2-メチルデカン酸

Decanoic acid, 2-methyl-

HCID 91167CAS 137765-21-0

部分構造検索類似構造を探す

基本情報

標準SMILES: CCCCCCCCC(C)C(=O)O
InChIKey: SAOSCTYRONNFTC-UHFFFAOYSA-N
分子式: C11H22O2
平均分子量: 186.29 g/mol
単同位体質量: 186.16197994

名称と識別子

優先名称: Decanoic acid, 2-methyl-
IUPAC: 2-methyldecanoic acid
現地名: 2-メチルデカン酸
英語名: 2-Methyl decanoic acid
分子式: C11H22O2
分子量: 186.29

名称と別名

24323-23-7Decanoic acid, 2-methyl-EINECS 246-163-3DTXSID40884902RefChem:585481DTXCID408762662-Methyldecanoic acid2-methyl decanoic acid2-METHYLDECANOICACID2-methyl-decanoic acidMFCD00060857137765-21-0

名称をさらに表示

2-メチルデカン酸a-methylcapricacid2-methyl-decanoicaciDecanoicacid,2-methyl-

(+)-2-metyl decanoic acid(+)-2-methyl decanoic acidSCHEMBL276738SCHEMBL276739orb1986156SCHEMBL8145657SCHEMBL27701733DTXSID90275881

データベース識別子

CAS: 137765-21-0、24323-23-7
PubChem CID: 91167
ChEBI: CHEBI:179387
EC Number: 246-163-3
Nikkaji: J287.213G

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: 8
重原子数: 13
形式電荷: 0
複雑度: 132

物理化学的性質

沸点: 278.57 °C · 278.57°C (estimate)
比重(密度): 0.8978 · 0.8978 (rough estimate)
屈折率: 1.4221 · 1.4221 (estimate)
酸解離定数(Pka): 4.83 · 4.83±0.21(Predicted)
LogP: 4.108 · 4.108 (est)
EPAの化学物質情報: 2 · Decanoic acid, 2-methyl- (24323-23-7)

安全と法規制

GHS分類

GHS Classification · 5 件

Danger

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]；H412 (100%): Harmful to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]

P261, P264, P264+P265, P271, P273, P280, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P332+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.