(3Z)-hex-3-en-1-yl 2-hydroxybenzoate

• ChemBase ID: 150338
• Molecular Formular: C13H16O3
• Molecular Mass: 220.26434
• Monoisotopic Mass: 220.10994437
• SMILES: CC/C=C\CCOC(=O)c1ccccc1O
• Canonical SMILES: CC/C=C\CCOC(=O)c1ccccc1O
• InChI: InChI=1S/C13H16O3/c1-2-3-4-7-10-16-13(15)11-8-5-6-9-12(11)14/h3-6,8-9,14H,2,7,10H2,1H3/b4-3-
• InChIKey: IEPWIPZLLIOZLU-ARJAWSKDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3Z)-hex-3-en-1-yl 2-hydroxybenzoate
• IUPAC Traditional name: (3Z)-hex-3-en-1-yl 2-hydroxybenzoate
• Synonyms: cis-3-Hexenyl salicylate; 水杨酸顺式-3-己烯酯

Database IDs

• CAS Number: 65405-77-8
• EC Number: 265-745-8
• MDL Number: MFCD00036486
• PubChem SID: 162244499; 24902046
• PubChem CID: 5371102
• Flavis Number: 9.57

CALCULATED PROPERTIES

• Acid pKa: 9.719401
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.1742463
• LogD (pH = 7.4): 4.1722116
• Log P: 4.174272
• Molar Refractivity: 64.2564 cm^3
• Polarizability: 24.31753 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 271 °C(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 1.059 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.521(lit.)
• Organoleptic: balsam; green

Safety Information

• RTECS: VO3500000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• 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: ≥97%
• Grade: Kosher; NI
• Contains: 0.10% alpha-tocopherol, synthetic as antioxidant
• Linear Formula: 2-(HO)C6H4CO2CH2CH2CH=CHC2H5

DETAILS

Sigma Aldrich - W509876

Packaging
1 sample in glass bottle
100 g in glass bottle