基本情報
- 標準SMILES
CCCCOC(=O)CCC- InChIKey
XUPYJHCZDLZNFP-UHFFFAOYSA-N- 分子式
- C8H16O2
- 平均分子量
- 144.21 g/mol
- 単同位体質量
- 144.11502975
概要
Butyl butyrate appears as a colorless liquid. Insoluble in water. A marine pollutant. Poses a threat to the aquatic environment. Immediate steps should be taken to prevent spread to the environment. May penetrate soils and contaminate groundwater and nearby waterways. Mildly irritates the eyes and skin.
名称と識別子
- 優先名称
- Butyl butyrate
- IUPAC
- butyl butanoate
- 現地名
- 酪酸ブチル
- 英語名
- Butyl butyrate
- 分子式
- C8H16O2
- 分子量
- 144.21
名称と別名
Butyl butyrate109-21-7Butyl butanoaten-Butyl butyrateButanoic acid, butyl ester1-Butyl butyraten-Butyl butanoateN-BUTYL N-BUTYRATEButyl butylateButyric acid, butyl esterButyl n-butyraten-Butyl n-butanoate
名称をさらに表示
酪酸ブチルブチルブチラートブタン酸ブチルブチルブチレ-トN-酪酸N-ブチルn-酪酸 n-ブチルN‐酪酸N‐ブチルFEMA 2186ButanoicacidbutylesterBUTYL BUTYRATE, NATURAL
FEMA No. 2186Butyric acid n-butyl ester1BHV00T1M4NSC-8458DTXSID7041702CHEBI:87429RefChem:122231DTXCID5021702
データベース識別子
- CAS
109-21-7- PubChem CID
- 7983
- DTXSID
DTXSID7041702- ChEBI
CHEBI:87429- UNII
- 1BHV00T1M4
- EC Number
- 203-656-8
- Nikkaji
- J2.876B
物性
構造計算による物性
- XLogP
- 2.2
- 極性表面積
- 26.3 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
- 6
- 重原子数
- 10
- 形式電荷
- 0
- 複雑度
- 89.3
実験および物理化学的性質
LipidsFatty Acyls [FA] -> Fatty esters [FA07] -> Short fatty esters [FA0710]
SolventsSolvents -> Esters (<C12)
SpringerMaterials PropertiesDensity
FragrancesFragrance Ingredient (Butyl butyrate) -> IFRA transparency List
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density
0.872 at 68 °F (USCG, 1999) - Less dense than water; will float
0.867-0.871
0.872
0.872 @ 20°C
Flavoring AgentsEU Flavoring substances
Solubility
0.5 mg/mL at 20 °C
miscible with alcohol, ether, most vegetable oils; slightly soluble in propylene glycol, water
1 ml in 3 ml 70% alcohol (in ethanol)
Flash Point
128 °F (USCG, 1999)
128 °F
Boiling Point
332 °F at 760 mmHg (USCG, 1999)
166.00 °C. @ 760.00 mm Hg
165 °C
332 °F
166 °C @760 [mm Hg]
Melting Point
-133 °F (USCG, 1999)
-91.5 °C
-133 °F
Vapor Pressure
10.34 mmHg (USCG, 1999)
1.81 [mmHg]
10.34 mmHg
物理化学的性質
- 融点
- -92 °C · -92 °C
- 沸点
- 164 · 164-165 °C (lit.)
- 比重(密度)
- 0.869 g/mL · 0.869 g/mL at 25 °C (lit.)
- 蒸気圧
- 1.32 hPa · 1.32hPa at 20℃
- 屈折率
- 20 · n20/D 1.406(lit.)
- FEMA
- 2186 · 2186 | BUTYL BUTYRATE
- 闪点
- 121 °F · 121 °F
- 貯蔵温度
- Flammables area
- 溶解性
- 0.5 g/リットル · 0.50g/リットル
- 外見
- 液体
- 色
- 無色透明～淡黄色
- 臭い (Odor)
- 100 %で。フルーティーなバナナ · 100.00%で。フルーティーなバナナ パイナップル グリーン チェリー トロピカル フルーツ 熟したフルーツ ジューシーなフルーツ
- においのタイプ
- フルーティーな
- 由来生物
- synthetic
- 爆発限界(explosive limit)
- 1 % · 1%(V)
- 臭気閾値(Odor Threshold)
- 0.0048 ppm · 0.0048ppm
- 水溶解度
- 水に溶ける。 (1g/L)。
- Merck
- 14 · 14,1556
- JECFA Number
- 151 · 151
- BRN
- 1747101 · 1747101
- Henry's Law Constant
- 1.7 · 1.7×10-2 mol/(m3Pa) at 25℃, Brockbank (2013)
- 化粧品成分の機能
- 香料
- InChI
- 1S/C8H16O2/c1-3-5-7-10-8(9)6-4-2/h3-7H2,1-2H3
- InChIKey
- XUPYJHCZDLZNFP-UHFFFAOYSA-N
- SMILES
- CCCCOC(=O)CCC
- LogP
- 2.16 at · 2.16 at 20℃
- CAS データベース
- 109 · 109-21-7(CAS DataBase Reference)
- NISTの化学物質情報
- Butyl butyrate(109-21-7)
- EPAの化学物質情報
- Butyl butyrate (109-21-7)
化学的性質
化学的特性Butyl Butyrate is a liquid with a sweet, fruity odor. It is a volatile constituent of many fruits and honey and is used in fruit flavor compositions.
安全と法規制
GHS分類
GHS Classification
Warning
H226: 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)
Warning
H226 (100%): 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)
危険有害性情報
Regulatory Information
Chemical: Butanoic acid, butyl ester
Butanoic acid, butyl ester is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Butanoic acid, butyl ester are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)
Status: Active Update: 11-01-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/20635
Butyl butyrate: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - Butanoic acid, butyl ester: Human health tier I assessment
DOT LabelClass 9
Fire HazardsExcerpt from ERG Guide 171 [Substances (Low to Moderate Hazard)]:
Health HazardsInhalation or ingestion causes headache, dizziness, nausea, vomiting, and narcosis. Contact with liquid irritates eyes. (USCG, 1999)
Hazards Summary
A moderate skin irritant; [RTECS] A mild skin and eye irritant; [CAMEO] A skin and eye irritant; Inhalation or ingestion may cause headache, dizziness, nausea, vomiting, and narcosis; [CHRIS] A moderate eye, mucous membrane, and respiratory tract irritant; [OSHA] Safe when used as a flavoring agent in food; [JECFA] An irritant; Vapors may cause dizziness or suffocation; Narcotic in high concentrations; [Acros Organics MSDS]
Reactive GroupEsters, Sulfate Esters, Phosphate Esters, Thiophosphate Esters, and Borate Esters
Reactivity Profile
BUTYL BUTYRATE reacts with acids to liberate heat along with butyl alcohol and butyric acid. Strong oxidizing acids may cause a vigorous reaction that is sufficiently exothermic to ignite the reaction products. Heat is also generated by interaction with caustic solutions. Flammable hydrogen is generated by mixing with alkali metals and hydrides. May attack some forms of plastics (USCG, 1999).
Air and Water ReactionsInsoluble in water.
Hazard Classes and Categories
Flam. Liq. 3 (100%)
Flammable liquid - category 3
Flammable liquids - Category 3
Flam. Liq. 3
安全と保護具
Fire FightingExcerpt from ERG Guide 171 [Substances (Low to Moderate Hazard)]:
First AidINHALATION: Move victim to fresh air and call a physician; give artificial respiration if necessary.
Nonfire Spill ResponseExcerpt from ERG Guide 171 [Substances (Low to Moderate Hazard)]:
Isolation and EvacuationExcerpt from ERG Guide 171 [Substances (Low to Moderate Hazard)]:
Protective Action Criteria (PAC)
14 [mg/m3]
150 [mg/m3]
910 [mg/m3]
Personal Protective Equipment (PPE)All-purpose canister mask or chemical cartridge respirator; glass or face (USCG, 1999)
毒性情報
Adverse EffectsNeurotoxin - Acute solvent syndrome
安全データ
- wgk
- 2
- tsca
- TSCA listed
- rtecs
- ES8120000
- ridadr
- UN 3272 3/PG 3
- 毒性
- mouse,LD50,intraperitoneal,8900mg/kg (8900mg/kg),Food and Cosmetics Toxicology. Vol. 17, Pg. 521, 1979.
- hs_code
- 29156000
- risk_code
- 10
- 化審法
- (2)-779
- 消防法
- 危-4-2-III
- safety_code
- 2-24/25
- hazard_class
- 3
- packing_group
- III
- Hazard Classifications
- Aquatic Chronic 2Flam. Liq. 3
- ストレージクラス
- 3 - Flammable liquids
化学と産業
薬理情報
Cellular LocationsExtracellular
用途と製造
UsesPermitted for use as an inert ingredient in non-food pesticide products; [EPA] Used as flavoring agent or adjuvant; [FDA] Used to make printed circuit boards and in the flavoring and fragrance industries; [OSHA]
U.S. Production2023: 50,000 - <250,000 lb
Industry UsesIntermediate
Use Classification
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
General Manufacturing Information
All Other Basic Organic Chemical Manufacturing
Butanoic acid, butyl ester: ACTIVE
応用分野
用途香料 、 バナナ、パイナップルなどの果実フレーバー
天然物の起源Reported found in fresh apple, apple juice, banana, orange juice, orange peel oil, melon, strawberry, Passiflora mollisima, soybean, honey and blue cheese.
使用Butyl butyrate can be used as a reactant to synthesize:N-(Phenylmethyl)butanamide by reacting with benzylamine via ester-amide exchange reaction in the presence of supported graphene oxide catalyst.Cyclohexyl butyrate by acylation reaction with cyclohexanol using a ruthenium pincer PNN complex catalyst.Butyl ether by triiron dodecacarbonyl catalyzed hydrosilylation reaction.
一般的な説明A colorless liquid. Insoluble in water. A marine pollutant. Poses a threat to the aquatic environment. Immediate steps should be taken to prevent spread to the environment. May penetrate soils and contaminate groundwater and nearby waterways. Mildly irritates the eyes and skin.
調製方法
製造方法By passing vapors of n-butyl alcohol over MnO2 or ZnO at 400°C, also by passing vapors of n-butyl alcohol over CuO-VO at 180 to 200°C.
上流・下流製品情報
上流原料
下流製品
サプライヤー50 社
国药集团化学试剂有限公司86-21-63210123 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
武汉欣扬瑞和化学科技有限公司13720274133 · [email protected]
武汉欣扬瑞和化学科技有限公司153-07155313 15307155313 · [email protected]
T&W GROUP021-61551611 13296011611 · [email protected]
爱斯特（成都）生物制药股份有限公司+86-28-85122536 85324413 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
宜兴市文成化工有限公司13961572207 13961572207 · [email protected]
衢州明锋化工有限公司0570-3062502 13819002126;13819008176 · [email protected]
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]
阿法埃莎（中国）化学有限公司400-6106006 · [email protected]
武汉卡诺斯科技有限公司027-83238443 15327105076 · [email protected]
广东云星生物技术有限公司0751-18902340975/189023400307 18902340307 · [email protected]
上海瀚鸿科技股份有限公司021-54306202 13764082696 · [email protected]
成都蜀擎医药科技有限公司028-18109011186 18109011186 · [email protected]
山东洛克化工有限公司17653113209 13065062079 · [email protected]
吉良化学21-62165282 · [email protected]
山东西亚化学有限公司13355009207 13355009207 · [email protected]
玛雅试剂+86 (573) 82222445 (0)18006601000 452520369 · [email protected]
四川库利南科技有限公司400-1166-196 18981987031 · [email protected]
河南蔚源生物科技有限公司0371-27990887 13703782753 · [email protected]
天津希恩思生化科技有限公司400 638 7771 · [email protected]
Xiamen AmoyChem Co., Ltd+86-86-5926051114 · [email protected]
南京化学试剂股份有限公司025-58369808 17895012682 · [email protected]
艾科试剂4008-755-333 18080918076 · [email protected]
青岛保税区鲁联国际贸易有限公司0532-83893697 18561902820 · [email protected]
上海思域化工科技有限公司86-21-34053660 · [email protected]
赛默飞世尔科技（中国）有限公司800-810-5118 · [email protected]
北京伊诺凯科技有限公司400-810-7969 010-59572699 · [email protected]
TCI AMERICA800-4238616 · [email protected]
TOKYO CHEMICAL INDUSTRY CO., LTD.03-36680489 · [email protected]
TCI Europe320-37350700 · [email protected]
北京环宇世纪化学科技有限公司hysj_bj.com
上海将来实业股份有限公司021-61552785 · [email protected]
日照力德士化工有限公司010-51268198 · [email protected]
美岚实业（上海）有限公司021-58958189 · [email protected]
上海爱蝶实业有限公司021-58957966 18930537195 · [email protected]
成都零六生物科技有限公司400-1166-196 13458535857 · [email protected]
湖北瑞今化学有限公司027 83642615 13995607107 · [email protected]
广拓化学（上海）有限公司021-60899189-8001 18918189673 · [email protected]
上海麦克林生化科技股份有限公司15221275939 15221275939 · [email protected]
成都润泽本土化工有限公司13096311329 028-88469284 616445927 · [email protected]
Sigma-Aldrich西格玛奥德里奇(上海)贸易有限公司021-61415566 800-8193336 · [email protected]
康迪斯化工(湖北)有限公司13343438265 · [email protected]
九鼎化学（上海）科技有限公司4009209199 · [email protected]
厦门志信化学有限公司+86-5922680277 +86-13806087780 · [email protected]
泰安嘉岳生物化工有限公司15318151873 · [email protected]
山东智尚新材料有限公司+8617653113209 · [email protected]
上海玻尔化学试剂有限公司19102157732 · [email protected]
補足説明
定義ChEBI: A butanoate ester of butan-1-ol.
関連反応
5 件
関連ノート
読み込み中…