7-methyl-3-methylideneocta-1,6-diene

• ChemBase编号: 104383
• 分子式: C10H16
• 平均质量: 136.23404
• 单一同位素质量: 136.12520051
• SMILES: CC(=CCCC(=C)C=C)C
• Canonical SMILES: C=CC(=C)CCC=C(C)C
• InChI: InChI=1S/C10H16/c1-5-10(4)8-6-7-9(2)3/h5,7H,1,4,6,8H2,2-3H3
• InChIKey: UAHWPYUMFXYFJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-3-methylideneocta-1,6-diene
• IUPAC传统名: α-myrcene
• 别名: β-月桂烯; 7-甲基-3-亚甲基-1,6-辛二烯; 月桂烯; 2-Methyl-6-methylene-2,7-octadiene; 3-Methylene-7-methyl-1,6-octadiene; Myrcene; NSC 406264; β-Geraniolene; β-Myrcene (>90%); MYRCENE TECHNICAL GRADE; 7-Methyl-3-methylene-1,6-octadiene; β-MYRCENE; Myrcene; β-Myrcene; Myrcene; 7-Methyl-3-methyleneocta-1,6-diene

登记号

• CAS号: 123-35-3
• EC号: 204-622-5
• MDL号: MFCD00008908
• Beilstein号: 1719990
• PubChem SID: 24883462; 24896464; 24886043; 162091531; 24901312
• PubChem CID: 31253
• CHEBI ID: 17221
• CHEMBL: 455491
• Chemspider ID: 28993
• FEMA编号: 2762
• KEGG ID: C06074
• 维基百科标题: Myrcene
• 欧洲委员会编号: 2197
• Flavis Number: 1.008

理论计算性质

• 质子受体: 0
• 质子供体: 0
• LogD (pH = 5.5): 3.5371
• LogD (pH = 7.4): 3.5371
• Log P: 3.5371
• 摩尔折射率: 48.379 cm^3
• 极化性: 18.538834 Å^3
• 极化表面积: 0.0 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: Chloroform; Ethyl Acetate
• 外观: Oil Clear Colorless Oil
• 熔点: < -10 °C
• 沸点: 166-168 °C; 167 °C(lit.); 170°C; ca. 170 °C
• 闪点: 111.2 °F; 44 °C; ca. 32 °C (closed cup)
• 密度: 0.79 g/ml; 0.791 g/mL at 25 °C(lit.); 0.794 g/cm^3; 0.801 g/ml
• 折射率: n20/D 1.469; n20/D 1.469(lit.)
• 蒸汽压: ~7 mm Hg (20 °C); ~7 mmHg ( 20 °C)
• 蒸汽密度: 4.7 (vs air)
• 感官: anise; grape; fruity; herbaceous; peach; sweet; vanilla; wine-like; vegetable; woody; green

安全信息

• 保存条件: 2-8°C; Amber Vial, -20°C Freezer
• RTECS编号: RG5365000
• 欧盟危险性物质标志: 易燃性(Flammable) (F); 刺激性(Irritant) (Xi)
• 联合国危险货物编号: 2319
• 德国WGK号: 2
• 联合国危险货物等级: 3
• 联合国危险货物包装类别(PG): 3; III
• 澳大利亚Hazchem: 3Y
• 危险公开号: 10-36/37/38; R:10
• 安全公开号: 16-26-36; S:9-16-29
• 欧盟危险货物分类: F1
• 欧盟危险识别号(EUHIN): 3B
• 美国ERG指导号: 128
• GHS危险品标识: GHS02; GHS07
• GHS警示词: Warning
• GHS危险声明: H226-H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338
• 个人保护装置: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2319 3/PG 3
• 保存温度: 2-8°C
• 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% (GC); ≥90%; ≥95.0% (GC); 90%; 95+%
• 级别: analytical standard; FG; Halal; Kosher; NI; TECHNICAL; technical; technical grade
• 其他组分: 0.08% dl-alpha tocopherol as stabilizer; 1000 ppm BHT as inhibitor
• 线性分子式: H2C=CHC(=CH2)CH2CH2CH=C(CH3)2

详细说明

MP Biomedicals - 02155747

(7-Methyl-3-methylene-1,6-octadiene) Purity: 90% 1 ml = approx. 0.79 g

Sigma Aldrich - W276200

Biochem/physiol Actions
1% 时的气味
Other Notes
天然存在：茴芹种子、罗勒、啤酒、黑加仑、杜松子酒、月桂、迷迭香和百里香。
包装
1 kg in glass bottle
1 sample in glass bottle
8, 20 kg in comp drum

Sigma Aldrich - M100005

包装
5, 100, 500 mL in glass bottle

Sigma Aldrich - 64643

包装
100, 500 mg in glass bottle

Toronto Research Chemicals - M875300

Found in oil of bay, verbena, hop, etc. Used as an intermediate in the manufacturing of perfume chemicals.

参考文献

• Appendino, G., et al.: J. Agric. Food Chem., 51, 6970 (2003)
• Lee, S., et al.: Bioorg. Med. Chem., 11, 4545 (2003)
• Tang, J., et al.: J. Pharm .Pharmacol., 59, 637 (2003)