(1s,4s)-1-methyl-4-(propan-2-yl)-7-oxabicyclo[2.2.1]heptane

• ChemBase ID: 150155
• Molecular Formular: C10H18O
• Molecular Mass: 154.24932
• Monoisotopic Mass: 154.1357652
• SMILES: CC([C@@]12O[C@@](CC1)(CC2)C)C
• Canonical SMILES: CC([C@]12CC[C@@](O2)(CC1)C)C
• InChI: InChI=1S/C10H18O/c1-8(2)10-6-4-9(3,11-10)5-7-10/h8H,4-7H2,1-3H3/t9-,10+
• InChIKey: RFFOTVCVTJUTAD-AOOOYVTPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1s,4s)-1-methyl-4-(propan-2-yl)-7-oxabicyclo[2.2.1]heptane
• IUPAC Traditional name: (1s,4s)-1-isopropyl-4-methyl-7-oxabicyclo[2.2.1]heptane
• Synonyms: 1-Isopropyl-4-methyl-7-oxabicyclo[2.2.1]heptane; 1,4-Cineole; 1-甲基-4-(1-甲乙基)-7-氧杂二环[2.2.1]庚烷; 1,4-桉叶素

Database IDs

• CAS Number: 470-67-7
• EC Number: 207-428-9
• MDL Number: MFCD00209502
• Beilstein Number: 104974
• PubChem SID: 24901835; 24856553; 24856555; 162244316
• PubChem CID: 10106
• FEMA ID: 3658
• Council of Europe Number: 11225
• Flavis Number: 3.007

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.504327
• LogD (pH = 7.4): 2.504327
• Log P: 2.504327
• Molar Refractivity: 45.7069 cm^3
• Polarizability: 18.385763 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -46 °C(lit.)
• Boiling Point: 65 °C/16 mmHg(lit.)
• Flash Point: 116.6 °F; 47 °C
• Density: 0.887 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.445; n20/D 1.445(lit.); n20/D 1.452
• Organoleptic: spicy; vanilla

Safety Information

• RTECS: OS9274000
• UN Number: 1993
• German water hazard class: 2
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10
• GHS Pictograms: GHS02
• GHS Signal Word: Warning
• GHS Hazard statements: H226
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1993 3/PG 3
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002; FDA 21 CFR (172.515)

Product Information

• Purity: ≥85% (GC); ≥98.5% (GC)
• Grade: analytical standard, for terpene analysis; FG; Halal; NI; technical
• Compostion: 1,4-cineol, ~75%; 1,8-cineol, ~15%
• Shelf Life: (limited shelf life, expiry date on the label)
• Empirical Formula (Hill Notation): C10H18O

DETAILS

Sigma Aldrich - 27395

Packaging
50 mL in glass bottle

Sigma Aldrich - W365807

Packaging
1 kg in aluminum bottle
1 sample in glass bottle
100 g in glass bottle
4 kg in steel drum