(3R)-3,7-dimethyloct-6-enal

• ChemBase ID: 149964
• Molecular Formular: C10H18O
• Molecular Mass: 154.24932
• Monoisotopic Mass: 154.1357652
• SMILES: C[C@H](CCC=C(C)C)CC=O
• Canonical SMILES: O=CC[C@@H](CCC=C(C)C)C
• InChI: InChI=1S/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,8,10H,4,6-7H2,1-3H3/t10-/m1/s1
• InChIKey: NEHNMFOYXAPHSD-SNVBAGLBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R)-3,7-dimethyloct-6-enal
• IUPAC Traditional name: (R)-(+)-citronellal
• Synonyms: (+)-Citronellal; (3R)-3,7-Dimethyl-6-octenal; (R)-(+)-Citronellal; (+)-香茅醛; (3R)-3,7-二甲基-6-辛烯醛; (R)-(+)-香茅醛

Database IDs

• CAS Number: 2385-77-5
• EC Number: 219-194-5
• MDL Number: MFCD00067089
• Beilstein Number: 1720791
• PubChem SID: 162244126; 24861185
• PubChem CID: 75427

CALCULATED PROPERTIES

• Acid pKa: 16.094015
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.7098758
• LogD (pH = 7.4): 2.7098758
• Log P: 2.7098758
• Molar Refractivity: 49.2974 cm^3
• Polarizability: 18.9974 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 207 °C(lit.)
• Flash Point: 167 °F; 75 °C
• Density: 0.851 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.448(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• 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: 90%
• Grade: technical grade
• Linear Formula: (CH3)2C=CHCH2CH2CH(CH3)CH2CHO

DETAILS

Sigma Aldrich - 343641

Packaging
1, 5 g in glass bottle