USD $1.00-1.00 / Kilogram
USD $1.00-1.00 / Kilogram
USD $1.00-1.00 / Kilogram
USD $1.00-1.00 / Kilogram
USD $1.00-1.00 / Kilogram
USD $6.00-9.00 / Gram
USD $6.00-9.00 / Gram
USD $14.60-15.00 / Metric Ton
USD $6.00-9.00 / Gram
【name】
1,2-benzenedicarboxylicacid, 1-(1-methylpropyl) ester
【iupac name】
2-butan-2-yloxycarbonylbenzoic acid
【cas registry number】
53623-59-9
【synonyms】
1,2-benzenedicarboxylicacid, mono(1-methylpropyl) ester (9ci)
phthalic acid, sec-butyl ester(6ci,7ci)
mono-sec-butyl phthalate
nsc 29059
【molecular formula】
c12h14 o4 (products with the same molecular formula)
【molecular weight】
0
【inchi】
inchi=1/c12h14o4/c1-3-8(2)16-12(15)10-7-5-4-6-9(10)11(13)14/h4-8h,3h2,1-2h3,(h,13,14)
【canonical smiles】
ccc(c)oc(=o)c1=cc=cc=c1c(=o)o
【mol file】
53623-59-9.mol
chemical and physical properties
【density】
1.171g/cm3
【boiling point】
356.6°cat760mmhg
【refractive index】
1.532
【flash point】
135°c
【computed properties】
molecular weight:222.23716 [g/mol]
molecular formula:c12h14o4
xlogp3:2.2
h-bond donor:1
h-bond acceptor:4
rotatable bond count:5
exact mass:222.089209
monoisotopic mass:222.089209
topological polar surface area:63.6
heavy atom count:16
formal charge:0
complexity:262
isotope atom count:0
defined atom stereocenter count:0
undefined atom stereocenter count:1
defined bond stereocenter count:0
undefined bond stereocenter count:0
covalently-bonded unit count:1
feature 3d acceptor count:3
feature 3d anion count:1
feature 3d hydrophobe count:1
feature 3d ring count:1
effective rotor count:5
conformer sampling rmsd:0.6
cid conformer count:121