16-メチルヘプタデカン酸
16-Methylheptadecanoic Acid
基本情報
- CAS
2724-58-5- 標準SMILES
CC(C)CCCCCCCCCCCCCCC(=O)O- InChIKey
XDOFQFKRPWOURC-UHFFFAOYSA-N- 分子式
- C18H36O2
- 平均分子量
- 284.5 g/mol
- 単同位体質量
- 284.27153039
概要
16-methylheptadecanoic acid is a methyl-branched fatty acid that is heptadecanoic acid (margaric acid) substituted by a methyl group at position 16. It is a long-chain fatty acid, a branched-chain saturated fatty acid and a methyl-branched fatty acid. It is functionally related to a heptadecanoic acid.
名称と識別子
- 優先名称
- 16-Methylheptadecanoic Acid
- IUPAC
- 16-methylheptadecanoic acid
- 現地名
- 16-メチルヘプタデカン酸
- 英語名
- Isostearic acid
- 分子式
- C18H36O2
- 分子量
- 284.48
名称と別名
Isooctadecanoic acid16-METHYLHEPTADECANOIC ACID2724-58-530399-84-9Heptadecanoic acid, 16-methyl-LZM5XA0ILLUNII-LZM5XA0ILLEINECS 220-336-316-methylmargaric acidEMERSOL 873DTXSID1040790CHEBI:84896
名称をさらに表示
イソオクタデカン酸イソステアリン酸16-メチルヘプタデカン酸isostearicIsostearinsure16-methyl-heptadecanoicaciISOSTEARIC ACID MIXED ISOMERSHeptadedecanoicacid,16-Methyl
DTXSID2027963RefChem:79038DTXCID507963220-336-3ISOSTEARIC ACIDPrisorine 350916-methyl-heptadecanoic acidDSSTox_CID_7963
データベース識別子
- CAS
2724-58-5、30399-84-9- PubChem CID
- 21859
- DTXSID
DTXSID1040790- ChEMBL
CHEMBL1865303- ChEBI
CHEBI:84896- UNII
- LZM5XA0ILL
- EC Number
- 220-336-3、250-178-0
- Nikkaji
- J249.982G
物性
構造計算による物性
- XLogP
- 7.2
- 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
- 15
- 重原子数
- 20
- 形式電荷
- 0
- 複雑度
- 211
実験および物理化学的性質
LipidsFatty Acyls [FA] -> Fatty Acids and Conjugates [FA01] -> Branched fatty acids [FA0102]
Cosmetics
Cosmetic ingredients (Isostearic Acid) -> CIR (Cosmetic Ingredient Review)
Emulsifying; Binding; Surfactant; Cleansing
SpringerMaterials PropertiesCrystal structure
Melting Point69.5 °C
Physical Description
Liquid; Other Solid; Liquid; CBI
Solid
Collision Cross Section177.5 Ų [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Dataset: TOXCAST; Source Identifier: DTXSID1040790]
物理化学的性質
- 融点
- 67.8 · 67.8-68.5 °C
- 沸点
- 369.53 °C · 369.53°C (estimate)
- 比重(密度)
- 0.89 g/mL · 0.89 g/mL at 25 °C(lit.)
- 屈折率
- 1.444 · 1.4440 (estimate)
- 貯蔵温度
- 2 · 2-8°C
- 酸解離定数(Pka)
- 4.78 · 4.78±0.10(Predicted)
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 75% (111 of 148) of all reports.
Warning
H315 (25%): Causes skin irritation [Warning Skin corrosion/irritation]
P264, P280, P302+P352, P321, P332+P317, and P362+P364 (click each P-code to see the statement)
Aggregated GHS information provided per 148 reports by companies from 4 notifications to the ECHA C&L Inventory.
This chemical does not meet GHS hazard criteria for 100% (11 of 11) of all reports.
危険有害性情報
Regulatory Information
Chemical: Heptadecanoic acid, 16-methyl-
Chemical: Isooctadecanoic acid
Isooctadecanoic acid is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Isooctadecanoic acid 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: Isooctadecanoic acid (EC: 250-178-0)
Heptadecanoic acid, 16-methyl-: Does not have an individual approval but may be used under an appropriate group standard
Isooctadecanoic acid: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - Isooctadecanoic acid: Environment tier I assessment
Hazard Classes and Categories
Skin Irrit. 2 (25%)
Not Classified
毒性情報
Toxicity Summary
The CIR Expert Panel concluded that the following ingredients are safe in the present practices of use andconcentration described in the safety assessment when formulated to be non-irritating and non-sensitizing, which may be basedon a QRA...Isostearic Acid...
化学と産業
薬理情報
Cellular LocationsExtracellular
用途と製造
UsesCIR ingredient: Isostearic Acid
U.S. Production2023: 10,000,000 - <25,000,000 lb
Consumer UsesSurface modifier
Industry UsesNot Known or Reasonably Ascertainable
Household ProductsInformation on 1 consumer products that contain Isooctadecanoic acid in the following categories is provided:
Use ClassificationCosmetics -> Emulsifying; Binding; Surfactant; Cleansing
General Manufacturing Information
Computer and Electronic Product Manufacturing
Isooctadecanoic acid: ACTIVE
応用分野
使用Isostearic acid (16-Methylheptadecanoic acid) is used in the synthesis of methyl-branched poly(hydroxyalkanoate)s, biosurfactants and silver nanoparticles.
上流・下流製品情報
上流原料
関連反応
14 件
化合物ノート
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