(2E,4E,6E,8E,10E,12E,14E,16E)-2,6,11,15-tetramethyl-17-(2,6,6-trimethylcyclohex-1-en-1-yl)heptadeca-2,4,6,8,10,12,14,16-octaenal

• ChemBase编号: 125908
• 分子式: C30H40O
• 平均质量: 416.638
• 单一同位素质量: 416.3079159
• SMILES: O=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C1=C(CCCC1(C)C)C)\C)\C)/C)/C
• Canonical SMILES: O=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C1=C(C)CCCC1(C)C)\C)\C)/C)/C
• InChI: InChI=1S/C30H40O/c1-24(13-8-9-14-25(2)16-11-18-27(4)23-31)15-10-17-26(3)20-21-29-28(5)19-12-22-30(29,6)7/h8-11,13-18,20-21,23H,12,19,22H2,1-7H3
• InChIKey: DFMMVLFMMAQXHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2E,4E,6E,8E,10E,12E,14E,16E)-2,6,11,15-tetramethyl-17-(2,6,6-trimethylcyclohex-1-en-1-yl)heptadeca-2,4,6,8,10,12,14,16-octaenal; 2,6,11,15-tetramethyl-17-(2,6,6-trimethylcyclohex-1-en-1-yl)heptadeca-2,4,6,8,10,12,14,16-octaenal
• IUPAC传统名: apocarotenal; 2,6,11,15-tetramethyl-17-(2,6,6-trimethylcyclohex-1-en-1-yl)heptadeca-2,4,6,8,10,12,14,16-octaenal
• 别名: Apocarotenal; trans-β-Apo-8′-carotenal; trans-beta-apo-8'-carotenal; C.I. Food Orange 6; E number 160E; Apocarotenal

登记号

• CAS号: 1107-26-2
• EC号: 214-171-6
• MDL号: MFCD00042626
• Beilstein号: 2064131
• PubChem SID: 24846659; 162220252; 24846800
• PubChem CID: 5478003
• CHEBI ID: 53154
• Chemspider ID: 4585625
• 美国药典/FDA物质标识码: V22N3E2U32
• 维基百科标题: Apocarotenal

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 7.603526
• LogD (pH = 7.4): 7.603526
• Log P: 7.603526
• 摩尔折射率: 146.7789 cm^3
• 极化性: 53.344563 Å^3
• 极化表面积: 17.07 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: chloroform: soluble1 mg/mL, clear to very faintly turbid, intense red-orange
• 外观: suspension (oily)
• 熔点: 137-141 °C

安全信息

• 德国WGK号: 2
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• 保存温度: -20°C; 2-8°C

产品相关信息

• 纯度: ~20% apocarotenal basis (UV-vis); ≥10% apocarotenal basis (UV-vis); ≥96.0% (UV)
• 干燥失重: ≤0.5% loss on drying, 20 °C (HV); ≤8% loss on drying
• Empirical Formula (Hill Notation): C30H40O

详细说明

Sigma Aldrich - 10810

Biochem/physiol Actions
Natural carotenoid that is formed from β-carotene in vivo and is an inducer of cytochrome P450 1A (CYP1A) in rats and in Ah-receptor-responsive mice.
Other Notes
Internal standard in the detection of citrus carotenoids by reversed-phase HPLC1.

Sigma Aldrich - 10829

Biochem/physiol Actions
Natural carotenoid that is formed from β-carotene in vivo and is an inducer of cytochrome P450 1A (CYP1A) in rats and in Ah-receptor-responsive mice.
Caution
solidifies on refrigeration
Physical form
Suspension of micronized crystals of apocarotenal dispersed in vegetable oils

Sigma Aldrich - 10828

Biochem/physiol Actions
Natural carotenoid that is formed from β-carotene in vivo and is an inducer of cytochrome P450 1A (CYP1A) in rats and in Ah-receptor-responsive mice.
General description
The individual particles contain apocarotenal finely dispersed in a starch coated matrix of gelatin, sucrose and vegetable oil; DL-α-tocopherol and ascorbyl palmitate are added as antioxidants.; It may contain white starch particles.