1,3,3-trimethyl-2-{3,7,12,16-tetramethyl-18-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl}cyclohex-1-ene

• ChemBase ID: 156364
• Molecular Formular: C40H56
• Molecular Mass: 536.87264
• Monoisotopic Mass: 536.43820179
• SMILES: CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/[C@H]1C(=CCCC1(C)C)C)/C)/C
• Canonical SMILES: C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C1=C(C)CCCC1(C)C)/C)/C)/C=C/C=C(/C=C/[C@H]1C(=CCCC1(C)C)C)\C
• InChI: InChI=1S/C40H56/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-14,17-23,25-28,37H,15-16,24,29-30H2,1-10H3/t37-/m0/s1
• InChIKey: ANVAOWXLWRTKGA-QNGWXLTQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3,3-trimethyl-2-{3,7,12,16-tetramethyl-18-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl}cyclohex-1-ene
• IUPAC Traditional name: 1,3,3-trimethyl-2-{3,7,12,16-tetramethyl-18-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl}cyclohex-1-ene
• Synonyms: α-Carotene solution; α-胡萝卜素 溶液

Database IDs

• CAS Number: 7488-99-5
• EC Number: 200-838-9
• MDL Number: MFCD00136012
• PubChem SID: 162250502
• PubChem CID: 6419725

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 11.167739
• LogD (pH = 7.4): 11.167739
• Log P: 11.167739
• Molar Refractivity: 191.8784 cm^3
• Polarizability: 70.62342 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• European Hazard Symbols: Harmful (Xn)
• UN Number: 1593
• German water hazard class: 2
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 40
• Safety Statements: 23-24/25-36/37
• GHS Pictograms: GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H351
• GHS Precautionary statements: P281
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1593 6.1/PG 3
• Storage Temperature: -20°C

Product Information

• Purity: ≥95.0% (HPLC)
• Concentration: 1 mg/mL in methylene chloride
• Grade: analytical standard
• Shelf Life: (limited shelf life, expiry date on the label)
• Empirical Formula (Hill Notation): C40H56