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

• ChemBase编号: 104247
• 分子式: C10H18O
• 平均质量: 154.24932
• 单一同位素质量: 154.1357652
• SMILES: CC(=CCCC(C)(O)C=C)C
• Canonical SMILES: C=CC(CCC=C(C)C)(O)C
• InChI: InChI=1S/C10H18O/c1-5-10(4,11)8-6-7-9(2)3/h5,7,11H,1,6,8H2,2-4H3
• InChIKey: CDOSHBSSFJOMGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,7-dimethylocta-1,6-dien-3-ol; (3R)-3,7-dimethylocta-1,6-dien-3-ol
• IUPAC传统名: linalool, (+-)-; (+-)-linalool; (-)-linalool
• 别名: (-)-芳樟醇; (-)-芳樟醇; (R)-(-)-3,7-二甲基-1,6-辛二烯-3-醇; L-芳樟醇; 里哪醇; (±)-二甲基-1,6-辛二烯-3-醇; (±)-3,7-二甲基-3-羟基-1,6-辛二烯; 芳樟醇; (-)-Linalool; (-)-Linalool; (R)-(-)-3,7-Dimethyl-1,6-octadien-3-ol; L-Linalool; 2,6-DIMETHYL-2,7-OCTADIEN-6-OL; 3,7-dimethylocta-1,6-dien-3-ol; 3,7-Dimethyl-1,6-octadien-3-ol; DL-3,7-Dimethyl-3-hydroxy-1,6-octadiene; (±) LINALOOL; L-LINALOOL; Linalool; (±)-3,7-Dimethyl-1,6-octadien-3-ol; (±)-3,7-Dimethyl-3-hydroxy-1,6-octadiene; Linalool

登记号

• CAS号: 126-91-0; 78-70-6
• EC号: 201-134-4; 204-811-2
• MDL号: MFCD00135469; MFCD00008906
• Beilstein号: 1721488; 1721487
• 默克索引号: 145495
• PubChem SID: 162092458; 24901212; 24882195; 24886737; 24901213; 24882194; 24896318
• PubChem CID: 6549
• CHEBI ID: 17580
• CHEMBL: 25306
• Chemspider ID: 13849981
• FEMA编号: 2635
• 美国药典/FDA物质标识码: D81QY6I88E
• 维基百科标题: Linalool
• 欧洲委员会编号: 61
• Flavis Number: 2.013

理论计算性质

• Acid pKa: 18.459389
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 2.6474924
• LogD (pH = 7.4): 2.6474924
• Log P: 2.6474924
• 摩尔折射率: 50.2066 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: 1.589 g/l in water
• 熔点: < -20 °C
• 沸点: 194-197 °C/720 mmHg(lit.); 198 °C(lit.); 198–199 °C; 199 °C at 1013 hPa; 199°C; 199-200°C
• 闪点: 168.8 °F; 172.4 °F; 55 °C; 76 °C; 76°C(168°F); 78 °C
• 自燃点: 235 °C
• 密度: .868 g/cm^3 at 20 °C; 0.858 – 0.868 g/cm^3; 0.862 g/mL at 20 °C(lit.); 0.865; 0.87 g/mL at 25 °C(lit.)
• 折射率: 1.4620; n20/D 1.4615(lit.); n20/D 1.462; n20/D 1.462(lit.)
• 蒸汽压: .1 hPa at 20 °C; 0.17 mmHg ( 25 °C)
• 比旋光度: [α]20/D -18±3°, neat; [α]20/D -19.8°, neat; [α]20/D -20±2°, neat
• 感官: floral; woody; lemon; orange; floral; citrus; sweet

安全信息

• 保存条件: 0°C
• RTECS编号: RG5775000; RG5800000
• 欧盟危险性物质标志: 易燃性(Flammable) (F); 刺激性(Irritant) (Xi)
• 德国WGK号: 1; 3
• 危险公开号: 36/37/38; R:10-36/37/38; R:36/37/38
• 安全公开号: 26-36; 26-36/37; 26-37; S:16-20-25-26-37/39; S:20-25-26-37/39
• TSCA收录: 是
• GHS危险品标识: GHS07
• GHS警示词: Warning
• NFPA704:
  

  2

  1

  0
• GHS危险声明: H315-H319-H335; H315-H319-H335-H227
• GHS警示性声明: P210-P305+P351+P338-P302+P352-P321-P405-P501A; 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
• 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: ≥80%; ≥95.0% (GC); ≥95.0% (sum of enantiomers, GC); ≥97%; ≥98.0% (sum of enantiomers, GC); ≥99.0% (GC); 95%; 97%
• 级别: analytical standard; analytical standard, for terpene analysis; FG; Halal; Kosher; natural; NI; purum
• 简要说明: Racemic
• 有效期: (limited shelf life, expiry date on the label)
• 线性分子式: (CH3)2C=CHCH2CH2C(CH3)(OH)CH=CH2
• 分类: Derivatives & analogs of Natural Compounds

详细说明

MP Biomedicals - 05215000

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02155235

(DL-3,7-Dimethyl-3-hydroxy-1,6-octadiene) Purity: 95% min. 1 ml = Approx. 0.86 g

MP Biomedicals - 05208375

MP Biomedicals Rare Chemical collection

Sigma Aldrich - W263508

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

Sigma Aldrich - L2602

包装
5, 100, 500 g in glass bottle

Sigma Aldrich - 62139

包装
25, 100 mL in glass bottle
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. 62139.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.

Sigma Aldrich - W263516

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

Sigma Aldrich - 51782

General description
Certan Vial