Methyl heptanoate (HCID 7826)

概要

Methyl heptanoate is a fatty acid ester.

名称と識別子

優先名称: Methyl heptanoate
IUPAC: methyl heptanoate
現地名: ヘプタン酸メチル [標準物質]
英語名: Methyl heptanoate
分子式: C8H16O2
分子量: 144.21

名称と別名

METHYL HEPTANOATE106-73-0Methyl enanthateHeptanoic acid methyl esterHeptanoic acid, methyl esterMethyl n-heptylateMethyl heptoateMethyl oenanthylateMethyl heptylateMethyl n-heptanoateEnanthic Acid Methyl EsterFEMA No. 2705

名称をさらに表示

ヘプタン酸メチルヘプタン酸メチル [標準物質]メチルエナンタートエナント酸メチルn-ヘプタン酸メチルヘプタン酸メチル [GC用標準物質]ヘプタン酸メチル標準品ヘプタン酸メチルエステル標準品FEMA 2705MethyloenanthateHEPTANOIC METHYLmethyln-heptylatemethyloenanthylate

MFCD00009537Heptanoic acid-methyl esterMethyl ester of heptanoic acidMethyl Heptanoate(Heptanoic Acid Methyl Ester)1J543V5703Methyl heptylate (natural)Enanthic acid methylEINECS 203-428-8

データベース識別子

CAS: 106-73-0
PubChem CID: 7826
DTXSID: DTXSID3059345
ChEBI: CHEBI:88620
UNII: 1J543V5703
EC Number: 203-428-8
Nikkaji: J388C

物性

構造計算による物性

XLogP: 3
極性表面積: 26.3 Å²
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: 6
重原子数: 10
形式電荷: 0
複雑度: 89.3

実験および物理化学的性質

LipidsFatty Acyls [FA] -> Fatty esters [FA07] -> Short fatty esters [FA0710]

SolventsSolvents -> Esters (<C12)

SpringerMaterials PropertiesBoiling point

FragrancesFragrance Ingredient (Methyl heptanoate) -> IFRA transparency List

Food AdditivesFLAVOR ENHANCER, FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food

Density0.87115 (20 °C)

物理化学的性質

融点: -56 °C · -56°C
沸点: 172 · 172-173 °C(lit.)
比重(密度): 0.87 g/mL · 0.87 g/mL at 25 °C(lit.)
屈折率: 20 · n20/D 1.411(lit.)
FEMA: 2705 · 2705 | METHYL HEPTANOATE
闪点: 127 °F · 127 °F
貯蔵温度: room temp
溶解性: Chloroform: soluble; Ethanol: soluble; Ethyl ether: soluble
外見: 液体
色: Colorless to Light yellow
臭い (Odor): 100 %で。甘いフルーツ · 100.00%で。甘いフルーツグリーンオリスワックス状フローラルベリー
においのタイプ: フルーティーな
由来生物: synthetic
比熱容量: 1.98 J/ · Cp(liquid): 1.98 J/(g·K), at 25℃
JECFA Number: 167 · 167
BRN: 1747147 · 1747147
Henry's Law Constant: 1.8 · 1.8×10-2 mol/(m3Pa) at 25℃, Plyasunov et al. (2004)
Dielectric constant: 4.36 · 4.3600000000000003
主な用途: 洗浄剤化粧品フレーバーそして香料食品および飲料パーソナルケア
化粧品成分の機能: 香料
InChI: 1S/C8H16O2/c1-3-4-5-6-7-8(9)10-2/h3-7H2,1-2H3
InChIKey: XNCNNDVCAUWAIT-UHFFFAOYSA-N
SMILES: CCCCCCC(=O)OC
LogP: 2.83 · 2.83
CAS データベース: 106 · 106-73-0(CAS DataBase Reference)
NISTの化学物質情報: Heptanoic acid, methyl ester(106-73-0)
EPAの化学物質情報: Methyl heptanoate (106-73-0)

化学的性質

化学的特性Methyl heptanoate has a strong, almost fruity, orris-like odor and currant-like flavor.

安全と法規制

GHS分類

GHS Classification · 5 件

This chemical does not meet GHS hazard criteria for < 0.1% (1 of 1450) of reports.

Warning

H226 (11.2%): Flammable liquid and vapor [Warning Flammable liquids]

P210, P233, P240, P241, P242, P243, P264, P280, P302+P352, P303+P361+P353, P321, P332+P317, P362+P364, P370+P378, P403+P235, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 1450 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory Information · 2 件

Chemical: Heptanoic acid, methyl ester

Heptanoic acid, methyl ester: Does not have an individual approval but may be used under an appropriate group standard

Other Safety InformationIMAP assessments - Heptanoic acid, methyl ester: Environment tier I assessment

Hazards SummarySafe when used as a flavoring agent in food; [JECFA] A skin and strong eye irritant; [Sigma-Aldrich MSDS]

Hazard Classes and CategoriesFlam. Liq. 3 (11.2%)

毒性情報

Adverse EffectsNeurotoxin - Acute solvent syndrome

安全データ

wgk: 2
tsca: TSCA listed
rtecs: MJ2297500
ridadr: UN 3272 3/PG 3
毒性: LD50 orally in Rabbit: > 5000 mg/kg LD50 dermal Rabbit > 5000 mg/kg
hs_code: 2915 90 70
risk_code: 36/37/38
化審法: (2)-782
消防法: 危-4-2-III
hazard_code: Xi
safety_code: 16-26-36
hazard_class: 3.2
packing_group: III
Hazard Classifications: Flam. Liq. 3
ストレージクラス: 3 - Flammable liquids

化学と産業

薬理情報

Cellular LocationsExtracellular

用途と製造

UsesUsed as a flavoring agent; [FDA]

Use Classification · 3 件

Fragrance Ingredients

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavoring Agents -> JECFA Flavorings Index

General Manufacturing InformationHeptanoic acid, methyl ester: ACTIVE

応用分野 · 4 件

説明Methyl heptanoate has a strong, almost fruity, orris-like odor with a currant-like flavor. Methyl heptanoate may be prepared by treating heptanoic acid with methyl alcohol in the presence of HCL or H2SO4.

天然物の起源Reported found in cranberry, papaya, pineapple, blackberry, strawberry, peas, pepper, Parmesan cheese, hop oil, white wine, olive, starfruit, malt, Bourbon vanilla, mountain papaya, endive, nectarine, lanb’s lettuce, mussel, spineless monkey orange and rooibus tea (Aspalathus linearis)

使用Methyl heptanoate may be used as an external standard for the extraction and quantification of aroma compounds in stratch matrices using gas chromatography technique.

一般的な説明Methyl heptanoate has been identified in pineapple, Hardy kiwifruit and salak fruit.

調製方法

製造方法By treating heptanoic acid with methyl alcohol in the presence of HCl or H2SO4

上流・下流製品情報

上流原料

下流製品

methyl 3-(2-chloro-3，3，3-trifluoro-1-propenyl)-2，2-di-methyl-cyclopropane carboxylate ミソプロストール 3-ヘキセンエナント酸ヘプチル

サプライヤー50 社

国药集团化学试剂有限公司86-21-63210123 · [email protected]

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]

南京世洲生物科技有限公司025-85560043 15850508050 · [email protected]

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

Hebei Zhuanglai Chemical Trading Co Ltd+86-16264648883 · [email protected]

ヘプタン酸メチル [標準物質]

基本情報

概要