1-methyl-4-(propan-2-yl)cyclohexa-1,4-diene

• ChemBase编号: 147452
• 分子式: C10H16
• 平均质量: 136.23404
• 单一同位素质量: 136.12520051
• SMILES: CC1=CCC(=CC1)C(C)C
• Canonical SMILES: CC1=CCC(=CC1)C(C)C
• InChI: InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,7-8H,5-6H2,1-3H3
• InChIKey: YKFLAYDHMOASIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-(propan-2-yl)cyclohexa-1,4-diene
• IUPAC传统名: α terpinene
• 别名: 1-异丙基-4-甲基-1,4-环己二烯; 对薄荷-1,4-二烯; γ-松油烯; 1-Isopropyl-4-methyl-1,4-cyclohexadiene; p-Mentha-1,4-diene; γ-Terpinene; gamma-Terpinene

登记号

• CAS号: 99-85-4
• EC号: 202-794-6
• MDL号: MFCD00001537
• Beilstein号: 2038347
• PubChem SID: 162241640; 24901782; 24888685; 24888683; 24853370
• PubChem CID: 7461
• FEMA编号: 3559
• 欧洲委员会编号: 11025
• Flavis Number: 1.02

理论计算性质

• 质子受体: 0
• 质子供体: 0
• LogD (pH = 5.5): 3.161879
• LogD (pH = 7.4): 3.161879
• Log P: 3.161879
• 摩尔折射率: 47.5528 cm^3
• 极化性: 18.013159 Å^3
• 极化表面积: 0.0 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 沸点: 182 °C(lit.)
• 闪点: 122 °F; 50 °C
• 密度: 0.85 g/mL at 25 °C(lit.)
• 折射率: n20/D 1.474; n20/D 1.474(lit.)
• 蒸汽压: ~0.7 mmHg ( 20 °C)
• 蒸汽密度: 4.7 (vs air)
• 感官: herbaceous; citrus

安全信息

• RTECS编号: OS8070000
• 欧盟危险性物质标志: 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
• 危险公开号: 10-36/37/38
• 安全公开号: 26-36
• 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

产品相关信息

• 纯度: ≥95%; ≥97.0% (GC); ≥98.5% (GC); 97%
• 级别: analytical standard, for terpene analysis; Halal; Kosher; NI; purum
• 有效期: (limited shelf life, expiry date on the label)
• Empirical Formula (Hill Notation): C10H16

详细说明

Sigma Aldrich - 223190

包装
5, 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. 223190.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.

Sigma Aldrich - W355909

包装
1 kg in glass bottle
8 kg in steel drum
1 sample in glass bottle
20 kg in comp drum

Sigma Aldrich - 86478

Features and Benefits
桂皮、酸橙香味