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

• ChemBase ID: 138210
• Molecular Formular: C9H16O3
• Molecular Mass: 172.22154
• Monoisotopic Mass: 172.10994437
• SMILES: CC/C=C\CCOC(=O)C(C)O
• Canonical SMILES: CC/C=C\CCOC(=O)C(O)C
• InChI: InChI=1S/C9H16O3/c1-3-4-5-6-7-12-9(11)8(2)10/h4-5,8,10H,3,6-7H2,1-2H3/b5-4-
• InChIKey: NNLLMULULOBXBY-PLNGDYQASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3Z)-hex-3-en-1-yl 2-hydroxypropanoate
• IUPAC Traditional name: (3Z)-hex-3-en-1-yl 2-hydroxypropanoate
• Synonyms: cis-3-Hexenyl lactate; 顺式-3-己烯醇乳酸酯

Database IDs

• CAS Number: 61931-81-5
• EC Number: 263-337-4
• MDL Number: MFCD00036495
• PubChem SID: 162232468; 24901843
• PubChem CID: 5364231
• FEMA ID: 3690
• Council of Europe Number: 10681
• Flavis Number: 9.545

CALCULATED PROPERTIES

• Acid pKa: 12.999339
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5251793
• LogD (pH = 7.4): 1.5251782
• Log P: 1.5251793
• Molar Refractivity: 47.8011 cm^3
• Polarizability: 18.459812 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 71 °C/0.7 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 0.982 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.446(lit.)
• Organoleptic: fruity; green

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
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥98%
• Grade: FG; Halal; Kosher
• Linear Formula: CH3CH(OH)CO2CH2CH2CH=CHC2H5

DETAILS

Sigma Aldrich - W369004

Packaging
1 kg in glass bottle
1 sample in glass bottle
100 g in glass bottle
5 kg in poly drum