3-methylbut-3-en-1-ol

• ChemBase ID: 112358
• Molecular Formular: C5H10O
• Molecular Mass: 86.1323
• Monoisotopic Mass: 86.07316494
• SMILES: CC(=C)CCO
• Canonical SMILES: CC(=C)CCO
• InChI: InChI=1S/C5H10O/c1-5(2)3-4-6/h6H,1,3-4H2,2H3
• InChIKey: CPJRRXSHAYUTGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methylbut-3-en-1-ol
• IUPAC Traditional name: 3-methyl-3-buten-1-ol
• Synonyms: 3-METHYL-3-BUTEN-1-OL; 3-methylbut-3-en-1-ol; 3-Methyl-3-buten-1-ol; 3-Methyl-3-buten-1-ol; Isoprenol; 3-甲基-3-丁烯-1-醇

Database IDs

• CAS Number: 763-32-6
• EC Number: 212-110-8
• MDL Number: MFCD00002933
• Beilstein Number: 1071239
• PubChem SID: 162098229; 24902084; 24847901
• PubChem CID: 12988
• Chemspider ID: 12448
• Wikipedia Title: Isoprenol
• Flavis Number: 2.176

CALCULATED PROPERTIES

• Acid pKa: 17.112663
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.74469525
• LogD (pH = 7.4): 0.74469525
• Log P: 0.74469525
• Molar Refractivity: 26.461 cm^3
• Polarizability: 10.3193655 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: <-20°C
• Boiling Point: 130–132 °C; 130-132 °C(lit.); 130-133°C; 132°C
• Flash Point: 107.6 °F; 36 °C (97 °F); 36°C(97°F); 42 °C
• Density: 0.850; 0.851 g/ml; 0.853 g/cm^3; 0.853 g/mL at 25 °C(lit.)
• Refractive Index: 1.433; 1.4330; n20/D 1.433(lit.)
• Hydrophobicity(logP): 0.738

Safety Information

• European Hazard Symbols: Flammable (F); Irritant (Xi)
• UN Number: 1987; UN1987
• German water hazard class: 1
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10-36/37/38; 10-41; R:10
• Safety Statements: 16-26-39; 7-26-33-37-60; S:9-16
• TSCA Listed: 是
• EU Index: not listed
• GHS Pictograms: : Eye Irrit. 2; : Flam. Liq. 3; GHS02; GHS05; GHS07
• GHS Signal Word: Danger; WARNING
• GHS Hazard statements: 226, 319; H226-H315-H319-H335; H226-H318
• GHS Precautionary statements: 210, 233, 240, 241, 242, 243, 264, 280, 303+361+353, 305+351+338, 337+313, 370+378, 403+235, 501; P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A; P280-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1987 3/PG 3

Product Information

• Purity: ≥97%; 95%; 97%
• Linear Formula: CH2=C(CH3)CH2CH2OH
• Classification: Genuine Natural Compounds

DETAILS

MP Biomedicals - 05223614

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 129402

Packaging
100, 500 mL in glass bottle

Sigma Aldrich - W519308

Packaging
1 kg in glass bottle
1 sample in glass bottle
4, 9 kg in steel drum