Compound: Hexylene glycol
SMILES: OC(CC(O)C)(C)C
InChIKey: SVTBMSDMJJWYQN-UHFFFAOYSA-N
Synonyms: Hexylene glycol, 2-METHYL-2,4-PENTANEDIOL, 107-41-5, 2-Methylpentane-2,4-diol, Pinakon, Diolane, 2,4-Dihydroxy-2-methylpentane, Isol, 2,4-Pentanediol, 2-methyl-, 1,1,3-Trimethyltrimethylenediol, 4-Methyl-2,4-pentanediol, 2-Methyl pentane-2,4-diol, 2-Methyl-2,4-pentandiol, NSC-8098, KEH0A3F75J, alpha,alpha,alpha'-Trimethyltrimethylene glycol, 1,3-dimethyl-3-hydroxybutanol, DTXSID5021885, 1,3,3-trimethyl-1,3-propanediol, DTXCID101885, CHEBI:62995, RefChem:5886, 203-489-0, TRACID RUBINE 5BL, MFCD00004547, Hexylene glycol [NF], Hexylene glycol (NF), NSC 8098, MPD, Caswell No. 574, hexyleneglycol, CAS-107-41-5, 2-Methylpentan-2,4-diol, HSDB 1126, 2-Methyl-pentane-2,4-diol, (+-)-2-Methyl-2,4-pentanediol, EINECS 203-489-0, UNII-KEH0A3F75J, EPA Pesticide Chemical Code 068601, BRN 1098298, AI3-00919, CCRIS 9439, 12220-29-0, Hexylene glycol, 99%, R-(-)-2-METHYL-2,4-PENTANEDIOL, 2methyl-2,4-pentanediol, EC 203-489-0, Hexylene glycol (Standard), Hexylene glycol, >=99%, Hexylene glycol, 99.5%, orb65099, SCHEMBL19379, HEXYLENE GLYCOL [II], HEXYLENE GLYCOL [MI], 1,3-Trimethyltrimethylenediol, 4-01-00-02565 (Beilstein Handbook Reference), SCHEMBL332433, SCHEMBL955102, HEXYLENE GLYCOL [HSDB], orb1310314, SCHEMBL4233853, CHEMBL2104293, HEXYLENE GLYCOL [MART.], SCHEMBL28460533, HY-B0903R, HEXYLENE GLYCOL [USP-RS], NSC8098, (?)-2-Methyl-2,4-pentanediol, HMS3264E19, HMS5086O22, 1,1,3-trimethyl-1,3-propanediol, HY-B0903, Hexylene glycol, analytical standard, Tox21_201975, Tox21_302818, EBC-47205, MSK161936, s3588, SBB061336, AKOS015901459, CCG-213719, MSK161936-100M, WLN: QY1 & 1XQ1 & 1, MSK161936-1000M, NCGC00249143-01, NCGC00256494-01, NCGC00259524-01, AC-13749, AS-58339, DA-64133, Hexylene glycol, BioXtra, >=99% (GC), (+/-)-2-Methyl-2,4-pentanediol, MPD, DB-057767, Hexylene glycol, puriss., >=99.0% (GC), M0384, NS00005763, ST51047360, (S)-(-)-2-METHYL-2,4-PENTANEDIOL, .alpha.,.alpha.'-Trimethyltrimethylene glycol, Hexylene glycol, BioUltra, >=99.0% (GC), D04439, EN300-170052, AB01563179_01, Q2792203, BRD-A14234430-001-01-4, Z1255485267, 2-Methyl-2,4-pentanediol Solution in Methanol, 1000ug/mL, 2-Methyl-2,4-pentanediol Solution in Methanol, 100ug/mL, Hexylene glycol, United States Pharmacopeia (USP) Reference Standard
Theoretical properties:
molecular_formula: C6H14O2
molecular_weight: 118.17 g/mol
exact_mass: 118.099379685 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 2
heavy_atom_count: 8
topological_polar_surface_area: 40.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: Liquid
color: Liquid
odor: Mild sweetish
boiling_point: 387 °F at 760 mmHg (USCG, 1999)
melting_point: -58 °F (USCG, 1999)
density: 0.923 at 68 °F (USCG, 1999) - Less dense than water; will float
solubility: Miscible (NIOSH, 2024)
flash_point: 200 °F (USCG, 1999)
vapor_pressure: 0.05 mmHg (NIOSH, 2024)
Descriptions:
pubchem: 2-methylpentane-2,4-diol is a glycol in which the two hydroxy groups are at positions 2 and 4 of 2-methylpentane (isopentane).
chebi: A glycol in which the two hydroxy groups are at positions 2 and 4 of 2-methylpentane (isopentane).
chembl: HEXYLENE GLYCOL is a small molecule listed in the ChEMBL database and has reached clinical trial phase -1.0.
wikipedia: 2-Methyl-2,4-pentanediol (MPD) is an organic compound with the formula (CH3)2C(OH)CH2CH(OH)CH3.  This colourless liquid is a chiral diol.  It is produced industrially from diacetone alcohol by hydrogenation. Total European and USA production was 15000 tonnes in 2000.
2-Methyl-2,4-pentanediol exists as two enantiomers, (4R)-(−) and (4S)-(+).  In the Protein Data Bank, the 3-letter code "MPD" refers to the (S)-(−) enantiomer, while "MRD" is used to refer to the (R)-(+) version.  Commercial products labeled "MPD" are usually the racemate, also sold as and referred to as "hexylene glycol".