Results for:
PubChem ID: 31344

2,2-dimethylpropane-1,3-diol

Compound Details

Synonymous names
Neopentyl glycol
126-30-7
2,2-Dimethylpropane-1,3-diol
2,2-DIMETHYL-1,3-PROPANEDIOL
1,3-Propanediol, 2,2-dimethyl-
Dimethylolpropane
Neopentanediol
Neopentylene glycol
Neopentylglycol
NPG Glycol
Neol
Dimethyltrimethylene glycol
Hydroxypivalyl alcohol
2,2-Dimethyltrimethylene glycol
NSC 55836
QI80HXD6S5
2,2-dimethyl-1,3-propandiol
DTXSID8027036
2,3 propanediol
NSC-6366
1,3-Dihydroxy-2,2-dimethylpropane
NSC-55836
DTXCID007036
WLN: Q1X1 & 1 & 1Q
CAS-126-30-7
Nexcoat 600
CCRIS 3273
2,2-Dimethyl-1,3 propanediol
EINECS 204-781-0
Propanediol, 2,2-dimethyl-, 1,3-
UNII-QI80HXD6S5
BRN 0605291
2,2-Bis(hydroxymethyl)propane
AI3-05739
MFCD00004685
2,2-dimethylolpropane
ORISTAR NPG
EC 204-781-0
SCHEMBL19621
CBDivE_004836
4-01-00-02551 (Beilstein Handbook Reference)
NEOPENTYL GLYCOL [MI]
NEOPENTYLGLYCOL ECAILLES
2,2-dimethylpropan-1,3-diol
2,2-dimethyl 1,3-propanediol
2.2-dimethyl-1,3-propanediol
NEOPENTYL GLYCOL [INCI]
2,3-Dimethyl-1,3-propanediol
CHEMBL3184801
HSDB 8424
2,2-dimethyl -1,3-propanediol
2,2-dimethyl-1,3-propane diol
2,2-dimethyl-propane-1,3-diol
NSC6366
CHEBI:143768
AMY25552
NSC55836
2,2-Dihydroxy-2,2-dimethylpropane
2,2-Dimethyl-1,3-dihydroxypropane
Tox21_201363
Tox21_303298
AKOS005068060
CS-W011300
MCULE-3663555151
2,2-Dimethyl-1,3-propanediol, 99%
NCGC00249034-01
NCGC00256980-01
NCGC00258915-01
AS-13611
DIMETHYL-1,3-PROPANEDIOL, 2,2-
D0791
NS00003307
EN300-30502
D71071
Q413855
J-506805
F0001-0385
InChI=1/C5H12O2/c1-5(2,3-6)4-7/h6-7H,3-4H2,1-2H
77498-68-1
Microorganism:

Yes

IUPAC name2,2-dimethylpropane-1,3-diol
SMILESCC(C)(CO)CO
InchiInChI=1S/C5H12O2/c1-5(2,3-6)4-7/h6-7H,3-4H2,1-2H3
FormulaC5H12O2
PubChem ID31344
Molweight104.15
LogP0
Atoms7
Bonds2
H-bond Acceptor2
H-bond Donor2
Chemical Classificationglycols diols
CHEBI-ID143768
Supernatural-IDSN0348507

mVOC Specific Details

Boiling Point
DegreeReference
207 °C peer reviewed
Volatilization
The Henry's Law constant for neopentyl glycol is estimated as 3.1X10-7 atm-cu m/mole(SRC) developed using a fragment constant estimation method(1). This Henry's Law constant indicates that neopentyl glycol is expected to volatilize from water surfaces(2). Based on this Henry's Law constant, the volatilization half-life from a model river (1 m deep, flowing 1 m/sec, wind velocity of 3 m/sec)(2) is estimated as 122 days(SRC). The volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec)(2) is estimated as 890 days(SRC). Neopentyl glycol's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). Neopentyl glycol is is not expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 1.27X10-2 mm Hg(3).
Soil Adsorption
Using a structure estimation method based on molecular connectivity indices(1), the Koc of neopentyl glycol can be estimated to be 1(SRC). According to a classification scheme(2), this estimated Koc value suggests that neopentyl glycol is expected to have very high mobility in soil(SRC).

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
EukaryotaSaccharomyces CerevisiaeNANAHarris et al. 2021
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
EukaryotaSaccharomyces Cerevisiaemalt extract brothHS-SPME with GC-MSno