3,7-dimethylocta-2,6-dien-1-ol

• ChemBase编号: 90531
• 分子式: C10H18O
• 平均质量: 154.24932
• 单一同位素质量: 154.1357652
• SMILES: OC/C=C(/CCC=C(C)C)\C
• Canonical SMILES: OC/C=C(/CCC=C(C)C)\C
• InChI: InChI=1S/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,7,11H,4,6,8H2,1-3H3
• InChIKey: GLZPCOQZEFWAFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,7-dimethylocta-2,6-dien-1-ol; (2E)-3,7-dimethylocta-2,6-dien-1-ol
• IUPAC传统名: 3,7-dimethyl-2,6-octadien-1-ol; geraniol
• 别名: 橙花醇; 顺式-3,7-二甲基-2,6-辛二烯-1-醇; 橙花醇; 反式-3,7-二甲基-2,6-辛二烯-1-醇; 香叶醇; Geraniol; Nerol; Nerol; 2,6-DIMETHYL-2,6-OCTADIEN-8-OL; cis-3,7-Dimethyl-2,6-octadien-1-ol; NEROL; trans-3,7-Dimethyl-2,6-octadien-1-ol; Geraniol; (E)-3,7-Dimethylocta-2,6-dien-1-ol; (E)-3,7-Dimethyl-2,6-octadien-1-ol; Meranol

登记号

• CAS号: 106-25-2; 106-24-1; 624-15-7
• EC号: 203-378-7; 203-377-1
• MDL号: MFCD00002917; MFCD00063204
• Beilstein号: 1722456; 1722455
• 默克索引号: 146475; 144403
• PubChem SID: 24872318; 24900976; 24886265; 24849742; 162077328; 24900975
• PubChem CID: 637566
• CHEBI ID: 17447
• CHEMBL: 25719
• Chemspider ID: 13849989
• FEMA编号: 2507
• 美国药典/FDA物质标识码: L837108USY
• 维基百科标题: Geraniol
• 欧洲委员会编号: 60
• Flavis Number: 2.012

理论计算性质

• Acid pKa: 16.330025
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 2.5023832
• LogD (pH = 7.4): 2.5023832
• Log P: 2.5023832
• 摩尔折射率: 51.1821 cm^3
• 极化性: 19.314552 Å^3
• 极化表面积: 20.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: 686 mg/L (20 °C) in water
• 熔点: -15°C; -15°C
• 沸点: 103-105 °C/9 mmHg(lit.); 103-105°C/9mm; 114-115°C/12mm; 225°C; 229- 230°C; 229°C; 229-230 °C(lit.); 229-230°C; 230°C
• 闪点: 101°C(213°F); 107 °C; 108 °C; 110 °C; 224.6 °F; 226.4 °F; 230 °F; 76°C; 76.6°C; 77°C(171°F)
• 密度: 0.87; 0.876 g/mL at 25 °C(lit.); 0.877; 0.879 g/mL at 20 °C(lit.); 0.88 g/ml; 0.884; 0.889 g/cm^3
• 折射率: 1.4750; 1.4760; n20/D 1.474; n20/D 1.474(lit.); n20/D 1.478
• 蒸汽压: ~0.2 mmHg ( 20 °C); 0.02 mm Hg (20°C)
• 蒸汽密度: 5.31 (vs air)
• 感官: apple; apricot; berry; rose; sweet; fruity; rose; sweet

安全信息

• 保存条件: 2-8°C
• 保存注意事项: Irritant
• RTECS编号: RG5830000; RG5840000
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 1; 2
• 危险公开号: 36/37/38; 36/38; 36-41-43; 38-41-43-52/53
• 安全公开号: 26; 26-36; 26-36/37; 26-36/37/39-61; 26-37
• TSCA收录: 是
• GHS危险品标识: GHS05; GHS07
• GHS警示词: Danger; Warning
• GHS危险声明: H315-H317-H318; H315-H319-H303; H315-H319-H335; H315-H319-H335-H227-H303
• GHS警示性声明: P210-P305+P351+P338-P302+P352-P321-P405-P501A; P261-P305 + P351 + P338; P280G-P305+P351+P338-P337+P313; P280-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; Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• 保存温度: 2-8°C
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002; FCC; FDA 21 CFR (182.60)

药理学性质

• 过敏源: no known allergens

产品相关信息

• 纯度: ≥90% (GC); ≥97%; ≥99.0% (GC); 95+%; 97%; 98%
• 级别: analytical standard, for terpene analysis; FG; Halal; Kosher; natural; NI; technical
• 杂质: <30% β-citronellol
• 有效期: (limited shelf life, expiry date on the label)
• 线性分子式: (CH3)2C=CHCH2CH2C(CH3)=CHCH2OH

详细说明

MP Biomedicals - 05215653

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02155818

(cis-3,7-Dimethyl-2,6-octadien-1-ol) Purity: 98% 1 ml = approx. 0.88 g

MP Biomedicals - 02157184

Purity: 98%
1 ml = approx. 0.88 g

MP Biomedicals - 05205755

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 163333

包装
25, 100 g in glass bottle

Sigma Aldrich - W250708

包装
1 kg in aluminum bottle
1 sample in glass bottle
9, 20 kg in comp drum

Sigma Aldrich - W250716

包装
1 kg in poly bottle
1 sample in glass bottle
4, 9 kg in poly drum
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. W250716.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.