3,7-dimethylocta-2,6-dien-1-yl butanoate

• ChemBase编号: 109851
• 分子式: C14H24O2
• 平均质量: 224.33916
• 单一同位素质量: 224.17763001
• SMILES: CCCC(=O)OC/C=C(\C)/CCC=C(C)C
• Canonical SMILES: CCCC(=O)OC/C=C(/CCC=C(C)C)\C
• InChI: InChI=1S/C14H24O2/c1-5-7-14(15)16-11-10-13(4)9-6-8-12(2)3/h8,10H,5-7,9,11H2,1-4H3
• InChIKey: ZSBOMYJPSRFZAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,7-dimethylocta-2,6-dien-1-yl butanoate; (2E)-3,7-dimethylocta-2,6-dien-1-yl butanoate
• IUPAC传统名: 3,7-dimethylocta-2,6-dien-1-yl butanoate; (2E)-3,7-dimethylocta-2,6-dien-1-yl butanoate
• 别名: 丁酸香叶酯; 丁酸橙花酯; GERANYL BUTYRATE; Geranyl butyrate; Neryl butyrate; 3,7-Dimethylocta-2,6-dien-1-yl butyrate

登记号

• CAS号: 106-29-6; 999-40-6
• EC号: 213-660-1; 203-381-3
• MDL号: MFCD00209522; MFCD00036538
• PubChem SID: 162095775; 24901319; 24900980; 24900981
• PubChem CID: 5355856
• FEMA编号: 2774; 2512
• 欧洲委员会编号: 274; 505; 274c
• Flavis Number: 9.048; 9.167

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 4.088613
• LogD (pH = 7.4): 4.088613
• Log P: 4.088613
• 摩尔折射率: 69.5615 cm^3
• 极化性: 26.80818 Å^3
• 极化表面积: 26.3 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

理化性质

• 沸点: 151-153 °C/18 mmHg(lit.); 240 °C(lit.)
• 闪点: >113 °C; >235.4 °F; 113 °C; 235.4 °F
• 密度: 0.896 g/mL at 25 °C(lit.); 0.898 g/mL at 25 °C(lit.)
• 折射率: n20/D 1.459(lit.); n20/D 1.461(lit.)
• 感官: apple; apricot; fruity; sweet; apple; rose; sweet; orange; green; floral; sweet

安全信息

• RTECS编号: ES9990000
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 2; 3
• 危险公开号: 36/37/38
• 安全公开号: 26-36
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338
• 个人保护装置: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter; Eyeshields, Gloves
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002; FCC; FDA 21 CFR (172.515)

药理学性质

• 过敏源: no known allergens

产品相关信息

• 纯度: ≥90%; 95+%
• 级别: FG; Kosher; natural; NI
• 杂质: <35% citronellyl and neryl butyrates
• 线性分子式: CH3CH2CH2CO2CH2CH=C(CH3)CH2CH2CH=C(CH3)2

详细说明

Sigma Aldrich - W277401

包装
1 kg in glass bottle
1 sample in glass bottle
100 g in glass bottle
4 kg in poly drum

Sigma Aldrich - W251208

包装
1 kg in poly bottle
1 sample in glass bottle
4, 9 kg in poly drum

Sigma Aldrich - W251216

包装
1 kg in glass bottle
1 sample in glass bottle
100 g in glass bottle
4 kg in poly drum