基本情報
- CAS
3051-22-7- 標準SMILES
CCCCCCCC1CCCC(=O)O1- InChIKey
QRPLZGZHJABGRS-UHFFFAOYSA-N- 分子式
- C12H22O2
- 平均分子量
- 198.3 g/mol
- 単同位体質量
- 198.16197994
概要
Xi-5-Dodecanolide is a delta-lactone.
名称と識別子
- 優先名称
- delta-Dodecalactone
- IUPAC
- 6-heptyloxan-2-one
- 現地名
- δ-ドデカノラクトン
- 英語名
- delta-Dodecalactone
- 分子式
- C12H22O2
- 分子量
- 198.3
名称と別名
DELTA-DODECALACTONE713-95-15-DodecanolideDodecan-5-olide2H-Pyran-2-one, 6-heptyltetrahydro-5-Hydroxydodecanoic acid lactonen-Heptyl-delta-valerolactoneFEMA No. 2401delta-Heptyl-delta-valerolactoneDodecanoic acid, 5-hydroxy-, delta-lactone33DIC582TLAI 3-36030
名称をさらに表示
δ-ドデカノラクトン(5R)-5β-オクチル-3,4-ジヒドロフラン-2(5H)-オン(R)-5-オクチル-4,5-ジヒドロフラン-2(3H)-オン(4R)-4-ヒドロキシドデカン酸ラクトンジヒドロ-5β-オクチル-2(3H)-フラノン(R)-テトラヒドロ-5-オクチルフラン-2-オン5-ヒドロキシドデカン酸ラクトンδ-ドデカラクトン(5R)-5β-オクチルテトラヒドロフラン-2-オン5β-オクチル-4,5-ジヒドロフラン-2(3H)-オン5-ヒドロキシドデカン酸δ-ラクトン(R)-5β-オクチルジヒドロフラン-2(3H)-オン(R)-5-オクチルジヒドロフラン-2(3H)-オン(R)-5-オクチルテトラヒドロフラン-2-オン5-ドデカノリド(R)-5β-オクチル-4,5-ジヒドロ-2(3H)-フラノン(R)-5-オクチルオキソラン-2-オン(R)-ジヒドロ-5-オクチルフラン-2(3H)-オン(5R)-5-オクチル-4,5-ジヒドロフラン-2(3H)-オン(5R)-5-オクチルテトラヒドロフラン-2-オンδ-DodecalactoneFEMA 2401D-DODECALACTONEDODECANOLACTONEGamma Dodecalatone(±)-δ-heptyl-δ-valerolactone5-hydroxydodecanoicacidlactone
データベース識別子
- CAS
3051-22-7、713-95-1- PubChem CID
- 12844
- DTXSID
DTXSID9047596- ChEMBL
CHEMBL4636895- ChEBI
CHEBI:171817- UNII
- 33DIC582TL
- EC Number
- 211-932-4
- Nikkaji
- J102.254G
物性
構造計算による物性
- XLogP
- 3.6
- 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
- 14
- 形式電荷
- 0
- 複雑度
- 166
実験および物理化学的性質
Chemical ClassesOther Classes -> Lactones
LipidsFatty Acyls [FA] -> Fatty esters [FA07] -> Lactones [FA0704]
FragrancesFragrance Ingredient (delta-Dodecalactone) -> IFRA transparency List
OdorPOWERFUL, FRESH-FRUIT, OILY ODOR
Taste
CREAMY TASTE
AT LOW LEVELS HAS PEACH, PEAR, PLUM-LIKE FLAVOR
Food AdditivesFLAVOR ENHANCER, FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.942-0.950
Flavoring AgentsEU Flavoring substances
Color/FormCOLORLESS TO VERY PALE STRAW-YELLOW LIQUID; VISCOUS
Solubility
INSOL IN WATER
SOL IN ETHANOL; POORLY SOL IN PROPYLENE GLYCOL
very soluble in alcohol, propylene glycol and vegetable oil; insoluble in water
(in ethanol)
Boiling Point
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% (1649 of 1730) of all reports.
Not Classified
Aggregated GHS information provided per 1730 reports by companies from 13 notifications to the ECHA C&L Inventory.
危険有害性情報
Regulatory Information
Chemical: 2H-Pyran-2-one, 6-heptyltetrahydro-
Regulation (EC) No 1831/2003 (amended)
2H-Pyran-2-one, 6-heptyltetrahydro- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 2H-Pyran-2-one, 6-heptyltetrahydro- 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: Dodecan-5-olide (EC: 211-932-4)
2H-Pyran-2-one, 6-heptyltetrahydro-: Does not have an individual approval but may be used under an appropriate group standard
Hazards SummaryAnimal experiments with technical grade compound: no eye or skin irritation; Oral LD50 (rat) >5000 mg/kg; [HSDB] A skin and eye irritant; [MSDSonline]
FDA Requirements121.1164; TOLERANCE 10 PPM IN MARGARINE
Hazard Classes and CategoriesNot Classified
毒性情報
Non-Human Toxicity ExcerptsANIMAL STUDIES USING RATS, RABBITS & GUINEA PIGS. THE TECHNICAL GRADE COMPD DID NOT PRODUCE EYE OR SKIN IRRITATION OR PHOTOCHEM IRRITATION IN RABBITS OR GUINEA PIGS.
法規制情報
化学と産業
薬理情報
Cellular LocationsMembrane
用途と製造
Uses
Used as flavoring agent; [HSDB]
FLAVOR CHEMICAL
FOOD ADDITIVE, FLAVORING
U.S. Exports
(1972) No Data
(1975) No Data
U.S. Imports
(1972) No Data
(1975) No Data
U.S. Production
2020: 540 lb
(1972) NOT PRODUCED IN THE US
(1975) NOT PRODUCED IN THE US
Consumer UsesFragrance
Methods of ManufacturingBY LACTONIZATION OF 5-HYDROXYDODECANOIC ACID.
Household ProductsInformation on 9 consumer products that contain Delta-Dodecalactone in the following categories is provided:
Use Classification
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
General Manufacturing Information
2H-Pyran-2-one, 6-heptyltetrahydro-: ACTIVE
BAKED GOODS, 0.06 PPM; GELATINS & PUDDINGS, 0.06 PPM; TOPPINGS, 10 PPM.
FEMA NUMBER 2401
応用分野
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