ぎ酸(2Z)-3,7-ジメチル-2,6-オクタジエニル

Neryl formate

HCID 5354882
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基本情報

CAS
105-86-2
標準SMILES
CC(C)=CCC/C(C)=C\COC=O
InChIKey
FQMZVFJYMPNUCT-XFFZJAGNSA-N
分子式
C11H18O2
平均分子量
182.26 g/mol
単同位体質量
182.13067982

概要

neryl formate has been reported in Daphne odora, Elsholtzia ciliata, and other organisms with data available.

名称と識別子

優先名称
Neryl formate
IUPAC
[(2Z)-3,7-dimethylocta-2,6-dienyl] formate
現地名
ぎ酸(2Z)-3,7-ジメチル-2,6-オクタジエニル
英語名
NERYL FORMATE
分子式
C11H18O2
分子量
182.26

名称と別名

Neryl formate2142-94-1[(2Z)-3,7-dimethylocta-2,6-dienyl] formateFEMA No. 2776I0Z8J413XDDTXSID701014544cis-3,7-Dimethyl-2,6-octadien-1-ol formate((2Z)-3,7-DIMETHYLOCTA-2,6-DIENYL) FORMATERefChem:165525DTXCID601437117218-401-6Formic acid, neryl ester
名称をさらに表示
ぎ酸[(Z)-3,7-ジメチル-2,6-オクタジエニル]ぎ酸(Z)-3,7-ジメチル-2,6-オクタジエニルぎ酸ネリルぎ酸(2Z)-3,7-ジメチル-2,6-オクタジエニルネリルフォ-メ-ト（2Z）-3，7-ジメチルオクタ-2，6-ジエン-1-イル＝ホルマートFEMA 2776NerylformiatNeryl fomateformicacid,nerylester3,7-Dimethyl-cis-2,6-octadienylmethanoate3,7-dimethyl-,formate,(z)-6-octadien-1-olcis-3,7-dimethyl-2,6-octadien-1-olformate[(2Z)-3,7-dimethylocta-2,7-dienyl] formate(Z)-2,6-Octadien-1-ol-3,7-dimethyl-formate
(Z)-3,7-Dimethyl-2,6-octadienyl formate(2Z)-3,7-dimethylocta-2,6-dien-1-yl formate2,6-OCTADIEN-1-OL, 3,7-DIMETHYL-, FORMATE, (Z)-2,6-Octadien-1-ol, 3,7-dimethyl-, formate, (2Z)-(E)-geranyl formateNeryl methanoate(2E)-3,7-Dimethyl-2,6-octadienyl formateNeryl 2-methylpropanoate

データベース識別子

CAS
105-86-2、2142-94-1
PubChem CID
5354882
DTXSID
DTXSID701014544
UNII
I0Z8J413XD
EC Number
218-401-6
Nikkaji
J209.346D

物性

構造計算による物性

XLogP
3.5
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
6
重原子数
13

実験および物理化学的性質

LipidsFatty Acyls [FA] -> Fatty esters [FA07] -> Short fatty esters [FA0710]
SpringerMaterials PropertiesBoiling point
FragrancesFragrance Ingredient (Neryl formate) -> IFRA transparency List
LogP3.250
Food AdditivesFLAVOR ENHANCER, FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.916-0.917 (15 °C)

物理化学的性質

沸点
255.67 °C · 255.67°C (rough estimate)
比重(密度)
0.9769 · 0.9769 (rough estimate)
屈折率
1.4918 · 1.4918 (estimate)
FEMA
2776 · 2776 | NERYL FORMATE
溶解性
Almost insoluble in water, soluble in alcohol and oils
色
無色の液体。

化学的性質

化学的特性Neryl formate has a sweet, herbaceous, green, penetrating odor suggestive of neroli and rose. It has a sweet, tart and fruity flavor.

安全と法規制

GHS分類

GHS Classification · 5 件

This chemical does not meet GHS hazard criteria for 68.7% (79 of 115) of all reports.

Warning

H317 (31.3%): May cause an allergic skin reaction [Warning Sensitization, Skin]

P261, P272, P273, P280, P302+P352, P321, P333+P317, P362+P364, P391, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 115 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory Information · 3 件

Chemical: 2,6-Octadien-1-ol, 3,7-dimethyl-, formate, (Z)-

Regulation (EC) No 1831/2003 (amended)

2,6-Octadien-1-ol, 3,7-dimethyl-, formate, (2Z)-: Does not have an individual approval but may be used under an appropriate group standard

Other Safety InformationIMAP assessments - Simple esters of geraniol and nerol: Human health tier II assessment
Hazard Classes and CategoriesSkin Sens. 1B (31.3%)

安全データ

tsca
TSCA listed
毒性
Both the acute oral LD50 value in rats and the acute dermal LD50 value in rabbits exceeded 5 g/kg (Moreno, 1975).

化学と産業

薬理情報

Cellular LocationsExtracellular

用途と製造

Use Classification · 3 件

Fragrance Ingredients

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavoring Agents -> JECFA Flavorings Index

General Manufacturing Information2,6-Octadien-1-ol, 3,7-dimethyl-, 1-formate, (2Z)-: ACTIVE
応用分野 · 3 件

説明Neryl formate has a sweet, herbaceous, green, penetrating odor suggestive of neroli and rose. It has a sweet, tart, and fruity flavor. Prepared by direct esterification of nerol; the pure ester tends to decompose readily.

天然物の起源Reported found in kumquat peel oil and rose apple

使用Neryl formate is used occasionally in perfume compositions for its delicately green-leafy floral effect, equally suitable for Rose and Violet. Clary Sage and Rose materials may create very attractive tearose notes. The ester is also used in flavour compositions, mainly in imitation Apricot, Peach, Apple, and Pineapple and in fruit and Citrus complexes at concentrations equal to 5 to 25 ppm in the finished product.

調製方法

製造方法By direct esterification of nerol; the pure ester tends to decompose readily

サプライヤー11 社

湖北万得化工有限公司15377098680 15377098680 · [email protected]
Hebei Zhuanglai Chemical Trading Co Ltd+86-16264648883 · [email protected]
广东元丰化学试剂有限公司0751-2829979 13318593351 · [email protected]
梯希爱（上海）化工贸易有限公司021-61109150 · [email protected]
湖北广奥生物科技有限公司027-02702759223056 18162699093 · [email protected]

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