DL-3-ヒドロキシ酪酸エチル
Ethyl 3-Hydroxybutyrate
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基本情報
- CAS
35608-64-1- 標準SMILES
CCOC(=O)CC(C)O- InChIKey
OMSUIQOIVADKIM-UHFFFAOYSA-N- 分子式
- C6H12O3
- 平均分子量
- 132.16 g/mol
- 単同位体質量
- 132.07864424
概要
Ethyl 3-hydroxybutyrate is a clear colorless liquid. (NTP, 1992)
名称と識別子
- 優先名称
- Ethyl 3-Hydroxybutyrate
- IUPAC
- ethyl 3-hydroxybutanoate
- 現地名
- DL-3-ヒドロキシ酪酸エチル
- 英語名
- Ethyl 3-hydroxybutyrate
- 分子式
- C6H12O3
- 分子量
- 132.16
名称と別名
Ethyl 3-hydroxybutyrateEthyl 3-hydroxybutanoate5405-41-4Ethyl beta-hydroxybutyrateButanoic acid, 3-hydroxy-, ethyl esterEthyl dl-3-hydroxybutyrateFEMA No. 3428Butyric acid, 3-hydroxy-, ethyl esterEthyl (1)-3-hydroxybutyrateDTXSID60253053-hydroxybutyric acid ethyl esterNSC-8115
名称をさらに表示
DL-3-ヒドロキシ酪酸エチルエチル 3ヒドロキシブチレ-ト3-ヒドロキシ酪酸エチル3‐ヒドロキシ酪酸エチル3-ヒドロキシブタン酸エチル3-hydroxybutyrateETHOXIFF3-Hydroxy-butanoic acid ethyl esterButanoicacid,3-hydroxy-,ethylesterFEMA 3428Ethyl 3-hydroxybutyrCH3CH(OH)CH2C(O)OC2H5
NSC-4291652008C87PVDTXCID105305CHEBI:876853-hydroxybutanoic acid ethyl esterRefChem:138698226-456-2252-642-8
データベース識別子
- CAS
35608-64-1、5405-41-4、56816-01-4- PubChem CID
- 62572
- DTXSID
DTXSID6025305- ChEBI
CHEBI:87685- UNII
- 52008C87PV
- EC Number
- 226-456-2、252-642-8
- Nikkaji
- J140.266H
物性
構造計算による物性補完中
- XLogP
- 0.2
- 極性表面積
- 46.5 Ų
- 水素結合供与体数
- 1
- 水素結合受容体数
- 3
- 回転可能結合数
- 4
- 重原子数
- 9
- 形式電荷
- 0
- 複雑度
- 90.3
実験および物理化学的性質
FragrancesFragrance Ingredient (Ethyl 3-hydroxybutyrate) -> IFRA transparency List
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density
1.017 (NTP, 1992) - Denser than water; will sink
1.010-1.017
Flavoring AgentsEU Flavoring substances
Solubility
greater than or equal to 100 mg/mL at 73 °F (NTP, 1992)
100 g in 100 ml water at 23�C
(in ethanol)
Flash Point148 °F (NTP, 1992)
Boiling Point
338 °F at 760 mmHg (NTP, 1992)
170.00 to 175.00 °C. @ 760.00 mm Hg
170 °C; 67 °C (4 mm Hg)
Refractive Index1.416-1.424
Physical Description
Ethyl 3-hydroxybutyrate is a clear colorless liquid. (NTP, 1992)
colourless viscous liquid with fruity grape green odour
物理化学的性質
- 沸点
- 170 °C · 170 °C (lit.)
- 比重(密度)
- 1.017 g/mL · 1.017 g/mL at 25 °C (lit.)
- 屈折率
- 20 · n20/D 1.42(lit.)
- FEMA
- 3428 · 3428 | ETHYL 3-HYDROXYBUTYRATE
- 闪点
- 148 °F · 148 °F
- 貯蔵温度
- 2 · Sealed in dry,2-8°C
- 溶解性
- クロロホルム（微量）、メタノール（微量）
- 酸解離定数(Pka)
- 14.45 · 14.45±0.20(Predicted)
- 外見
- 液体
- 色
- 無色透明
- 臭い (Odor)
- 100 %で。フルーティーな緑ブドウのトロピカルな香り · 100.00%で。フルーティーな緑ブドウのトロピカルな香り
- においのタイプ
- フルーティーな
- 由来生物
- synthetic
- JECFA Number
- 594 · 594
- BRN
- 1446190 · 1446190
- 化粧品成分の機能
- 香料
- InChI
- 1S/C6H12O3/c1-3-9-6(8)4-5(2)7/h5,7H,3-4H2,1-2H3
- InChIKey
- OMSUIQOIVADKIM-UHFFFAOYSA-N
- SMILES
- CCOC(=O)CC(C)O
- LogP
- -0.02 · -0.02
- CAS データベース
- 5405 · 5405-41-4(CAS DataBase Reference)
- NISTの化学物質情報
- 3 · Butanoic acid, 3-hydroxy-, ethyl ester(5405-41-4)
- EPAの化学物質情報
- 3 · Ethyl 3-hydroxybutyrate (5405-41-4)
化学的性質
化学的特性Ethyl-3-hydroxybutyrate is a clear colorless viscous liquid and has a fresh, fruity, grape odor. It is one of the main aroma components of wine. It occurs naturally in fruits such as pineapple, tamarillo fruit, caja fruit and naranjilla fruit.
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
This chemical does not meet GHS hazard criteria for 4% (66 of 1638) of reports.
Warning
H226 (96%): 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 1638 reports by companies from 3 notifications to the ECHA C&L Inventory.
Warning
危険有害性情報
Regulatory Information
Chemical: Butanoic acid, 3-hydroxy-, ethyl ester
Butanoic acid, 3-hydroxy-, ethyl ester: Does not have an individual approval but may be used under an appropriate group standard
DOT LabelCombustible Liquid
Fire HazardsThis chemical is combustible. (NTP, 1992)
Health HazardsSYMPTOMS: This compound may cause irritation.
Reactive GroupAlcohols and Polyols
EPA Safer ChemicalChemical: Butanoic acid, 3-hydroxy-, ethyl ester
Reactivity ProfileETHYL 3-HYDROXYBUTYRATE is incompatible with strong oxidizing agents and strong bases. (NTP, 1992)
Air and Water ReactionsWater soluble.
Hazard Classes and Categories
Flam. Liq. 3 (96%)
Flammable liquids - Category 4
安全と保護具
Fire FightingFires involving this material can be controlled with a dry chemical, carbon dioxide or Halon extinguisher. (NTP, 1992)
First Aid
EYES: First check the victim for contact lenses and remove if present. Flush victim's eyes with water or normal saline solution for 20 to 30 minutes while simultaneously calling a hospital or poison control center. Do not put any ointments, oils, or medication in the victim's eyes without specific instructions from a physician. IMMEDIATELY transport the victim after flushing eyes to a hospital even if no symptoms (such as redness or irritation) develop.
Nonfire Spill Response
SMALL SPILLS AND LEAKAGE: If you should spill this chemical, use absorbent paper to pick up all liquid spill material. Seal the absorbent paper, as well as any of your clothing which may be contaminated, in a vapor-tight plastic bag for eventual disposal. Wash any surfaces you may have contaminated with a soap and water solution. Do not reenter the contaminated area until the Safety Officer (or other responsible person) has verified that the area has been properly cleaned.
Isolation and EvacuationExcerpt from ERG Guide 128 [Flammable Liquids (Water-Immiscible)]:
Personal Protective Equipment (PPE)
RECOMMENDED RESPIRATOR: Where the neat test chemical is weighed and diluted, wear a NIOSH-approved half face respirator equipped with an organic vapor/acid gas cartridge (specific for organic vapors, HCl, acid gas and SO2) with a dust/mist filter. (NTP, 1992)
安全データ
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- UN 2394
- hs_code
- 29181980
- 化審法
- (2)-1430
- 消防法
- 危-4-2-III
- safety_code
- 23-24/25
- hazard_class
- CBL
- 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
EPA Safer Chemical Functional Use Classes -> Solvents
Safer Chemical Classes -> Green half-circle - The chemical is expected to be of low concern
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
General Manufacturing InformationButanoic acid, 3-hydroxy-, ethyl ester: ACTIVE
応用分野
用途香料添加剤(FLAVOURING AGENTS)(JECFA FOOD ADDITIVES SERIES 44 (2000) )
天然物の起源Reported found in passion fruit, rum, sherry, wine, orange juice, guava, pineapple, tea, mango, wood apple, mountain papaya, naranjilla fruit, quince and hog plum (Spondias mombins L.)
使用Ethyl 3-hydroxybutyrate is a fragrance found in wine and Tribolium castaneum. It is a reagent used to synthesize α-azido carboxylic acids. It is also used in Palladium mediated spiroketal synthesis.
一般的な説明Ethyl 3-hydroxybutyrate is a clear colorless liquid. (NTP, 1992)
調製方法
製造方法Ethyl 3-hydroxybutyrate is synthesized by catalytic hydrogenation of ethyl acetoacetate.
上流・下流製品情報
上流原料
下流製品
補足説明
定義ChEBI: Ethyl 3-hydroxybutyrate is the fatty acid ethyl ester of 3-hydroxybutyric acid. It has a role as a metabolite. It derives from a 3-hydroxybutyric acid.
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