オルト吉草酸トリメチル

Trimethyl orthovalerate

HCID 83755CAS 13820-09-2

部分構造検索類似構造を探す

基本情報

標準SMILES: CCCCC(OC)(OC)OC
InChIKey: XUXVVQKJULMMKX-UHFFFAOYSA-N
分子式: C8H18O3
平均分子量: 162.23 g/mol
単同位体質量: 162.12559444

名称と識別子

優先名称: Trimethyl orthovalerate
IUPAC: 1,1,1-trimethoxypentane
現地名: オルト吉草酸トリメチル
英語名: 1,1,1-Trimethoxypentane
分子式: C8H18O3
分子量: 162.23

名称と別名

Trimethyl orthovalerate1,1,1-TrimethoxypentanePentane, 1,1,1-trimethoxy-methyl orthovalerateOrthovaleric acid, trimethyl esterUNII-W0X9MOM6VZW0X9MOM6VZortho-n-Valeric acid trimethyl esterEINECS 237-496-5DTXSID4065654TRIMETHYL ORTHOVALERATE [MI]RefChem:191755

名称をさらに表示

オルト吉草酸トリメチル1,1,1-トリメトキシペンタントリメチルオルトバレラートo-n-吉草酸トリメチルオルト吉草酸トリメチル, 98%trimethyl-valerateTRIMETHYL-2-VALERATE1,1,1-TrimethoxypentTriMethyl orthovalerattrimethyl protoglutate1,1,1-trimethoxy-pentan1,1,1-TRIMETHOXY-N-PENTANE

DTXCID0034481XUXVVQKJULMMKX-UHFFFAOYSA-N13820-09-2MFCD00008481TrimethylorthovalerateOrthovaleric Acid Trimethyl Ester1,1,1-Trimethoxypentane; Orthovaleric Acid Trimethyl Ester; Trimethyl Orthopentanoate1,1,1-trimethoxy-pentane

データベース識別子

CAS: 13820-09-2
PubChem CID: 83755
DTXSID: DTXSID4065654
UNII: W0X9MOM6VZ
EC Number: 237-496-5
Nikkaji: J101.448J

物性

構造計算による物性

XLogP: 1.7
極性表面積: 27.7 Å²
水素結合供与体数: 0
水素結合受容体数: 3
回転可能結合数: 6
重原子数: 11
形式電荷: 0
複雑度: 81.1

物理化学的性質

沸点: 164 · 164-166 °C (lit.)
比重(密度): 0.941 g/mL · 0.941 g/mL at 25 °C (lit.)
屈折率: 1.408 · 1.408-1.41
闪点: 41 °C · 41 °C
貯蔵温度: Flammables area
溶解性: Chloroform (Slightly), DMSO, Methanol (Slightly)
外見: clear liquid
色: Colorless to Almost colorless
Merck: 14 · 14,9717
BRN: 1739200 · 1739200
安定性: Unstable in acidic solution, Unstable In Acidic Solution
InChI: 1S/C8H18O3/c1-5-6-7-8(9-2,10-3)11-4/h5-7H2,1-4H3
InChIKey: XUXVVQKJULMMKX-UHFFFAOYSA-N
SMILES: CCCCC(OC)(OC)OC
CAS データベース: 13820 · 13820-09-2(CAS DataBase Reference)
NISTの化学物質情報: 1 · Pentane, 1,1,1-trimethoxy-(13820-09-2)
EPAの化学物質情報: 1 · Pentane, 1,1,1-trimethoxy- (13820-09-2)

化学的性質

化学的特性CLEAR COLORLESS LIQUID

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]

P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 55 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Hazard Classes and CategoriesFlam. Liq. 3 (100%)

安全データ

wgk: 3
tsca: TSCA listed
ridadr: 1993
hs_code: 29159000
risk_code: 36/37/38-10-36/38
消防法: 危-4-2-III
hazard_code: Xi,F
safety_code: 37/39-26-16-36
hazard_class: 3
packing_group: III
Hazard Classifications: Eye Irrit. 2Flam. Liq. 3Skin Irrit. 2
ストレージクラス: 3 - Flammable liquids

化学と産業

用途と製造

General Manufacturing InformationPentane, 1,1,1-trimethoxy-: INACTIVE

応用分野

使用Trimethyl orthovalerate is used in the synthesis of 1,2,4-triazolo[1,5-c]pyrimidine derivatives as human adenosine A3 receptor ligands. It can also be used as a precursor to prepare N-sulfonyl and N-sulfinyl imines and imidates.

一般的な説明Kinetics of unimolecular gas-phase elimination of trimethyl orthovalerate has been investigated.