11-メチルラウリン酸

Isotridecanoic acid

HCID 33002CAS 25448-24-2

基本情報

標準SMILES: CC(C)CCCCCCCCCC(=O)O
InChIKey: SIOLDWZBFABPJU-UHFFFAOYSA-N
分子式: C13H26O2
平均分子量: 214.34 g/mol
単同位体質量: 214.19328007

概要

Isotridecanoic acid is a branched-chain saturated fatty acid comprising dodecanoic (lauric) acid substituted at position 11 by a methyl group. It is a branched-chain saturated fatty acid, a medium-chain fatty acid and a methyl-branched fatty acid. It is a conjugate acid of an isotridecanoate.

名称と識別子

優先名称: Isotridecanoic acid
IUPAC: 11-methyldodecanoic acid
現地名: 11-メチルラウリン酸
英語名: 11-METHYLDODECANOIC ACID
分子式: C13H26O2
分子量: 214.34

名称と別名

Isotridecanoic acid11-Methyldodecanoic acid11-methyllauric acid25448-24-2EINECS 246-997-8C13:0 isoiso-C13:013:0 isoDTXSID1067099CHEBI:77359i13:0RefChem:792380

名称をさらに表示

11-メチルラウリン酸11-メチルドデカン酸Dodecanoic acid, 11-methyl-11-Methyldodecanoic acid, Isotridecanoic acid

DTXCID1037305246-997-8633-481-65681-98-111-METHYLDODECANOICACID11-methyl-dodecanoic acid11-?Methyldodecanoic AcidIsoundecylic acid

データベース識別子

CAS: 25448-24-2、5681-98-1
PubChem CID: 33002
DTXSID: DTXSID1067099
ChEBI: CHEBI:77359
UNII: 5YSZ6ZYK4L
EC Number: 246-997-8、633-481-6
Nikkaji: J426.796F

物性

構造計算による物性

XLogP: 4.5
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: 10
重原子数: 15
形式電荷: 0
複雑度: 153

実験および物理化学的性質

LipidsFatty Acyls [FA] -> Fatty Acids and Conjugates [FA01] -> Branched fatty acids [FA0102]

Collision Cross Section153.22 Å² [M-H]- [CCS Type: TIMS; Method: single field calibrated]

物理化学的性質

融点: 40.5 · 40.5-41 °C
沸点: 174 °C · 174 °C(Press: 11 Torr)
比重(密度): 0.9 · 0.900±0.06 g/cm3(Predicted)
貯蔵温度: 20 °C · −20°C
酸解離定数(Pka): 4.78 · 4.78±0.10(Predicted)
CAS データベース: 5681 · 5681-98-1

安全と法規制

GHS分類

GHS Classification · 6 件

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/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 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

危険有害性情報

Regulatory Information · 2 件

Chemical: Isotridecanoic acid

Isotridecanoic acid: Does not have an individual approval but may be used under an appropriate group standard

Other Safety InformationIMAP assessments - Isotridecanoic acid: Human health tier I assessment

Hazard Classes and Categories · 2 件

Skin Irrit. 2 (100%)

安全データ

wgk: 3
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36

化学と産業

用途と製造

General Manufacturing InformationIsotridecanoic acid: INACTIVE

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