naphthalen-1-yl butanoate

• ChemBase ID: 102107
• Molecular Formular: C14H14O2
• Molecular Mass: 214.25976
• Monoisotopic Mass: 214.09937969
• SMILES: CCCC(=O)Oc1cccc2ccccc12
• Canonical SMILES: CCCC(=O)Oc1cccc2c1cccc2
• InChI: InChI=1S/C14H14O2/c1-2-6-14(15)16-13-10-5-8-11-7-3-4-9-12(11)13/h3-5,7-10H,2,6H2,1H3
• InChIKey: XIVJNRXPRQKFRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: naphthalen-1-yl butanoate
• IUPAC Traditional name: naphthalen-1-yl butanoate
• Synonyms: 1-Naphthyl butyrate; Butanoic acid 1-naphthyl ester; Butyric acid 1-naphthyl ester; 1-Naphthyl butyrate; α-NAPHTHYL BUTYRATE; A-NAPHTHYL BUTYRATE; 丁酸-1-萘基酯; 丁酸-1-萘酯; 1-萘基丁酸酯; 1-丁酸萘基酯

Database IDs

• CAS Number: 3121-70-8
• EC Number: 221-500-7
• MDL Number: MFCD00003923
• Beilstein Number: 2558646
• PubChem SID: 24897845; 162089539
• PubChem CID: 76571

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.7150881
• LogD (pH = 7.4): 3.7150881
• Log P: 3.7150881
• Molar Refractivity: 62.8685 cm^3
• Polarizability: 25.998583 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 125-130 °C/1 mmHg(lit.); 125-130°C/1mm
• Flash Point: 143.6 °F; 62 °C; 62°C(143°F)
• Density: 1.08 g/ml; 1.090; 1.091 g/mL at 20 °C(lit.)
• Refractive Index: 1.5710; n20/D 1.571(lit.)

Safety Information

• German water hazard class: 3
• TSCA Listed: 是
• GHS Hazard statements: H227
• GHS Precautionary statements: P210-P280-P370+P378A-P403+P235-P501A
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)
• Storage Temperature: -20°C

Product Information

• Purity: 98+%; 99%
• Description: esterase substrate
• Linear Formula: CH3CH2CH2CO2C10H7

DETAILS

MP Biomedicals - 02100181

1 ml = approx. 1.08 gm
α-Naphthol-free

MP Biomedicals - 05216265

MP Biomedicals Rare Chemical collection

Sigma Aldrich - N8000

包装
1, 5, 10 g in serum bottle
250 mg in serum bottle
Substrates
Esterase substrate.

Sigma Aldrich - 286753

包装
5 g in glass bottle