14-メチルヘキサデカン酸

Anteisoheptadecanoic acid

HCID 22207CAS 5746-59-8

部分構造検索類似構造を探す

基本情報

標準SMILES: CCC(C)CCCCCCCCCCCCC(=O)O
InChIKey: FXUKWLSZZHVEJD-UHFFFAOYSA-N
分子式: C17H34O2
平均分子量: 270.5 g/mol
単同位体質量: 270.25588032

名称と識別子

優先名称: Anteisoheptadecanoic acid
IUPAC: 14-methylhexadecanoic acid
現地名: 14-メチルヘキサデカン酸
英語名: 14-Methylhexadecanoic acid
分子式: C17H34O2
分子量: 270.45

名称と別名

14-METHYLHEXADECANOIC ACID5918-29-6Anteisoheptadecanoic acid14-Methylpalmitic acid14-methyl-hexadecanoic acidCHEBI:84874DTXSID60974612RefChem:915945DTXCID701402036637-371-9Hexadecanoic acid, 14-methyl-(+)-14-methyl palmitic acid

名称をさらに表示

14-メチルヘキサデカン酸14‐メチルヘキサデカン酸アンテイソマーガリン酸ANTEISO C17 ACID14-methyl Palmitic AcidANTEISO-HEPTADECANOIC ACID14-Methylhexadecanoic acid, anteiso C17 Fatty acid

14-METHYLHEXADECANOICACIDSCHEMBL347119orb2944095SCHEMBL8813300LMFA01020011MFCD00214328TCL-00066PD078020

データベース識別子

CAS: 5746-59-8、5918-29-6
PubChem CID: 22207
DTXSID: DTXSID60974612
ChEBI: CHEBI:84874
EC Number: 637-371-9
Nikkaji: J426.815F

物性

構造計算による物性

XLogP: 6.6
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: 14
重原子数: 19
形式電荷: 0
複雑度: 201

実験および物理化学的性質

Melting Point39.5 - 40 °C

Physical DescriptionSolid

物理化学的性質

融点: 36.8 °C · 36.8 °C
沸点: 358.05 °C · 358.05°C (estimate)
比重(密度): 0.8791 · 0.8791 (rough estimate)
屈折率: 1.4405 · 1.4405 (estimate)
貯蔵温度: 2 · 2-8°C
溶解性: Chloroform: Soluble,Ethanol: Soluble,Ether: Soluble
外見: powder
酸解離定数(Pka): 4.78 · 4.78±0.10(Predicted)
由来生物: synthetic (organic)
InChI: 1S/C17H34O2/c1-3-16(2)14-12-10-8-6-4-5-7-9-11-13-15-17(18)19/h16H,3-15H2,1-2H3,(H,18,19)
InChIKey: FXUKWLSZZHVEJD-UHFFFAOYSA-N
SMILES: CCC(C)CCCCCCCCCCCCC(O)=O
LogP: 7.5 · 7.500 (est)

安全と法規制

GHS分類

GHS Classification · 6 件

This chemical does not meet GHS hazard criteria for 2.5% (1 of 40) of reports.

Warning

H315 (97.5%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (97.5%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (97.5%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Reported as not meeting GHS hazard criteria per 1 of 40 reports by companies.；There are 2 notifications provided by 39 of 40 reports by companies with hazard statement code(s).；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

危険有害性情報

Hazard Classes and CategoriesSkin Irrit. 2 (97.5%)；Eye Irrit. 2 (97.5%)；STOT SE 3 (97.5%)

安全データ

wgk: 3
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
ストレージクラス: 11 - Combustible Solids

化学と産業

薬理情報

Cellular LocationsExtracellular；Membrane

応用分野 · 1 件

説明14-methyl Palmitic acid is a methylated fatty acid that has been found in bacteria, bovine milk fat, Aegean jellyfish (A. aurita), and one-humped camel (C. dromedarius) meat and fat. It is also found in human breast milk and levels are decreased in mature breast milk compared to colostrum. 14-methyl Palmitic acid is produced in Florida manatee (T. manatus latirostris) liver in response to brevetoxin exposure. [Matreya, LLC. Catalog No. 1616]

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