(1R,3R)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropane-1-carboxylic acid

• ChemBase ID: 152738
• Molecular Formular: C10H16O2
• Molecular Mass: 168.23284
• Monoisotopic Mass: 168.11502975
• SMILES: CC(=C[C@@H]1[C@H](C1(C)C)C(=O)O)C
• Canonical SMILES: CC(=C[C@@H]1[C@H](C1(C)C)C(=O)O)C
• InChI: InChI=1S/C10H16O2/c1-6(2)5-7-8(9(11)12)10(7,3)4/h5,7-8H,1-4H3,(H,11,12)/t7-,8+/m1/s1
• InChIKey: XLOPRKKSAJMMEW-SFYZADRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropane-1-carboxylic acid
• IUPAC Traditional name: (+)-trans-chrysanthemic acid
• Synonyms: (1R,3R)-trans-2,2-Dimethyl-3-(2-methyl-1-propenyl)cyclopropane-1-carboxylic acid; (+)-trans-Chrysanthemic acid; (1R,3R)-反式-2,2-二甲基-3-(2-甲基-1-丙烯基)环丙烷-1-羧酸; (+)-反式-菊酸

Database IDs

• CAS Number: 4638-92-0
• EC Number: 225-067-5
• MDL Number: MFCD01941572
• Beilstein Number: 4904351
• PubChem SID: 162246881; 24850667
• PubChem CID: 16747

CALCULATED PROPERTIES

• Acid pKa: 4.923334
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5228217
• LogD (pH = 7.4): -0.24015075
• Log P: 2.2011127
• Molar Refractivity: 48.2158 cm^3
• Polarizability: 18.687645 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Refractive Index: n20/D 1.477
• Optical Rotation: [α]/D +21±1°, c = 1% in methanol

Safety Information

• RTECS: GZ1280000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319
• GHS Precautionary statements: 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% (GC)
• Empirical Formula (Hill Notation): C10H16O2

DETAILS

Sigma Aldrich - 18509

Packaging
500 mg in glass bottle
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. 18509.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.