基本情報
- CAS
111-28-4- 標準SMILES
CC=CC=CCO- InChIKey
MEIRRNXMZYDVDW-UHFFFAOYSA-N- 分子式
- C6H10O
- 平均分子量
- 98.14 g/mol
- 単同位体質量
- 98.07316494
概要
Hexa-2,4-dienol is a metabolite found in or produced by Saccharomyces cerevisiae.
名称と識別子
- 優先名称
- 2,4-Hexadien-1-OL
- IUPAC
- hexa-2,4-dien-1-ol
- 現地名
- 2,4-ヘキサジエン-1-オール
- 英語名
- trans,trans-2,4-Hexadien-1-ol
- 分子式
- C6H10O
- 分子量
- 98.14
名称と別名
hexa-2,4-dien-1-olDTXSID8047632RefChem:785768DTXCID6027632111-28-42,4-Hexadien-1-OLSorbyl alcoholhexa-2,4-diene-1-ol2,a4-aHexadien-a1-aolSCHEMBL21952E,E-2,4-Hexadien-1-olSCHEMBL1616298
名称をさらに表示
2,4-ヘキサジエン-1-オール1-ヒドロキシ-2,4-ヘキサジエンヘキサコースソルビンアルコールヘキサ-2，4-ジエン-1-オールhexenol2,4-HexadienolSORBIC ALCOHOLHEXADIENOL-2,42,4-hexadlen-1-0l(2E,4E)-2,4-Hexadien-1-olHexacoseHexakose
SCHEMBL3867059SCHEMBL285498282,4-HEXADIEN-1-OL, TECH.DB-019214NS00079202F867264
データベース識別子
- CAS
111-28-4- PubChem CID
- 8104
- DTXSID
DTXSID8047632- EC Number
- 203-853-9
物性
構造計算による物性
- XLogP
- 1.1
- 極性表面積
- 20.2 Ų
- 水素結合供与体数
- 1
- 水素結合受容体数
- 1
- 回転可能結合数
- 2
- 重原子数
- 7
- 形式電荷
- 0
- 複雑度
- 72.2
実験および物理化学的性質
PolymersOther Classes -> Alcohols and Polyols, Other
FragrancesFragrance substance (2,4-Hexadien-1-ol) -> IFRA amendment 48
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Flavoring AgentsEU Flavoring substances
Solubility
Insoluble in water; Soluble in fat
soluble (in ethanol)
Vapor Pressure0.02 [mmHg]
Physical Description
Solid with an agreeable odor of freshly cut grass; mp = 30.5-31.5 deg C; [Merck Index] Colorless solid with a green herbal odor; [Bedoukian Research MSDS]
colourless solid; green, vegetable aroma
物理化学的性質
- 融点
- 28 · 28-33 °C(lit.)
- 沸点
- 80 °C12 · 80 °C12 mm Hg(lit.)
- 比重(密度)
- 0.871 g/mL · 0.871 g/mL at 25 °C(lit.)
- 蒸気密度
- 1 · >1 (vs air)
安全と法規制
安全情報は参考情報です。供給元の安全データシート（SDS）、適用法令、専門家による評価に代わるものではありません。
GHS分類
GHS Classification
Danger
H302 (99.2%): Harmful if swallowed [Warning Acute toxicity, oral]
P262, P264, P264+P265, P270, P280, P301+P317, P302+P352, P305+P351+P338, P316, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 261 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
危険有害性情報
Regulatory Information
Chemical: 2,4-Hexadien-1-ol
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
2,4-Hexadien-1-ol: Does not have an individual approval but may be used under an appropriate group standard
Hazards Summary
A severe eye and moderate skin irritant; Causes gastrointestinal changes in oral lethal-dose studies of rats; [RTECS] This CAS number refers to the unspecified stereoisomer; Unstable in air; An irritant; [Merck Index] A skin and eye irritant; Harmful by skin absorption; [Bedoukian Research MSDS]
Hazard Classes and CategoriesAcute Tox. 4 (99.2%)
安全データ
- F
- 8-10-23
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- MM3325000
- ridadr
- UN 2811 6.1/PG 3
- risk_code
- 21/22-38-41
- 化審法
- (2)-259
- hazard_code
- Xn
- safety_code
- 26-36-39
化学と産業
用途と製造
UsesUsed as a reagent in organic chemistry; [Merck Index] Used as a flavoring agent; [FDA]
IFRA Fragrance Standards
2,4-Hexadien-1-ol
1-Hydroxy-2,4-hexadiene; Hexa-2,4-dien-1-ol; Sorbic alcohol; Sorbyl alcohol; Hexadienol (commercial name)
IFRA_STD_147.pdf
48
IFRA 51st Amendment - Guidance for the use of IFRA Standards
Prohibition: This material should not be used as a fragrance ingredient
Use ClassificationFlavoring Agents -> JECFA Flavorings Index
General Manufacturing Information2,4-Hexadien-1-ol: ACTIVE
応用分野
天然物の起源Reported found in raw and cooked asparagus, naranjilla fruit.
使用Odorant in perfumery.
上流・下流製品情報
下流製品
サプライヤー43 社
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]
上海麦克林生化科技股份有限公司
関連反応
8 件
化合物ノート
読み込み中…