基本情報
- CAS
16493-80-4- 標準SMILES
CCCCC(CC)CCC(=O)O- InChIKey
PWKJMPFEQOHBAC-UHFFFAOYSA-N- 分子式
- C10H20O2
- 平均分子量
- 172.26 g/mol
- 単同位体質量
- 172.14632988
概要
4-Ethyloctanoic acid is a medium-chain fatty acid.
名称と識別子
- 優先名称
- 4-Ethyloctanoic acid
- IUPAC
- 4-ethyloctanoic acid
- 現地名
- 4-エチルオクタン酸
- 英語名
- 4-Ethyloctanoic acid
- 分子式
- C10H20O2
- 分子量
- 172.26
名称と別名
4-Ethyloctanoic acid16493-80-4Octanoic acid, 4-ethyl-4-Ethylcaprylic acidF9ESD8LYSQFEMA NO. 3800DTXSID40864683RefChem:98908DTXCID40813171240-560-5MFCD00506494SCHEMBL180777
名称をさらに表示
4-エチルオクタン酸Boldine Impurity 94-ethyl-octanoicaci4-Ethylcaprylicacid4-Ethyl ocanoic acid(4S)-4-ethyloctanoateOctanoicacid,4-ethyl-4-Ethyl ocatanoic acid4-Ethyloctanoic acid USP/EP/BP
FEMA 3800CHEBI:179551LMFA01030983s6039AKOS009157817CS-W016023AS-15968PD124098
データベース識別子
- CAS
16493-80-4- PubChem CID
- 61840
- DTXSID
DTXSID40864683- ChEMBL
CHEMBL1789171- ChEBI
CHEBI:179551- UNII
- F9ESD8LYSQ
- EC Number
- 240-560-5
- Nikkaji
- J318.218E
物性
構造計算による物性
- XLogP
- 3.6
- 極性表面積
- 37.3 Ų
- 水素結合供与体数
- 1
- 水素結合受容体数
- 2
- 回転可能結合数
- 7
- 重原子数
- 12
- 形式電荷
- 0
- 複雑度
- 121
実験および物理化学的性質
LipidsFatty Acyls [FA] -> Fatty Acids and Conjugates [FA01] -> Unsaturated fatty acids [FA0103]
FragrancesFragrance Ingredient (4-Ethyloctanoic acid) -> IFRA transparency List
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.898-0.908
Flavoring AgentsEU Flavoring substances
Solubility
slightly
Slightly soluble in water; soluble in hexane
soluble (in ethanol)
Boiling Point
110.00 °C. @ 1.00 mm Hg
110 °C (1 mm Hg)
Refractive Index1.430-1.439
Physical DescriptionLiquid; fruity, floral aroma
物理化学的性質
- 沸点
- 163 °C · 163 °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
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 1447 reports by companies from 6 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: Octanoic acid, 4-ethyl-
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Octanoic acid, 4-ethyl-: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - Octanoic acid, 4-ethyl-: Environment tier I assessment
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
安全データ
- wgk
- 3
- tsca
- TSCA listed
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 26-36
- 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 LocationsExtracellular
用途と製造
Use Classification
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
General Manufacturing InformationOctanoic acid, 4-ethyl-: ACTIVE
応用分野
天然物の起源Reported present in boiled and cooked mutton, ewe fat, heated lamb and mutton fat, lamb fat, raw lamb and goat and sheep cheese.
使用Five sulfur-containing flavor compounds were synthesized by the reaction of 4-ethyloctanoyl chloride with sulfur-containing alcohols or mercaptans. 4-ethyloctanoic acid is identified from flue-cured Virginia tobacco. Mainly used as daily flavor,food flavor,industrial flavor, nutrient, stabilizers, surfactants and emulsifiers.
サプライヤー100 社
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
济南远泽生物科技有限公司15063396929; 15063396929 · [email protected]
武汉欣扬瑞和化学科技有限公司153-07155313 15307155313 · [email protected]
清宁生物（江苏博泉生物科技有限公司）王 19352250998 13160238781 · [email protected]
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