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

• ChemBase ID: 148058
• 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-/m0/s1
• InChIKey: NEHNMFOYXAPHSD-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 5949-05-3
• EC Number: 227-707-9
• MDL Number: MFCD00075588
• Beilstein Number: 1720790
• PubChem SID: 24863258; 24856597; 162242237
• PubChem CID: 443157

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

• Flash Point: 167 °F; 75 °C
• Density: 0.851 g/mL at 20 °C(lit.); 0.851 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.446(lit.); n20/D 1.447
• Optical Rotation: [α]20/D -15°, neat; [α]20/D -16±1°, neat

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: ≥98.0% (sum of enantiomers, GC); 96%
• Grade: purum
• Linear Formula: (CH3)2C=CHCH2CH2CH(CH3)CH2CHO
• Empirical Formula (Hill Notation): C10H18O

DETAILS

Sigma Aldrich - 373753

Packaging
1, 5 g in glass bottle