1-chloro-3,7-dimethylocta-2,6-diene

• ChemBase ID: 147486
• Molecular Formular: C10H17Cl
• Molecular Mass: 172.69498
• Monoisotopic Mass: 172.10187822
• SMILES: CC(=CCC/C(=C/CCl)/C)C
• Canonical SMILES: ClC/C=C(/CCC=C(C)C)\C
• InChI: InChI=1S/C10H17Cl/c1-9(2)5-4-6-10(3)7-8-11/h5,7H,4,6,8H2,1-3H3
• InChIKey: WLAUCMCTKPXDIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-3,7-dimethylocta-2,6-diene
• IUPAC Traditional name: 1-chloro-3,7-dimethylocta-2,6-diene
• Synonyms: trans-1-Chloro-3,7-dimethyl-2,6-octadiene; Geranyl chloride; 反式-1-氯-3,7-二甲基-2,6-辛二烯; 香叶基氯

Database IDs

• CAS Number: 5389-87-7
• MDL Number: MFCD00000983
• PubChem SID: 24858274; 162241674
• PubChem CID: 6372219

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.856975
• LogD (pH = 7.4): 3.856975
• Log P: 3.856975
• Molar Refractivity: 54.2331 cm^3
• Polarizability: 20.493433 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 102-104 °C/12 mmHg(lit.)
• Flash Point: 194 °F; 90 °C
• Density: 0.931 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.4808(lit.)

Safety Information

• RTECS: RG5275000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36/37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 95%
• Linear Formula: (CH3)2C=CHCH2CH2C(CH3)=CHCH2Cl

DETAILS

Sigma Aldrich - 302791

Packaging
1, 5, 25 g in glass bottle