基本情報
- CAS
2349-13-5- 標準SMILES
CCCCCCCOC(=O)C(C)C- InChIKey
RFDUMBPGZUIKOG-UHFFFAOYSA-N- 分子式
- C11H22O2
- 平均分子量
- 186.29 g/mol
- 単同位体質量
- 186.16197994
概要
Heptyl 2-methylpropanoate is a carboxylic ester.
名称と識別子
- 優先名称
- Heptyl isobutyrate
- IUPAC
- heptyl 2-methylpropanoate
- 現地名
- イソ酪酸ヘプチル
- 英語名
- HEPTYL ISOBUTYRATE
- 分子式
- C11H22O2
- 分子量
- 186.29
名称と別名
Heptyl 2-methylpropanoateHEPTYL ISOBUTYRATE2349-13-5Isobutyric acid, heptyl esterPropanoic acid, 2-methyl-, heptyl esterHeptyl iobutyrateFEMA No. 2550FE997Z53QFEINECS 219-076-3AI3-21506DTXSID6062339HEPTYL ISOBUTYRATE [FHFI]
名称をさらに表示
イソ酪酸ヘプチルヘプチルイソブチレ-トENT 21506HEPTYL ISOBUTYRATE 98+%PROPANOICACID,2-METHYL-,HEPHEPTYL ISOBUTYRATE USP/EP/BP2-methyl-propanoicaciheptylester
RefChem:783740DTXCID1036880219-076-3Heptyl isobutanoateHeptyI isobutyraten-Heptyl iso-butyrateUNII-FE997Z53QFFEMA 2550
データベース識別子
- CAS
2349-13-5- PubChem CID
- 61304
- DTXSID
DTXSID6062339- ChEBI
CHEBI:179379- UNII
- FE997Z53QF
- EC Number
- 219-076-3
- Nikkaji
- J99.513D
物性
構造計算による物性
- XLogP
- 4
- 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
- 8
- 重原子数
- 13
- 形式電荷
- 0
- 複雑度
- 130
実験および物理化学的性質
SpringerMaterials PropertiesDensity
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.8625 (15 °C/15 °C)
Flavoring AgentsEU Flavoring substances
Solubility
insoluble in water; soluble in organic solvents
(in ethanol)
Boiling Point
212.00 °C. @ 760.00 mm Hg
98 °C (10 mmHg)
Refractive Index1.417-1.421
Physical Descriptioncolourless to pale yellow liquid/herbaceous, woody odour
物理化学的性質
- 融点
- -57.5 °C · -57.5°C (estimate)
- 沸点
- 212 °C · 212 °C(lit.)
- 比重(密度)
- 0.863 g/mL · 0.863 g/mL at 25 °C(lit.)
- 屈折率
安全と法規制
GHS分類
GHS Classification
This chemical does not meet GHS hazard criteria for 2.5% (1 of 40) of reports.
Warning
H315 (97.5%): Causes skin irritation [Warning Skin corrosion/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 40 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: Propanoic acid, 2-methyl-, heptyl ester
Heptyl isobutyrate: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - Propanoic acid, 2-methyl-, heptyl ester: Human health tier I assessment
Hazard Classes and CategoriesSkin Irrit. 2 (97.5%)
安全データ
- wgk
- 3
- tsca
- TSCA listed
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 26-36
化学と産業
薬理情報
Cellular LocationsMembrane
用途と製造
Use Classification
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
General Manufacturing InformationPropanoic acid, 2-methyl-, heptyl ester: INACTIVE
応用分野
説明Heptyl isobutyrate has a characteristic woody odor with distinctly herbaceous, sweet undernotes and a sweet herbaceous, fruity, and slightly warm, floral taste. Synthesis: By esterification of n-heptanol with isobutyric acid.
天然物の起源Reported found in the essential oil of hops
使用Heptyl Isobutyrate is a synthetic flavoring agent that is a stable, colorless liquid of fruity odor. it should be stored in glass or tin con- tainers. it is used in flavors for pineapple, pear, and orange with applications in beverages, ice cream, candy, and baked goods at 1–3 ppm.
調製方法
製造方法By esterifcation of n-heptanol with isobutyric acid.
上流・下流製品情報
上流原料
サプライヤー6 社
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