基本情報
- CAS
705-86-2- 標準SMILES
CCCCCC1CCCC(=O)O1- InChIKey
GHBSPIPJMLAMEP-UHFFFAOYSA-N- 分子式
- C10H18O2
- 平均分子量
- 170.25 g/mol
- 単同位体質量
- 170.13067981
概要
6-pentyloxan-2-one is a delta-lactone that is 5-valerolactone substituted by a pentyl group at position 6. It has a role as a metabolite. It is functionally related to a 5-valerolactone.
名称と識別子
- 優先名称
- delta-Decalactone
- IUPAC
- 6-pentyloxan-2-one
- 現地名
- δ-デカノラクトン
- 英語名
- 5-Decanolide
- 分子式
- C10H18O2
- 分子量
- 170.25
名称と別名
DELTA-DECALACTONE705-86-26-Pentyltetrahydro-2H-pyran-2-one5-Decanolide6-pentyloxan-2-onedelta-Decanolactone5-Decalactone2H-Pyran-2-one, tetrahydro-6-pentyl-Decan-5-olidedelta-Decalactone (natural)FEMA No. 2361Tetrahydro-6-pentyl-2H-pyran-2-one
名称をさらに表示
δ-デカノラクトン(5S)-5-ヒドロキシデカン酸ラクトン(S)-6-ペンチルテトラヒドロ-2H-ピラン-2-オンテトラヒドロ-6α-ペンチル-2H-ピラン-2-オン5-ヒドロキシデカン酸ラクトン5-ヒドロキシデカン酸δ-ラクトン5-デカノリド(6S)-6α-ペンチルテトラヒドロ-2H-ピラン-2-オン(S)-5-ヒドロキシデカン酸1,5-ラクトン(S)-テトラヒドロ-6-ペンチル-2H-ピラン-2-オンデカン-1,5-オリドテトラヒドロ-6-ペンチル-2H-ピラン-2-オン3,4,5,6-テトラヒドロ-6-ペンチル-2H-ピラン-2-オン6-ペンチルテトラヒドロ-2H-ピラン-2-オン(6S)-6-ペンチルテトラヒドロ-2H-ピラン-2-オン(S)-δ-デカノラクトンδ-カプリノラクトン6-ペンチルテトラヒドロ-2-ピロン(S)-δ-デカノリドδ-デカラクトンδ-DecalactoneDecalactone DeltaD-DECALACTONEdelta-lactoneδ-DecanolactoneFEMA 2361
delta-Pentyl-delta-valerolactone.delta.-Decalactone5-Amyl-5-hydroxypentanoic acid lactoneDTXSID0044496.DELTA.-LACTONE-EINECS 211-889-1UNII-CNA0S5T234.delta.-Decanolide
データベース識別子
- CAS
705-86-2- PubChem CID
- 12810
- DTXSID
DTXSID0044496- ChEMBL
CHEMBL3182189- ChEBI
CHEBI:87327- UNII
- CNA0S5T234
- EC Number
- 211-889-1
- Nikkaji
- J35.391D
物性
構造計算による物性
- XLogP
- 2.5
- 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
- 4
- 重原子数
- 12
- 形式電荷
- 0
- 複雑度
- 143
実験および物理化学的性質
LipidsFatty Acyls [FA] -> Fatty esters [FA07] -> Lactones [FA0704]
CosmeticsMasking
FragrancesFragrance Ingredient (delta-Decalactone) -> IFRA transparency List
Food Additives
FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Food
Density0.964-0.971
Flavoring AgentsEU Flavoring substances
Solubility
very slightly
very soluble in alcohol and propylene glycol; insoluble in water
(in ethanol)
Boiling Point
117.00 to 120.00 °C. @ 0.02 mm Hg
281 °C
Melting Point-27.00 °C. @ 760.00 mm Hg
Refractive Index1.456-1.459
Physical Description
CBI; Liquid
colourless liquid with a coconut-fruity odour, butter-like on dilution
物理化学的性質
- 融点
- -27 °C · -27 °C (lit.)
- 沸点
- 117 · 117-120 °C/0.02 mmHg (lit.)
- 比旋光度
- 0 ° · 0°(neat)
- 比重(密度)
- 0.954 g/mL · 0.954 g/mL at 25 °C (lit.)
- 蒸気圧
- 0.63 Pa · 0.63Pa at 25℃
- 屈折率
- 20 · n20/D 1.458(lit.)
- FEMA
- 2361 · 2361 | DELTA-DECALACTONE
- 闪点
- 230 °F · >230 °F
- 貯蔵温度
- Sealed in dry,Room Temperature
- 溶解性
- クロロホルム（微量）、メタノール（微量）
- 外見
- 油
- 色
- 無色透明
- 比重
- 0.972 · 0.9720.954
- 臭い (Odor)
- 100 %で。新鮮で甘い、オイリーなココナッツ、フルーティーな桃、クリーミーな乳製品 · 100.00%で。新鮮で甘い、オイリーなココナッツ、フルーティーな桃、クリーミーな乳製品
- においのタイプ
- ココナッツ
- 由来生物
- synthetic
- 水溶解度
- 水 (28°C で 4 mg/ml)、アルコール、プロピレングリコールに可溶。
- JECFA Number
- 232 · 232
- BRN
- 117520 · 117520
- 化粧品成分の機能
- 香料香料
- InChI
- 1S/C10H18O2/c1-2-3-4-6-9-7-5-8-10(11)12-9/h9H,2-8H2,1H3
- InChIKey
- GHBSPIPJMLAMEP-UHFFFAOYSA-N
- SMILES
- CCCCCC1CCCC(=O)O1
- LogP
- 3.016 at · 3.016 at 25℃
- CAS データベース
- 705 · 705-86-2(CAS DataBase Reference)
- NISTの化学物質情報
- 5 · 5-Hydroxy decanoic acid, lactone(705-86-2)
- EPAの化学物質情報
- 2 H-Pyran-2-one, · 2H-Pyran-2-one, tetrahydro-6-pentyl- (705-86-2)
化学的性質
化学的特性5-Decanolide is a flavor constituent of many types of fruit, cheese, and other dairy products. It is a colorless, viscous liquid with a creamy-coconut, peach-like aroma.
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 95.3% (1647 of 1728) of all reports.
Not Classified
Aggregated GHS information provided per 1728 reports by companies from 7 notifications to the ECHA C&L Inventory.
危険有害性情報
Regulatory Information
Chemical: 2H-Pyran-2-one, tetrahydro-6-pentyl-
Regulation (EC) No 1831/2003 (amended)
2H-Pyran-2-one, tetrahydro-6-pentyl- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 2H-Pyran-2-one, tetrahydro-6-pentyl- 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)
REACH registered substance: Decan-5-olide (EC: 211-889-1)
2H-Pyran-2-one, tetrahydro-6-pentyl-: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesNot Classified
安全データ
- wgk
- 1
- tsca
- TSCA listed
- rtecs
- UQ1355000
- hs_code
- 29322090
- risk_code
- 36/37/38
- 化審法
- (5)-698
- 消防法
- 危-4-3-III
- hazard_code
- Xi
- hazard_note
- Irritant
- safety_code
- 24/25-37/39-26
- ストレージクラス
- 10 - Combustible liquids
化学と産業
薬理情報
Cellular LocationsMembrane
用途と製造
U.S. Production2023: 7,000,000 - <8,500,000 lb
Consumer UsesFragrance
Industry UsesFragrance
Household ProductsInformation on 14 consumer products that contain Delta-Decalactone in the following categories is provided:
Use Classification
Fragrance Ingredients
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Cosmetics -> Masking
General Manufacturing Information
All Other Chemical Product and Preparation Manufacturing
2H-Pyran-2-one, tetrahydro-6-pentyl-: ACTIVE
応用分野
用途有機合成原料。
天然物の起源Reported found in rum, coconut, raspberry, apricot, bilberry, peach, strawberry, Swiss cheese, other cheeses, butter, milk, milk powder, mutton fat, mango and nectarine.
使用Used in pharmaceutical preparations, feed additive, flavorings agent. Also used by food and flavor industries for its coconut fragrance and taste. It is also used as a reagent in the synthesis of (±)-Massoilactone (M197600); a chemical component with antibacterial activity found in volatile oils.
一般的な説明Measurement of optical rotatory dispersion and circular dichroism of (+) 5-decanolide (tetrahydro-6-pentyl-2H-pyran-2-one) has been reported.
調製方法
製造方法δ-Decalactone can be prepared by peracid oxidation of 2-pentylcyclopentanone. (R)-δ-decalactone is obtained in high optical purity by starting from (R)-2- pentylcyclopentanone . Hydrogenation or fermentation of massoia lactone is also a practicable method to produce this enantiomer. A newer development for the preparation ofδ-decalactone describes a carboxylation of 1-nonen-4-ol with carbon monoxide in the presence of a homogenous palladium catalyst in an aqueous system.
上流・下流製品情報
上流原料
サプライヤー100 社
国药集团化学试剂有限公司86-21-63210123 · [email protected]
北京华美互利生物化工010-56205725 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
衢州润东化工有限公司0570-8789886 18892685668 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
Shandong chuangyingchemical Co., Ltd.18853181302 · [email protected]
河北创海生物科技有限公司+86-86-13131129325 · [email protected]
河北展药生物科技有限公司15369953316 +8615369953316 · [email protected]
爱斯特（成都）生物制药股份有限公司+86-28-85122536 85324413 · [email protected]
Baoji Guokang Healthchem co.,ltd+8615604608665 15604608665 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
Hebei Yanxi Chemical Co., Ltd.+86-17531190177 · [email protected]
北京安司莫森技术有限公司010-82954736 13391601435 · [email protected]
科瑞迪化学400-821-5857 021-64326257 · [email protected]
Syntechem Co.,Ltd[email protected]
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]
天津中信凯泰化工有限公司022-66880623 · [email protected]
阿法埃莎（中国）化学有限公司400-6106006 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
上海诗丹德标准技术服务有限公司021-021-57127007-6622-6622 17621252073 · [email protected]
吉良化学21-62165282 · [email protected]
合肥天健化工有限公司551-65418679 15856988503;15837135945 · [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]
天津希恩思生化科技有限公司400 638 7771 · [email protected]
上海源叶生物科技有限公司18916372613 · [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]
上海遐瑞医药科技有限公司+86 21 61551611
TCI AMERICA800-4238616 · [email protected]
TOKYO CHEMICAL INDUSTRY CO., LTD.03-36680489 · [email protected]
TCI Europe320-37350700 · [email protected]
上海贤鼎生物科技有限公司4009209199 · [email protected]
越林试剂021-62960152 · [email protected]
上海将来实业股份有限公司400-0066400 13621662912 · [email protected]
成都零六生物科技有限公司400-1166-196 13458535857 · [email protected]
上海创赛科技有限公司400-6087598 15021221957 · [email protected]
上海永叶生物科技有限公司86-021-61559134 15921386130 · [email protected]
南京多隆生物科技有限公司18905173768 · [email protected]
江苏艾康生物医药研发有限公司025-66028182 17714375163 · [email protected]
上海孚一生物科技有限公司+86 (21) 61124340
安徽进博香料有限公司15102127101 15556562013 · [email protected]
湖北巨胜科技有限公司027-59599241 18871490274 · [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]
TargetMol中国（陶术生物）021-021-33632979 15002134094 · [email protected]
上海陶术生物科技股份有限公司+1-781-999-5354; +1-00000000000 · [email protected]
BOC Sciences16314854226; +8616314854226 · [email protected]
厦门志信化学有限公司+86-5922680277 +86-13806087780 · [email protected]
補足説明
定義ChEBI: A delta-lactone that is 5-valerolactone substituted by a pentyl group at position 6.
関連反応
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化合物ノート
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