16-Methylheptadecanoic Acid (HCID 21859)

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 acidDTXSID1040790CHEBI:84896DTXSID2027963

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

RefChem:79038EMERSOL 873DTXCID507963220-336-3ISOSTEARIC ACID16-methyl-heptadecanoic acid16-methyl margaric acidMFCD00044082

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 Å²
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 · 2 件

Cosmetic ingredients (Isostearic Acid) -> CIR (Cosmetic Ingredient Review)

Emulsifying; Cleansing; Binding; Surfactant

SpringerMaterials PropertiesCrystal structure

Melting Point69.5 °C

Physical Description · 2 件

Liquid; Other Solid; Liquid; CBI

Solid

Collision Cross Section177.5 Å² [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)
外見: 液体
色: Colorless to light yellow
臭い (Odor): 独特の匂い
安定性: 安定。可燃性。塩基、強力な酸化剤と相容れない。
化粧品成分の機能: 界面活性剤 - 洗浄バインディングクレンジング界面活性剤 - 乳化剤
InChI: InChI=1S/C18H36O2/c1-17(2)15-13-11-9-7-5-3-4-6-8-10-12-14-16-18(19)20/h17H,3-16H2,1-2H3,(H,19,20)
InChIKey: XDOFQFKRPWOURC-UHFFFAOYSA-N
SMILES: C(O)(=O)CCCCCCCCCCCCCCC(C)C
LogP: 7.674 · 7.674 (est)

化学的性質

化学的特性solid

安全と法規制

GHS分類

GHS Classification · 6 件

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 · 6 件

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)

Status: Active Update: 09-09-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/13713

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 · 2 件

Skin Irrit. 2 (25%)

Not Classified

毒性情報

Toxicity Summary · 2 件

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...

Safe for use in cosmetics, with qualifications

安全データ

wgk: 3
rtecs: MI3875000
ストレージクラス: 11 - Combustible Solids

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; Cleansing; Binding; Surfactant

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

16-メチル-1-ヘプタデカノール 1-クロロ-5-ヨードペンタンセバシン酸モノメチル 8‐メチルノナン酸 12-メチルトリデカン酸 16-メチルヘプタデカン酸メチルヘキサン二酸1-メチル

サプライヤー50 社

北京华美互利生物化工010-56205725 · [email protected]

江西益众化工有限公司15307925109 15350027073 · [email protected]

湖北万得化工有限公司15377098680 15377098680 · [email protected]

南通润丰石油化工有限公司66017690 19952660367 · [email protected]

广州纳珑化工有限公司13192879270; 13192879270 · [email protected]

補足説明

定義本品は、炭素数18の飽和分岐脂肪酸である。

定義ChEBI: A methyl-branched fatty acid that is heptadecanoic acid (margaric acid) substituted by a methyl group at position 16.

16-メチルヘプタデカン酸

基本情報

概要