2-オクチン酸

2-Octynoic acid

HCID 21872CAS 5663-96-7

部分構造検索類似構造を探す

基本情報

標準SMILES: CCCCCC#CC(=O)O
InChIKey: BQDKCWCMDBMLEH-UHFFFAOYSA-N
分子式: C8H12O2
平均分子量: 140.18 g/mol
単同位体質量: 140.08372962

名称と識別子

優先名称: 2-Octynoic acid
IUPAC: oct-2-ynoic acid
現地名: 2-オクチン酸
英語名: 2-OCTYNOIC ACID
分子式: C8H12O2
分子量: 140.18

名称と別名

2-OCTYNOIC ACID5663-96-72-Octyn-1-oic acidPentylpropiolic acidI7TMI3HR1YCHEBI:60295NSC-75855DTXSID50205205RefChem:88882DTXCID10127696227-121-3Oct-2-ynoic acid

名称をさらに表示

2-オクチン酸オクタ-2-イン酸2-OCTANOIC ACID2-Octynoicacid,98%m-pentylpropiolateRARECHEM AL BE 07422-OCTYNOIC ACID 96%META-PENTYLPROPIOLATE

m-Pentyl propiolatePropiolic acid, pentyl-Propiolic acid, pentyl esterMFCD000043642-OAEINECS 227-121-3NSC 75855BRN 1751225

データベース識別子

CAS: 5663-96-7
PubChem CID: 21872
DTXSID: DTXSID50205205
ChEBI: CHEBI:60295
UNII: I7TMI3HR1Y
EC Number: 227-121-3
Nikkaji: J42.536B

物性

構造計算による物性

XLogP: 2.8
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: 3
重原子数: 10
形式電荷: 0
複雑度: 159

物理化学的性質

融点: 2 · 2-5 °C(lit.)
沸点: 148 · 148-149 °C19 mm Hg(lit.)
比重(密度): 0.961 g/mL · 0.961 g/mL at 25 °C(lit.)
屈折率: 20 · n20/D 1.46(lit.)
闪点: 214 °F · 214 °F
貯蔵温度: Sealed in dry,Room Temperature
酸解離定数(Pka): 2.45 · 2.45±0.10(Predicted)
外見: liquid
色: Yellow
CAS データベース: 5663 · 5663-96-7(CAS DataBase Reference)

化学的性質

化学的特性clear colorless to light yellow liquid

安全と法規制

GHS分類

GHS Classification · 5 件

Danger

H302+H312+H332 (40.8%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]；H302 (94.4%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (94.4%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]；H318 (40.8%): Causes serious eye damage [Danger Serious eye damage/eye irritation]；H332 (94.4%): Harmful if inhaled [Warning Acute toxicity, inhalation]

P260, P261, P264, P264+P265, P270, P271, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P362+P364, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 71 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；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 CategoriesAcute Tox. 4 (94.4%)；Acute Tox. 4 (94.4%)；Skin Corr. 1B (100%)；Eye Dam. 1 (40.8%)；Acute Tox. 4 (94.4%)

安全データ

wgk: 3
rtecs: RI2725000
ridadr: UN 3265 8/PG 2
hs_code: 29161995
risk_code: 20/21/22-34
hazard_code: C
safety_code: 26-27-36/37/39-45
hazard_class: 8
packing_group: II

化学と産業

サプライヤー35 社

陕西缔都新材料有限公司029-63373950 17392216152 · [email protected]

毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]

郑州德元凯化工有限公司17837139533 · [email protected]

上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]

北京索莱宝科技有限公司010-50973130 17801761073 · [email protected]

補足説明

定義ChEBI: Octanoic acid (caprylic acid) which has been doubly dehydrogenated at positions 2 and 3 to give the corresponding alkynoic acid. It is widely used in perfumes, lipstick, and many common food flavourings.