1-dodecylguanidine; acetic acid

• ChemBase ID: 158231
• Molecular Formular: C15H33N3O2
• Molecular Mass: 287.44142
• Monoisotopic Mass: 287.25727731
• SMILES: CCCCCCCCCCCCNC(=N)N.CC(=O)O
• Canonical SMILES: CC(=O)O.CCCCCCCCCCCCNC(=N)N
• InChI: InChI=1S/C13H29N3.C2H4O2/c1-2-3-4-5-6-7-8-9-10-11-12-16-13(14)15;1-2(3)4/h2-12H2,1H3,(H4,14,15,16);1H3,(H,3,4)
• InChIKey: YIKWKLYQRFRGPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-dodecylguanidine; acetic acid
• IUPAC Traditional name: acetic acid; dodine
• Synonyms: 1-Dodecyl-guanidiniumacetat; Dodin; 十二烷基胍醋酸盐; 多果定

Database IDs

• CAS Number: 2439-10-3
• EC Number: 219-459-5
• MDL Number: MFCD00034998
• Beilstein Number: 6546960
• PubChem SID: 24868950; 162252367
• PubChem CID: 17110

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.5057788
• LogD (pH = 7.4): 1.507293
• Log P: 3.9212186
• Molar Refractivity: 81.315 cm^3
• Polarizability: 27.68424 Å^3
• Polar Surface Area: 61.9 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: >100 °C; >212 °F

Safety Information

• RTECS: MF1750000
• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• UN Number: 3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 22-36/38-50/53
• Safety Statements: 26-60-61
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H410
• GHS Precautionary statements: P273-P305 + P351 + P338-P501
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 3077 9/PG 3

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C15H33N3O2

DETAILS

Sigma Aldrich - 45466

Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH