Triisobutyl citrate

HCID 113028CAS 63133-75-5
Substructure searchFind similar structures

Basic information

Standard SMILES
CC(C)COC(=O)CC(O)(CC(=O)OCC(C)C)C(=O)OCC(C)C
InChIKey
AGBVGLJAIGBYAD-UHFFFAOYSA-N
Molecular formula
C18H32O7
Average molar mass
360.4 g/mol
Monoisotopic mass
360.21480336

Names & identifiers

Preferred name
Triisobutyl citrate
IUPAC
tris(2-methylpropyl) 2-hydroxypropane-1,2,3-tricarboxylate
English name
triisobutyl citrate
Molecular formula
C18H32O7
Molecular weight
360.44

Names & synonyms

Triisobutyl citrateV3VG2WN5QPEINECS 263-892-2DTXSID602124801,2,3-TRIS(2-METHYLPROPYL) 2-HYDROXY-1,2,3-PROPANETRICARBOXYLATE1,2,3-PROPANETRICARBOXYLIC ACID, 2-HYDROXY-, 1,2,3-TRIS(2-METHYLPROPYL) ESTERRefChem:191688DTXCID60134971263-892-263133-75-5tris(2-methylpropyl) 2-hydroxypropane-1,2,3-tricarboxylateTriisobutyl 2-hydroxypropane-1,2,3-tricarboxylate
Show more names
Citronellyl tributyrateCitric acid triisobutyl ester
UNII-V3VG2WN5QPSCHEMBL722547AGBVGLJAIGBYAD-UHFFFAOYSA-NAS-83072DB-257195NS00035312E77701F849310

Database identifiers

CAS
63133-75-5
PubChem CID
113028
DTXSID
DTXSID60212480
UNII
V3VG2WN5QP
EC Number
263-892-2
Nikkaji
J326.963I

Properties

Computed structural properties

XLogP
3
Topological polar surface area
99.1 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
7
Rotatable bonds
14
Heavy atoms
25

Physicochemical properties

Boiling point
377.9 · 377.9±9.0 °C(Predicted)
Density
1.076 · 1.076±0.06 g/cm3(Predicted)
pka
11.26 · 11.26±0.29(Predicted)
FDA UNII
3 VG2WN5QP · V3VG2WN5QP

Chemistry & industry

Suppliers9 total

杭州摩库生物医药科技有限公司+86-057181025280; +8617767106207 · [email protected]
Hangzhou Sage Chemical Co., Ltd.+86057186818502 13588463833 · [email protected]
上海敏寒医药科技有限公司17612188245 · [email protected]
上海鑫凯化学科技有限公司021-58930698 15921516558 · [email protected]
上海超岚化工科技中心（原宁波市超明生物科技有限公司）13301662590 · [email protected]

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