基本情報
- CAS
4219-24-3- 標準SMILES
CCC=CCC(=O)O- InChIKey
XXHDAWYDNSXJQM-UHFFFAOYSA-N- 分子式
- C6H10O2
- 平均分子量
- 114.14 g/mol
- 単同位体質量
- 114.06807956
名称と識別子
- 優先名称
- Hex-3-enoic acid
- IUPAC
- hex-3-enoic acid
- 現地名
- 3-ヘキセン酸
- 英語名
- cis-3-Hexenoic acid
- 分子式
- C6H10O2
- 分子量
- 114.14
名称と別名
hex-3-enoic acidRefChem:784359224-157-13-HEXENOIC ACID4219-24-3(Z)-hex-3-enoicacidSCHEMBL26621SCHEMBL132920SCHEMBL3102093DTXSID5063362AKOS025243627DA-05956
名称をさらに表示
プロピリデンプロピオン酸3-ヘキセン酸ヒドロソルビン酸ヘキサ-3-エン酸FEMA 3170(3E)-3-Hexenoic acidNSC-267153-hexenoicacihydrosorbicacidC3 HEXENOIC ACIDHydrosorbic aciddelta3-hexenoicacidTIMTEC-BB SBB006610
NS00093518Q27121592
データベース識別子
- CAS
4219-24-3- PubChem CID
- 20200
- DTXSID
DTXSID5063362- EC Number
- 224-157-1
物性
構造計算による物性
- XLogP
- 1.2
- 極性表面積
- 37.3 Ų
- 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
- 8
- 形式電荷
- 0
- 複雑度
- 94
実験および物理化学的性質
Density0.958-0.971
Solubility(in ethanol)
Boiling Point208 °C
Refractive Index1.493-1.496
物理化学的性質
- 融点
- 12 °C · 12°C
- 沸点
- 106 · 106-110°C/16mmHg
- 比重(密度)
- 0.964 · 0.9640
- 屈折率
- 1.4935 · 1.4935
- FEMA
- 3170 · 3170 | 3-HEXENOIC ACID
- 酸解離定数(Pka)
- 4.51 · 4.51±0.10(Predicted)
- JECFA Number
- 317 · 317
- LogP
- 1.6 · 1.60
- EPAの化学物質情報
- 3 · 3-Hexenoic acid (4219-24-3)
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
Danger
H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]；H318 (74.4%): Causes serious eye damage [Danger Serious eye damage/eye irritation]
P260, P264, P264+P265, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P363, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 117 reports by companies from 4 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
Regulatory Information
Chemical: 3-Hexenoic acid
3-Hexenoic acid: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesSkin Corr. 1C (100%)；Eye Dam. 1 (74.4%)
法規制情報
Regulatory Information
Chemical: 3-Hexenoic acid
3-Hexenoic acid: Does not have an individual approval but may be used under an appropriate group standard
安全データ
- tsca
- TSCA listed
- 毒性
- mouse,LD50,intraperitoneal,1840mg/kg (1840mg/kg),Journal of Pharmacy and Pharmacology. Vol. 21, Pg. 85, 1969.
- hs_code
- 29161995
化学と産業
用途と製造
Use Classification
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
General Manufacturing Information3-Hexenoic acid: ACTIVE
応用分野
説明May be synthesized by condensation of butyraldehyde and malonic acid; also formed during the distillation of ethyl paraconic acid.
天然物の起源Reported found in yellow passion fruit, raspberry, hop oil, beer, white wine, cocoa, kiwifruit and black choke cherry.
調製方法
製造方法By condensation of butyraldehyde and malonic acid; also formed during the distillation of ethyl paraconic acid.
上流・下流製品情報
上流原料
下流製品
サプライヤー33 社
郑州阿尔法化工有限公司+86-18530059196 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
関連反応
2 件
化合物ノート
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