基本情報
- CAS
7540-53-6- 標準SMILES
CCCCC(=O)OCCC(C)CCC=C(C)C- InChIKey
PFOJEJPZUVQHEH-UHFFFAOYSA-N- 分子式
- C15H28O2
- 平均分子量
- 240.38 g/mol
- 単同位体質量
- 240.20893013
概要
Citronellyl pentanoate is a carboxylic ester.
名称と識別子
- 優先名称
- Citronellyl valerate
- IUPAC
- 3,7-dimethyloct-6-enyl pentanoate
- 現地名
- 吉草酸3,7-ジメチル-6-オクテニル
- 英語名
- CITRONELLYL VALERATE
- 分子式
- C15H28O2
- 分子量
- 240.38
名称と別名
CITRONELLYL VALERATE7540-53-6Citronellyl pentanoate3,7-dimethyloct-6-enyl pentanoatePentanoic acid, 3,7-dimethyl-6-octenyl ester3,7-Dimethyloct-6-enyl valeratePentanoic acid, 3,7-dimethyl-6-octen-1-yl esterFEMA No. 23173,7-dimethyloct-6-en-1-yl pentanoate43TPH8V20BDTXSID00864088RefChem:126600
名称をさらに表示
吉草酸3,7-ジメチル-6-オクテニル吉草酸3,7-ジメチル-6-オクテン-1-イルシトロネリルバレラート吉草酸シトロネリルペンタン酸3,7-ジメチル-6-オクテン-1-イルペンタン酸3,7-ジメチル-6-オクテニルFEMA 2317CITRONELLYL VALERATE 85+%citronellyl valerate USP/EP/BPPentanoicacid,3,7-dimethyl-6-octenylesterValeric acid 3,7-dimethyl-6-octen-1-yl ester
DTXCID90812639231-416-23,7-Dimethyl-6-octen-1-yl valerate3,7-Dimethyl-6-octen-1-yl pentanoateValeric acid, 3,7-dimethyl-6-octen-1-yl esterUNII-43TPH8V20BEINECS 231-416-2AI3-24388
データベース識別子
- CAS
物性
構造計算による物性
- XLogP
- 5.1
- 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
- 10
- 重原子数
- 17
- 形式電荷
- 0
- 複雑度
- 227
実験および物理化学的性質
LipidsFatty Acyls [FA] -> Fatty esters [FA07] -> Wax monoesters [FA0701]
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.890 (15.5 °C)
Flavoring AgentsEU Flavoring substances
Solubility(in ethanol)
Boiling Point
237.00 to 240.00 °C. @ 760.00 mm Hg
237 °C
Refractive Index1.4435
Physical Descriptionliquid/rose, herb, honey-like odour
物理化学的性質
- 沸点
- 237 °C · 237 °C(lit.)
- 比重(密度)
- 0.88 g/mL · 0.88 g/mL at 25 °C(lit.)
- 屈折率
- 20 · n20/D 1.445(lit.)
- FEMA
- 2317 · 2317 | CITRONELLYL VALERATE
- 闪点
- 230 °F · >230 °F
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
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P273, 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 128 reports by companies from 5 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: Pentanoic acid, 3,7-dimethyl-6-octenyl ester
Pentanoic acid, 3,7-dimethyl-6-octenyl ester: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - Pentanoic acid, 3,7-dimethyl-6-octenyl ester: Human health tier I assessment
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
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 LocationsExtracellular
用途と製造
Use Classification
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
General Manufacturing InformationPentanoic acid, 3,7-dimethyl-6-octen-1-yl ester: ACTIVE
応用分野
天然物の起源Reported in the essence of Boronia citriodora.
使用Citronellyl valerate is used in perfume compositions as a modifier with lower esters of Citronellol. Also in support of Benzyl valerate, Linalyl-valerate, etc. in honeylike or tobaccolike notes. It seems to introdua more herbaceous-rosy notes than floral notes.
調製方法
製造方法Citronellyl valerate is produced by direct esterification of Citronellol with n-Valerie acid under azeotropic conditions.
サプライヤー4 社
梯希爱（上海）化工贸易有限公司021-61109150 · [email protected]
Shaanxi Didu New Materials Co. Ltd+86-86-17392712779 +86-13289823923 · [email protected]
上海问彩新材料科技有限公司15721586846 · [email protected]
DAYANG CHEM (HANGZHOU) CO.,LTD+86-88938639 +86-17705817739 · [email protected]
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