基本情報
- CAS
1515-80-6- 標準SMILES
C/C=C/C=C/C(=O)OC- InChIKey
KWKVAGQCDSHWFK-VNKDHWASSA-N- 分子式
- C7H10O2
- 平均分子量
- 126.15 g/mol
- 単同位体質量
- 126.06807956
名称と識別子
- 優先名称
- Methyl sorbate
- IUPAC
- methyl (2E,4E)-hexa-2,4-dienoate
- 現地名
- ソルビン酸メチル
- 英語名
- Methyl sorbate
- 分子式
- C7H10O2
- 分子量
- 126.15
名称と別名
Methyl sorbate689-89-4methyl (2E,4E)-hexa-2,4-dienoateSorbic acid, methyl esterMethyl (E,E)-sorbateMethyl (2E,4E)-hexadienoateFEMA No. 37142-trans,4-trans-Methyl sorbate2-trans-4-trans-Methyl sorbateMethyl trans,trans-sorbateMethyl (E,E)-hexa-2,4-dienoateMethyl sorbate, (E,E)-
名称をさらに表示
ソルビン酸メチルヘキサ-2,4-ジエン酸メチル2,4-ヘキサジエン酸メチルメチル ヘキサ-2,4-ジエノアートmethyl hexa-2,4-dienoateFEMA 3714Methyl Sorbate >METHYL 2,4-HEXADIENOATESORBIC ACID METHYL ESTERMETHYL SORBATE USP/EP/BPMETHYL T2 T4 HEXADIENOATE2,4-Hexadienoic acid methylmethyl (2E,4Z)-hexa-2,4-dienoate2,4-HEXADIENOIC ACID METHYL ESTER
Sorbic acid, methyl ester, (E,E)-METHYL SORBATE [FHFI]2,4-HEXADIENOIC ACID, METHYL ESTER, (E,E)-AI3-30202Methyl (E,E)-2,4-hexadienoateEINECS 211-712-8Methyl 2,4-hexadienoate, (E,E)-2,4-Hexadienoic acid, methyl ester, (2E,4E)-
データベース識別子
- CAS
1515-80-6、689-89-4- PubChem CID
- 5323650
- DTXSID
DTXSID30862370- ChEMBL
CHEMBL250421- ChEBI
CHEBI:184593- UNII
- J3048615R1
- EC Number
- 211-712-8、216-160-1
- Nikkaji
- J184.214E、J45.089H
物性
構造計算による物性
- XLogP
- 1.6
- 極性表面積
- 26.3 Ų
- 水素結合供与体数
- 0
- 水素結合受容体数
- 2
- 回転可能結合数
- 3
- 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
Density0.933-0.938
Solubility
Slightly soluble in water; miscible in oils
soluble (in ethanol)
Boiling Point
180.00 °C. @ 760.00 mm Hg
180 °C
Melting Point5 °C
Refractive Index1.501-1.505
Physical Description
Liquid
colourless to light yellow liquid; fruity, sweet, anise aroma
Kovats Retention Index
991；991；991
1019；1021
1444；1451.8
998
1438；1448；1444
物理化学的性質
- 融点
- 8 °C · 8°C
- 沸点
- 180 °C · 180 °C(lit.)
- 比重(密度)
- 0.968 g/mL · 0.968 g/mL at 25 °C(lit.)
- 屈折率
- 20 · n20/D 1.503(lit.)
- 闪点
- 158 °F · 158 °F
- 貯蔵温度
- Amber Vial, Refrigerator
- 溶解性
- クロロホルム（少量）、酢酸エチル、メタノール（少量）
- 外見
- 油
- 色
- 無色
- 臭い (Odor)
- 甘くてフルーティー、ブラウン、スパイシーなグリーンアニスのニュアンス
- においのタイプ
- アニス系
- LogP
- 1.86 · 1.86
- CAS データベース
- 1515 · 1515-80-6(CAS DataBase Reference)
安全と法規制
GHS分類
GHS Classification
This chemical does not meet GHS hazard criteria for 70% (91 of 130) of all reports.
Warning
H315 (30%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (30%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364 (click each P-code to see the statement)
Aggregated GHS information provided per 130 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Reported as not meeting GHS hazard criteria per 91 of 130 reports by companies.；There is 1 notification provided by 39 of 130 reports by companies with hazard statement code(s).；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: 2,4-Hexadienoic acid, methyl ester, (E,E)-
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
2,4-Hexadienoic acid, methyl ester, (2E,4E)-: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - 2,4-Hexadienoic acid, methyl ester, (E,E)-: Human health tier I assessment
Hazard Classes and CategoriesSkin Irrit. 2 (30%)；Eye Irrit. 2 (30%)
法規制情報
Regulatory Information
Chemical: 2,4-Hexadienoic acid, methyl ester, (E,E)-
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
2,4-Hexadienoic acid, methyl ester, (2E,4E)-: Does not have an individual approval but may be used under an appropriate group standard
安全データ
- wgk
- 3
- hs_code
- 2916199590
- risk_code
- 36/38
- 消防法
- 危-4-3-III
- hazard_code
- Xi
- safety_code
- 26-36
化学と産業
薬理情報
Cellular LocationsCytoplasm；Extracellular；Membrane
用途と製造
Use Classification
Fragrance Ingredients
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing Information2,4-Hexadienoic acid, methyl ester, (2E,4E)-: INACTIVE
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