2α-メチル-4α-プロピル-1,3-オキサチアン
cis-2-Methyl-4-propyl-1,3-oxathiane
基本情報
- CAS
59323-76-1- 標準SMILES
CCCC1CCOC(C)S1- InChIKey
GKGOLPMYJJXRGD-UHFFFAOYSA-N- 分子式
- C8H16OS
- 平均分子量
- 160.28 g/mol
- 単同位体質量
- 160.0921863
概要
2-methyl-4-propyl-1,3-oxathiane is an organosulfur heterocyclic compound and an oxacycle that is 1,3-oxathiane substituted by a methyl group at position 2 and a propyl group at position 4 respectively. It has a role as a metabolite. It is an oxacycle and an organosulfur heterocyclic compound.
名称と識別子
- 優先名称
- cis-2-Methyl-4-propyl-1,3-oxathiane
- IUPAC
- 2-methyl-4-propyl-1,3-oxathiane
- 現地名
- 2α-メチル-4α-プロピル-1,3-オキサチアン
- 英語名
- 2-Methyl-4-propyl-1,3-oxathiane
- 分子式
- C8H16OS
- 分子量
- 160.28
名称と別名
cis-2-Methyl-4-propyl-1,3-oxathiane1,3-Oxathiane, 2-methyl-4-propyl-, cis-RefChem:881532-Methyl-4-propyl-1,3-oxathiane67715-80-4Tropathiane1,3-Oxathiane, 2-methyl-4-propyl-2-tropical oxathianeFEMA No. 3578UNII-40P17KW8WLMFCD00673203DTXSID9047706
名称をさらに表示
2α-メチル-4β-プロピル-1,3-オキサチアン2β-メチル-4α-プロピル-1,3-オキサチアン2β-メチル-4β-プロピル-1,3-オキサチアン2-メチル-4-プロピル-1,3-オキサチアン2α-メチル-4α-プロピル-1,3-オキサチアン2-メチル-4-プロピル-1,3-オキサチアン (cis-, trans-混合物)2-メチル-4-N-プロピル-1,3-オキサチアン (CIS-, TRANS-混合物)2-メチル-4-プロピル-1,3-オキサチアン、CIS体およびTRANS体混合物トロパチアン(Z)-Galbanum oxathiane2-methyl-4-propyl -1, 3-oxatiane2-METHYL-4-N-PROPYL-1,3-OXATHIANE2-Methyl-4-propyl-1,3-oxathiane (2S,4R)-2-methyl-4-propyl-1,3-oxathiane
starbld00002202-Methyl-4-propyl-1,3 oxathiane59323-76-140P17KW8WLFEMA 3578C8H16OS(Z)-2-Methyl-4-propyl-1,3-oxathiane2-Methyl-4-propyl-cis-1,3-Oxathiane
データベース識別子
- CAS
59323-76-1、67715-80-4- PubChem CID
- 101010
- DTXSID
DTXSID9047706- ChEMBL
CHEMBL3183970- ChEBI
CHEBI:87335- EC Number
- 261-699-8、614-109-1
- Nikkaji
- J24.392B
物性
構造計算による物性
- XLogP
- 2.7
- 極性表面積
- 34.5 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
- 2
- 重原子数
- 10
- 形式電荷
- 0
- 複雑度
- 95.3
実験および物理化学的性質
Fragrances
Fragrance Ingredient (2-Methyl-4-propyl-1,3-oxathiane) -> IFRA transparency List
Fragrance Ingredient (cis-2-Methyl-4-propyl-1,3-oxathiane) -> IFRA transparency List
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.970-0.982
Flavoring AgentsEU Flavoring substances
Solubility
insoluble in water; miscible in alcohol and oil
(in ethanol)
Boiling Point89-90 °C (12mm Hg)
Refractive Index1.475-1.485
物理化学的性質
- 沸点
- 218 · 218-220 °C (lit.)
- 比重(密度)
- 0.975 g/mL · 0.975 g/mL at 25 °C (lit.)
- 屈折率
- 1.48 · 1.4800
- FEMA
- 3578 · 3578 | 2-METHYL-4-PROPYL-1,3-OXATHIANE
- 闪点
- 50 °C · 50 °C
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
Not Classified
Aggregated GHS information provided per 1499 reports by companies from 10 notifications to the ECHA C&L Inventory.
Warning
H226 (99.5%): Flammable liquid and vapor [Warning Flammable liquids]
P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403+P235, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 209 reports by companies from 5 notifications to the ECHA C&L Inventory.
危険有害性情報
Regulatory Information
Chemical: 1,3-Oxathiane, 2-methyl-4-propyl-, cis-
Chemical: 1,3-Oxathiane, 2-methyl-4-propyl-
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
REACH registered substance: cis-2-methyl-4-propyl-1,3-oxathiane (EC: 261-699-8)
1,3-Oxathiane, 2-methyl-4-propyl-: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - 1,3-Oxathiane, 2-methyl-4-propyl-: Environment tier I assessment
Hazard Classes and Categories
Flam. Liq. 3 (99.5%)
Not Classified
安全データ
- wgk
- 3
- ridadr
- UN 1993
- hs_code
- 29349990
- risk_code
- 10
- 消防法
- 危-4-2-III
- safety_code
- 3/7-15-36-3/9/49-29/56
- hazard_class
- 3
- packing_group
化学と産業
薬理情報
Cellular LocationsMembrane
用途と製造
Household ProductsInformation on 10 consumer products that contain Cis-2-Methyl-4-Propyl-1,3-Oxathiane in the following categories is provided:
Use Classification
Fragrance Ingredients
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
General Manufacturing Information1,3-Oxathiane, 2-methyl-4-propyl-, (2R,4S)-rel-: ACTIVE
応用分野
天然物の起源Reported found in passion fruit.
一般的な説明2-Methyl-4-propyl-1,3-oxathiane (mixture of cis and trans) is the key sulfur-containing aroma and flavor compound of yellow passion fruit.
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