(1R,2R,9R,10S,13R,14S,19S)-6-ethyl-1,2,9,14,18,18-hexamethylpentacyclo[11.8.0.02,10.05,9.014,19]henicos-5-ene

• ChemBase ID: 156891
• Molecular Formular: C29H48
• Molecular Mass: 396.69142
• Monoisotopic Mass: 396.37560154
• SMILES: CCC1=C2CC[C@@]3([C@@H]([C@]2(CC1)C)CC[C@H]1[C@]3(CC[C@@H]2[C@@]1(CCCC2(C)C)C)C)C
• Canonical SMILES: CCC1=C2CC[C@@]3([C@@H]([C@]2(CC1)C)CC[C@H]1[C@@]3(C)CC[C@@H]2[C@]1(C)CCCC2(C)C)C
• InChI: InChI=1S/C29H48/c1-8-20-12-17-26(4)21(20)13-18-28(6)23(26)10-11-24-27(5)16-9-15-25(2,3)22(27)14-19-29(24,28)7/h22-24H,8-19H2,1-7H3/t22-,23+,24+,26-,27-,28+,29+/m0/s1
• InChIKey: GOPDLMFHMQYLNR-LEFMYDISSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R,9R,10S,13R,14S,19S)-6-ethyl-1,2,9,14,18,18-hexamethylpentacyclo[11.8.0.0^2,^1^0.0^5,^9.0^1^4,^1^9]henicos-5-ene
• IUPAC Traditional name: (1R,2R,9R,10S,13R,14S,19S)-6-ethyl-1,2,9,14,18,18-hexamethylpentacyclo[11.8.0.0^2,^1^0.0^5,^9.0^1^4,^1^9]henicos-5-ene
• Synonyms: A′-Neo-30-norgammacer-17(21)-ene; 30-Norhop-17(21)ene solution; A′-新-30-去甲伽马蜡-17(21)-烯; 30-去甲何帕-17(21)烯 溶液

Database IDs

• CAS Number: 10379-57-4
• EC Number: 208-759-1
• MDL Number: MFCD02683724
• PubChem SID: 162251028; 24845564
• PubChem CID: 16211057

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 8.290247
• LogD (pH = 7.4): 8.290247
• Log P: 8.290247
• Molar Refractivity: 125.6501 cm^3
• Polarizability: 50.35701 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: -20°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): C29H48

DETAILS

Sigma Aldrich - 03707

General description
Certan Vial