3,7-dimethylocta-1,3,6-triene

• ChemBase ID: 134437
• Molecular Formular: C10H16
• Molecular Mass: 136.23404
• Monoisotopic Mass: 136.12520051
• SMILES: CC(=CC/C=C(\C)/C=C)C
• Canonical SMILES: C=C/C(=C/CC=C(C)C)/C
• InChI: InChI=1S/C10H16/c1-5-10(4)8-6-7-9(2)3/h5,7-8H,1,6H2,2-4H3
• InChIKey: IHPKGUQCSIINRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,7-dimethylocta-1,3,6-triene
• IUPAC Traditional name: 3,7-dimethyl-1,3,6-octatriene
• Synonyms: 3,7-Dimethyl-1,3,6-octatrien; 3,7-Dimethyl-1,3,6-octatriene; Ocimene; 3,7-二甲-1,3,6-辛三烯; 3,7-二甲基-1,3,6-辛三烯; 罗勒烯

Database IDs

• CAS Number: 13877-91-3
• EC Number: 237-641-2
• MDL Number: MFCD00026437
• Beilstein Number: 1736172
• PubChem SID: 162228713; 24886711
• PubChem CID: 5281553
• Flavis Number: 1.018

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.4791665
• LogD (pH = 7.4): 3.4791665
• Log P: 3.4791665
• Molar Refractivity: 49.4515 cm^3
• Polarizability: 18.538834 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 65-66 °C/13 mmHg
• Flash Point: 100.4 °F; 38 °C
• Density: 0.818 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.485

Safety Information

• UN Number: 2319
• German water hazard class: 3
• 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 2319 3/PG 3

Product Information

• Purity: ≥90%; ≥90% (mixture of cis-ocimene and limonene, GC)
• Grade: analytical standard
• Compostion: cis-ocimene, 70-75%; limonene, 20-25%
• Quality: reference standard
• Empirical Formula (Hill Notation): C10H16

DETAILS

Sigma Aldrich - W353901

Packaging
1 kg in glass bottle
1 sample in glass bottle
100 g in glass bottle