(1R,2S,5R,6R,13R,14S,19S)-1,2,5,14,18,18-hexamethyl-6-(propan-2-yl)pentacyclo[11.8.0.02,10.05,9.014,19]henicos-9-ene

• ChemBase ID: 156890
• Molecular Formular: C30H50
• Molecular Mass: 410.718
• Monoisotopic Mass: 410.3912516
• SMILES: CC(C)[C@H]1CCC2=C3CC[C@@H]4[C@]5(CCCC([C@@H]5CC[C@]4([C@@]3(CC[C@]12C)C)C)(C)C)C
• Canonical SMILES: CC([C@H]1CCC2=C3[C@](CC[C@]12C)(C)[C@]1(C)CC[C@@H]2[C@]([C@H]1CC3)(C)CCCC2(C)C)C
• InChI: InChI=1S/C30H50/c1-20(2)21-10-11-22-23-12-13-25-28(6)16-9-15-26(3,4)24(28)14-17-30(25,8)29(23,7)19-18-27(21,22)5/h20-21,24-25H,9-19H2,1-8H3/t21-,24+,25-,27-,28+,29-,30-/m1/s1
• InChIKey: WGNURPYJZZHCBQ-ZNABNZNXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S,5R,6R,13R,14S,19S)-1,2,5,14,18,18-hexamethyl-6-(propan-2-yl)pentacyclo[11.8.0.0^2,^1^0.0^5,^9.0^1^4,^1^9]henicos-9-ene
• IUPAC Traditional name: (1R,2S,5R,6R,13R,14S,19S)-6-isopropyl-1,2,5,14,18,18-hexamethylpentacyclo[11.8.0.0^2,^1^0.0^5,^9.0^1^4,^1^9]henicos-9-ene
• Synonyms: B′:A′-Neogammacer-13(18)-ene; Hopene II; Neohop-13(18)ene solution; B′:A′-新四膜虫萜-13(18)-烯; 何帕烯 II; 13(18)-新何帕烯 溶液

Database IDs

• CAS Number: 21681-17-4
• EC Number: 208-759-1
• MDL Number: MFCD00216322
• PubChem SID: 162251027; 24866726
• PubChem CID: 12310619

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 8.577266
• LogD (pH = 7.4): 8.577266
• Log P: 8.577266
• Molar Refractivity: 130.1987 cm^3
• Polarizability: 52.20391 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Flash Point: 10.4 °F; -12 °C

Safety Information

• European Hazard Symbols: Flammable (F); Nature polluting (N); Harmful (Xn)
• UN Number: 1262
• German water hazard class: 2
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-38-50/53-65-67
• Safety Statements: 9-16-29-33-60-61-62
• GHS Pictograms: GHS02; GHS07; GHS08; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H304-H315-H336-H410
• GHS Precautionary statements: P210-P261-P273-P301 + P310-P331-P501
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1262 3/PG 2
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥97.0% (GC/MS)
• Concentration: 0.1 mg/mL in isooctane
• Grade: analytical standard
• Shelf Life: (limited shelf life, expiry date on the label)
• Empirical Formula (Hill Notation): C30H50