol: ACTIVE
応用分野
天然物の起源Reported found in onion, garlic and caucas (Allium victoralis L.).
使用Allyl Mercaptan is a synthetic flavoring agent that is a stable, color- less liquid of garlic-like odor. it should be stored in glass or tin con- tainers. it is used in artificial garlic flavors for application in condiments at 3 ppm, and in baked goods at 2 ppm. it is also termed 2 propylene-1 thiol.
調製方法
製造方法Produced from Ally] bromide and Potassium hydrosulfide.
上流・下流製品情報
上流原料
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