基本情報
- CAS
66634-97-7- 標準SMILES
CC(=CC(C)C)C(=O)O- InChIKey
DMHLGGQHOSTMJG-UHFFFAOYSA-N- 分子式
- C7H12O2
- 平均分子量
- 128.17 g/mol
- 単同位体質量
- 128.08372962
名称と識別子
- 優先名称
- 2,4-Dimethyl-2-pentenoic acid
- IUPAC
- 2,4-dimethylpent-2-enoic acid
- 英語名
- 2,4-Dimethyl-2-pentenoic acid
- 分子式
- C7H12O2
- 分子量
- 128.17
名称と別名
2,4-Dimethyl-2-pentenoic acid2,4-dimethylpent-2-enoic acidDTXSID20867238RefChem:82498dimethyl-2-pentenoic acidDTXCID808154372,4-DIMETHYL-2-PENTENOIC ACID [FHFI]613-967-4(2E)-2,4-dimethylpent-2-enoic acid2-Pentenoic acid, 2,4-dimethyl-66634-97-7FEMA NO. 3143
名称をさらに表示
FEMA 3143FEMA NUMBER 3143RARECHEM AL BM 01292,4-Dimethyl-2-pentenoicacid,predominantlytrans,99%2,4-DiMethyl-2-pentenoic acid, predoMinantly trans, 99%
UNII-YSD821326PYSD821326PMFCD00209505SCHEMBL21716SCHEMBL6719961SCHEMBL9158019SCHEMBL153809062,4-dimethyl-pent-2-enoic acid
データベース識別子
- CAS
66634-97-7- PubChem CID
- 53422899
- DTXSID
DTXSID20867238- ChEBI
CHEBI:173500- EC Number
- 613-967-4
物性
構造計算による物性
- XLogP
- 1.7
- 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
- 2
- 重原子数
- 9
- 形式電荷
- 0
- 複雑度
- 134
実験および物理化学的性質
Density0.991-0.999
Solubility
Very slightly soluble in water; soluble in oils
soluble (in ethanol)
Boiling Point133-134 °C (15 mm Hg)
Refractive Index1.459-1.467
Physical DescriptionColourless liquid; pungent, sickly sweet
物理化学的性質
- 沸点
- 217.1 · 217.1±9.0 °C(Predicted)
- 比重(密度)
- 0.949 · 0.949
- FEMA
- 3143 · 3143 | 2,4-DIMETHYL-2-PENTENOIC ACID
- 屈折率
- 1.454 · 1.4540
- 貯蔵温度
- Sealed in dry,Room Temperature
- 酸解離定数(Pka)
- 4.99 · 4.99±0.19(Predicted)
- 外見
- solid
- 臭い (Odor)
- 1 %。酸味のあるフルーティーなチーズハニー · ジプロピレングリコール中1.00%。酸味のあるフルーティーなチーズハニー
- においのタイプ
- 酸性の
- JECFA Number
- 1211 · 1211
安全と法規制
GHS分類
GHS Classification
Warning
H315 (50%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (50%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 2 reports by companies from 2 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 Information2-Pentenoic acid, 2,4-dimethyl-: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesSkin Irrit. 2 (50%)；Eye Irrit. 2 (100%)；STOT SE 3 (50%)
法規制情報
Regulatory Information2-Pentenoic acid, 2,4-dimethyl-: Does not have an individual approval but may be used under an appropriate group standard
安全データ
- wgk
- WGK 2
- tsca
- Yes
- hazard_class
- 8
- Hazard Classifications
- Eye Irrit. 2
化学と産業
用途と製造
Use Classification
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
サプライヤー9 社
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
陕西缔都新材料有限公司81124267 17392282731 · [email protected]
陕西缔都新材料有限公司029-63373950 17392216152 · [email protected]
Aladdin Scientific[email protected]
安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]
阿法埃莎（中国）化学有限公司400-6106006 · [email protected]
江苏艾康生物医药研发有限公司025-66113011 13913916777 · [email protected]
上海阿拉丁生化科技股份有限公司6206333 13167063860 · [email protected]
江苏艾康生物医药研发有限公司025-58851090 13913916777 · [email protected]
関連反応
2 件
化合物ノート
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