Results for:
chemical Classification: glycols

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


Ethane-1,2-diol

Compound Details

Synonymous names
ETHYLENE GLYCOL
Ethane-1,2-diol
1,2-ethanediol
107-21-1
glycol
monoethylene glycol
1,2-Dihydroxyethane
2-hydroxyethanol
Glycol alcohol
Ethylene alcohol
Macrogol
Fridex
Tescol
Ethylene dihydrate
Norkool
Macrogol 400 BPC
Dowtherm SR 1
Zerex
Ucar 17
Lutrol-9
ethanediol
ethyleneglycol
Aethylenglykol
Glycol, ethylene-
1,2-Ethandiol
1,2-ethylene glycol
Caswell No. 441
146AR
NSC 93876
Athylenglykol
CCRIS 3744
ethylen glycol
DTXSID8020597
HSDB 5012
M.e.g.
NCI-C00920
UNII-FC72KVT52F
EINECS 203-473-3
FC72KVT52F
Lutrol 9
MFCD00002885
EPA Pesticide Chemical Code 042203
NANOSILVER+EG
PEG
CHEBI:30742
AI3-03050
HOCH2CH2OH
NSC-93876
LOWENOL T-163A
DTXCID40597
37225-26-6
EC 203-473-3
ETHYLENE GLYCOL (II)
ETHYLENE GLYCOL [II]
ETHYLENE GLYCOL (MART.)
ETHYLENE GLYCOL [MART.]
Ethylenglycol
Aethylenglykol [German]
ethylene-glycol
2 Hydroxyethanol
Glycol, Ethylene
PEG 1000
CAS-107-21-1
GLYCEROL IMPURITY B (EP IMPURITY)
GLYCEROL IMPURITY B [EP IMPURITY]
Macrogol 400
Glycol, Monoethylene
Dowtherm 4000
1,2-dihydroxy ethane
WLN: Q2Q
ethyleneglycole
ehtylene glycol
etylene glycol
2-ethanediol
Ilexan E
4-vinyl cathecol
MEG 100
Solbanon (TN)
1,2-ethane diol
1,2-ethane-diol
ethane-1.2-diol
GXT
Hydroxyethyl Salicylate Imp. B (EP); Ethylene Glycol; Propan-1,2-diol; Glycerol Impurity B; Hydroxyethyl Salicylate Impurity B
1,2-ethyleneglycol
ethan-1,2-diol
mono-ethylene glycol
Ethane-1,2-diol (Ethylene Glycol)
Mono Ethylene Glycol
1,2-ethylene-glycol
Lutrol E (TN)
YLENE GLYCOL
1,2-Ethylene Glycol (Ethylene Glycol)
Kollisolv PEG 300
DuPont Zonyl FSO Fluorinated Surfactants
Ethylene glycol, aerosol
GLYCOL [INCI]
Macrogol 400 (TN)
Ethylene glycol 1000 microg/mL in Methanol
Ethyleneglycol, ReagentPlus
Macrogol 1500 (TN)
Macrogol 4000 (TN)
Macrogol 6000 (TN)
Macrogol ointment (JP17)
HO-CH2-CH2-OH
HO(CH2)2OH
NCIOpen2_001979
NCIOpen2_002019
NCIOpen2_002100
Macrogol 400 (JP17)
ETHYLENE GLYCOL [MI]
MLS002454404
BIDD:ER0283
Macrogol 1500 (JP17)
Macrogol 4000 (JP17)
Macrogol 6000 (JP17)
Poly(ethylene Glycol) ~200
Poly(ethylene Glycol) ~400
Poly(ethylene Glycol) ~600
ETHYLENE GLYCOL [HSDB]
CHEMBL457299
Poly(ethylene Glycol) ~1000
Poly(ethylene Glycol) ~2000
Poly(ethylene Glycol) ~4000
Poly(ethylene Glycol) ~6000
Poly(ethylene Glycol) ~9000
Ethylene glycol, AR, >=99%
Ethylene glycol, LR, >=99%
Macrogol 20000 (JP17)
CHEBI:46793
ETHYLENE GLYCOL [USP-RS]
ETHYLENE GLYCOL [WHO-DD]
PEG1000
Poly(ethylene Glycol) ~20000
HMS2267F07
Ethylene glycol, p.a., 99.5%
Poly(ethylene Glycol) ~30,000
Poly(ethylene Glycol) ~40,000
1,2-ETHANEDIOL (GLYCOL)
AMY22336
Ethylene Glycol Blank Standard in Multi-grade Diesel Engine Oil
NSC32853
NSC32854
NSC57859
NSC93876
PEG 3600
PEG-1000
STR01171
Ethylene glycol, analytical standard
Tox21_202038
Tox21_300637
Ethylene glycol, anhydrous, 99.8%
NSC-32853
NSC-32854
NSC-57859
NSC152324
NSC152325
NSC155081
STL264188
100 microg/g Ethylene Glycol Standard in Multi-grade Diesel Engine Oil
1000 microg/g Ethylene Glycol Standard in Multi-grade Diesel Engine Oil
2000 microg/g Ethylene Glycol Standard in Multi-grade Diesel Engine Oil
500 microg/g Ethylene Glycol Standard in Multi-grade Diesel Engine Oil
AKOS000119039
MCULE-6366313128
NSC-152324
NSC-152325
NSC-155081
USEPA/OPP Pesticide Code: 042203
NCGC00091510-01
NCGC00091510-02
NCGC00091510-03
NCGC00254292-01
NCGC00259587-01
BP-13454
BP-31056
SMR001262244
Ethylene glycol, ReagentPlus(R), >=99%
>99% (GC)
DuPont Zonyl FSE Fluorinated Surfactants
Residual Solvent Class 2 - Ethylene Glycol
E0105
Ethylene glycol, puriss., >=99.5% (GC)
NS00003552
1,2-Ethane-1,1,2,2-d4-diol-d2(9ci)
EN300-19312
Ethylene glycol, BioUltra, >=99.5% (GC)
Ethylene glycol, SAJ first grade, >=99.0%
C01380
D03370
D06418
D06419
D06420
D06421
D06422
D06423
Ethylene glycol, JIS special grade, >=99.5%
Ethylene glycol, anhydrous, ZerO2(TM), 99.8%
Ethylene glycol, Vetec(TM) reagent grade, 98%
A851234
Ethylene glycol, spectrophotometric grade, >=99%
Q194207
InChI=1/C2H6O2/c3-1-2-4/h3-4H,1-2H
J-001731
F0001-0142
004143F9-240E-472F-9D5A-B1B13BBA2A18
Ethylene glycol, United States Pharmacopeia (USP) Reference Standard
600 microg/g Ethylene Glycol QC Check Standard in Multi-grade Diesel Engine Oil
Ethylene glycol, Pharmaceutical Secondary Standard; Certified Reference Material
ethylene glycol;1,2-ethanediol;ethane-1,2-diol;glycolethylene glycol;ethanediol;ethylene glycol 1,2-ethanediol ethane-1,2-diol glycolethylene glycol ethanediol
Residual Solvent Class 2 - Ethylene Glycol, United States Pharmacopeia (USP) Reference Standard
Microorganism:

Yes

IUPAC nameethane-1,2-diol
SMILESC(CO)O
InchiInChI=1S/C2H6O2/c3-1-2-4/h3-4H,1-2H2
FormulaC2H6O2
PubChem ID174
Molweight62.07
LogP-1.4
Atoms4
Bonds1
H-bond Acceptor2
H-bond Donor2
Chemical Classificationalcohols glycols diols
CHEBI-ID30742
Supernatural-IDSN0218564

mVOC Specific Details

Boiling Point
DegreeReference
197.3 °C peer reviewed
Volatilization
The Henry's Law constant for ethylene glycol is 6.00X10-8 atm-cu m/mole(1). This Henry's Law constant indicates that ethylene glycol is expected to be essentially nonvolatile from water surfaces(2). Ethylene glycol's Henry's Law constant indicates that volatilization from moist soil surfaces is not expected(SRC). Ethylene glycol is not expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 0.0878 mm Hg at 25 °C(3).
Soil Adsorption
The Koc of ethylene glycol is estimated as 0.2(SRC), using a log Kow of -1.36(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that ethylene glycol is expected to have very high mobility in soil(SRC). Percent adsorption to 4 soils (two clay and two sandy clay soils) ranged from 0-0.5% indicating that this compound is not readily adsorbed to these soils and should have high mobility(4). Desorption was almost complete at the end of a 4 hour experiment using the same soils and a montmorillonite sample(4). Leaching experiments with undisturbed soil cores of sandy till showed that 14C-labelled ethylene glycol closely followed the movement of water when chloride was used as a tracer; no adsorption was observed for this compound onto subhorizons of sandy till, clayey till, and melt water sand(5).
Massbank-Links

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaPseudomonas AeruginosaNANAZhu et al. 2010
ProkaryotaStaphylococcus AureusNANAZhu et al. 2010
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaPseudomonas AeruginosaTSBSESI-MSno
ProkaryotaStaphylococcus AureusTSBSESI-MSno


2-(2-dodecoxyethoxy)ethanol

Compound Details

Synonymous names
3055-93-4
Diethylene glycol monododecyl ether
2-(2-Dodecyloxyethoxy)ethanol
Laureth-2
2-(2-(Dodecyloxy)ethoxy)ethanol
Ethanol, 2-[2-(dodecyloxy)ethoxy]-
2-(2-dodecoxyethoxy)ethanol
Diethyleneglycol monolauryl ether
Bis(oxyethylene) dodecyl ether
LA 2
PEG 2 lauryl ether
2-[2-(Dodecyloxy)ethoxy]ethanol
Ethanol, 2-(2-(dodecyloxy)ethoxy)-
D4D38LT1L5
Diethylene glycol dodecyl ether
LA 2 (alcohol)
Dodecyl diethylene glycol
Diethyleneglycol lauryl ether
UNII-D4D38LT1L5
Dodecyl Carbitol
EINECS 221-279-7
Diethylene glycol mono-n-dodecyl ether
Oxetal VD 20
ARLYPON F
Lauryl alcohol mono(oxyethylene) ethanol
EMPILAN KB2
MERGITAL LM 2
NIKKOL BL 2SY
UNIHYDOL LS-2
SIMULSOL P 2
JEECOL LA-2
NIKKOL BL-2
PROCOL LA-2
AKYPO ROX RLM 22
C12-Alcohol-2-ethoxylate
LAURETH-2 [II]
LAURETH-2 [INCI]
PEG-2 LAURYL ETHER
SYMPATENS ALM-020
LAE 2
DEHYDOL LS 2 DEO N
SCHEMBL50432
MARLIPAL 24/20
NOVEL 23E2 ETHOXYLATE
SAFOL 23E2 ETHOXYLATE
DTXSID7038816
C12-AEO-2
NOVEL 1412-2 ETHOXYLATE
2-[2-(Dodecyloxy)ethoxy]ethanol #
MFCD00042658
AKOS024390813
ALFONIC 1216CO-2 ETHOXYLATE
HY-W142428
MCULE-7043512916
BP-29817
BS-22272
DB-008081
CS-0204474
D1233
NS00013814
T70739
Q27276087
Microorganism:

Yes

IUPAC name2-(2-dodecoxyethoxy)ethanol
SMILESCCCCCCCCCCCCOCCOCCO
InchiInChI=1S/C16H34O3/c1-2-3-4-5-6-7-8-9-10-11-13-18-15-16-19-14-12-17/h17H,2-16H2,1H3
FormulaC16H34O3
PubChem ID76457
Molweight274.44
LogP4.9
Atoms19
Bonds16
H-bond Acceptor3
H-bond Donor1
Chemical Classificationglycols alcohols

mVOC Specific Details


Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaBacillus SubtilisNANALee et al. 2023
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaBacillus SubtilisTryptone soy broth (TSB)HPLCno


Propane-1,2-diol

Mass-Spectra

Compound Details

Synonymous names
propylene glycol
1,2-propanediol
propane-1,2-diol
57-55-6
1,2-Propylene glycol
1,2-dihydroxypropane
2-Hydroxypropanol
Isopropylene glycol
Methylethyl glycol
Methylethylene glycol
Monopropylene glycol
Dowfrost
Sirlene
Trimethyl glycol
2,3-Propanediol
Propylene Glycol USP
Solargard P
alpha-Propyleneglycol
Solar Winter BAN
dl-Propylene glycol
DL-1,2-Propanediol
Methyl glycol
Ucar 35
1,2-Propylenglykol
(RS)-1,2-Propanediol
Sentry Propylene Glycol
PG 12
FEMA No. 2940
(+-)-1,2-Propanediol
Kilfrost ABC-S
(+-)-Propylene glycol
Caswell No. 713
General lube
Kollisolv pg
CCRIS 5929
HSDB 174
1,2 Propanediol
All purpose lubricant
AI3-01898
alpha-Propylene glycol
1,2-Propylenglykol [German]
NSC 69860
HOCH2CH(OH)Me
MeCH(OH)CH2OH
EPA Pesticide Chemical Code 068603
CHEBI:16997
Propyleneglycolum
.alpha.-Propylene glycol
CH3CH(OH)CH2OH
HOCH2CH(OH)CH3
1,2-(RS)-Propanediol
propylene glycerol
Propylene glycol (solvent)
1,2-propandiol
EINECS 200-338-0
(+/-)-1,2-propanediol
1000PG
NSC-69860
SDM No. 27
1,2-propane-diol
Ins-1520
UNII-6DC9Q167V3
BRN 1340498
L-1,2-propanediol
DTXSID0021206
PROPANEDIOL-
6DC9Q167V3
Propylene glycol dl-form
S-(+)-Propylene glycol
MFCD00064272
Ins no.1520
123120-98-9
propylenglycol
Propylene glycol [USP:JAN]
DTXCID901206
1,2-Propanediol (8CI,9CI)
1,2-PDO
E-1520
EC 200-338-0
(2RS)-PROPANE-1,2-DIOL
NSC69860
Poly(propylene glycol) average Mn 400
NCGC00090739-02
Poly(propylene glycol) average Mn 2000
Poly(propylene glycol) average Mn 4000
( inverted exclamation markA)-1,2-Propanediol
Prolugen
Propylene glycol (USP:JAN)
PROPYLENE GLYCOL (II)
PROPYLENE GLYCOL [II]
propylene-glycol
C3H8O2
Propan-1,2-Diol
Ilexan P
PROPYLENE GLYCOL (MART.)
PROPYLENE GLYCOL [MART.]
PROPYLENE GLYCOL (USP-RS)
PROPYLENE GLYCOL [USP-RS]
1,2-(RS)-Propanediol; 1,2-Dihydroxypropane; 1,2-Propylene glycol
PROPYLENE GLYCOL (EP MONOGRAPH)
PROPYLENE GLYCOL [EP MONOGRAPH]
Glycol, Propylene
CAS-57-55-6
PROPYLENE GLYCOL (USP MONOGRAPH)
PROPYLENE GLYCOL [USP MONOGRAPH]
63625-56-9
GLYCEROL IMPURITY C (EP IMPURITY)
GLYCEROL IMPURITY C [EP IMPURITY]
1,2-propane diol
()-1,2-propanediol
(S)-(+)-Propylene glycerol
Propilenoglicol
Propylenglykol
Propylenglycolum
Systane Balance
Metiletilenglicol
Propyleeniglykoli
Vet Lube
Glicol propilenico
Glikol propylenowy
1-2-propanediol
1.2-propanediol
OB Lube
2-Dihydroxypropanol
Propylene glycol; (RS)-propane-1,2-diol; Glycerol Imp. C (EP); GR 43314X; Glycerol Impurity C
Systane COMPLETE
1,2 -propanediol
Lubiseptol Lubricant
1,2-Hydroxypropane
1,2-propyleneglycol
Propylene Glycol (Propane-1,2-diol)
Propane-1,2-glycol
LS-1391
DEROFEN MIEL
Sirlene /Former use/
KETO-TREAT
Propylene glycol, USP
Sterile Lubricant drops
Systane COMPLETE PF
Propylene glycol (TN)
racemic propylene glycol
racemic 1,2-propanediol
DSSTox_CID_1206
Walgreen Sterile Lubricant
Propylene Glycol U.S.P.
bmse000302
Epitope ID:161748
GENERAL OB LUBRICANT
propylene glycol cefatrizine
CVS Health Lubricant Drops
1,2-Propanediol 100 microg/mL in Acetonitrile
DSSTox_RID_78594
Propylene glycol, FCC, FG
DSSTox_GSID_27863
3-01-00-02142 (Beilstein Handbook Reference)
MLS001055394
PROPYLENE GLYCOL [MI]
WLN: QY1&1Q
Eyelash and Eyebrow Lengthener
PROPYLENE GLYCOL [FCC]
PROPYLENE GLYCOL [JAN]
CHEMBL286398
GR12
Propylene glycol (JP17/USP)
1,2-Propanediol, ACS reagent
CVS Lubricant Eye Drops 15mL
PROPYLENE GLYCOL [FHFI]
PROPYLENE GLYCOL [HSDB]
PROPYLENE GLYCOL [INCI]
PROPYLENE GLYCOL [VANDF]
(.+/-.)-1,2-Propanediol
PROPYLENE GLYCOL [WHO-DD]
PROPYLENE GLYCOL [WHO-IP]
HMS3039O11
1,2-Propanediol, LR, >=99%
BCP23677
CRB71005
HY-Y0921
NSC35747
NSC35748
NSC35749
Tox21_111003
Tox21_201812
Tox21_300006
Tox21_301441
1,2-Propanediol, USP, 99.5%
BBL011472
NSC-35747
NSC-35748
NSC-35749
STL146584
1,2-Propanediol, analytical standard
Equate Support Moisture Lubricant Eye
1,2-Propanediol, puriss., 99.5%
AKOS000121049
AKOS016355793
PROPYLENE GLYCOL DL-FORM [MI]
Walgreens Complete Lubricant Eye Drops
DB01839
MCULE-5574440784
SB44656
SB44657
PROPYLENEGLYCOLUM [WHO-IP LATIN]
Restorative Formula Lubricant Eye Drops
USEPA/OPP Pesticide Code: 068603
NCGC00090739-01
NCGC00090739-03
NCGC00090739-04
NCGC00254159-01
NCGC00255183-01
NCGC00259361-01
1,2-Propanediol, ReagentPlus(R), 99%
BP-21014
E490
HEB Lubricant Eye Drops Dry Eye Therapy
Non Spermicidal Sterile Lubricating Jelly
SMR000677948
SY003769
SY003770
CAS-25322-69-4
DB-013280
Lubricant Eye Drops Restorative Performance
PROPYLENE GLYCOL (SOLVENT) [VANDF]
1,2-Propanediol, ACS reagent, >=99.5%
1,2-Propanediol, ReagentPlus(R), >=99%
CS-0015917
E1520
NS00009085
P0485
S6258
EN300-21726
1,2-Propanediol, analytical reference material
1,2-Propanediol, tested according to Ph.Eur.
C00583
D00078
1,2-Propanediol, p.a., ACS reagent, 99.5%
1,2-Propanediol, SAJ first grade, >=99.0%
1,2-Propanediol, SAJ special grade, >=99.0%
1,2-Propanediol, Vetec(TM) reagent grade, 98%
Equate Lubricant Eye Drops Restorative Performance
Propylene Glycol, meets USP testing specifications
Q161495
J-502273
Walgreens Lubricant Eye Drops Restorative Performance
F1908-0071
Z106938868
1,2-Propanediol, puriss. p.a., ACS reagent, >=99.5% (GC)
Propylene glycol, British Pharmacopoeia (BP) Reference Standard
Propylene glycol, European Pharmacopoeia (EP) Reference Standard
Propylene glycol, United States Pharmacopeia (USP) Reference Standard
(R)-(-)-1,2-Propyleneglycol; (R)-(-)-Propylene glycerol; (R)-(-)-Propylene glycol
1,2-Propanediol, meets analytical specification of Ph. Eur., BP, USP, >=99.5%
Propylene glycol, Pharmaceutical Secondary Standard; Certified Reference Material
Microorganism:

Yes

IUPAC namepropane-1,2-diol
SMILESCC(CO)O
InchiInChI=1S/C3H8O2/c1-3(5)2-4/h3-5H,2H2,1H3
FormulaC3H8O2
PubChem ID1030
Molweight76.09
LogP-0.9
Atoms5
Bonds1
H-bond Acceptor2
H-bond Donor2
Chemical Classificationalcohols glycols diols
CHEBI-ID16997
Supernatural-IDSN0070308

mVOC Specific Details

Boiling Point
DegreeReference
187.6 °C peer reviewed
Volatilization
The Henry's Law constant for propylene glycol is estimated as 1.3X10-8 atm-cu m/mole(SRC) derived from its vapor pressure, 0.13 mm Hg(1), and assigned value for water solubility of 1X10+6 mg/L (miscible)(2). This Henry's Law constant indicates that propylene glycol is expected to be essentially nonvolatile from water surfaces(3). Propylene glycol is not expected to volatilize from dry soil surfaces(SRC) based upon its vapor pressure(1).
Literature: (1) Daubert TE, Danner RP; Physical and Thermodynamic Properties of Pure Chemicals Data Compilation Washington, DC: Taylor and Francis (1989) (2) Yalkowsky SH, He Y; Handbook of Aqueous Solubility Data: An Extensive Compilation of Aqueous Solubility Data for Organic Compounds Extracted from the AQUASOL dATAbASE. Boca Raton, FL: CRC Press LLC, (2003) (3) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990)
Soil Adsorption
The Koc of propylene glycol is estimated as 1(SRC), using a log Kow of -0.92(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that propylene glycol is expected to have very high mobility in soil(SRC).
Literature: (1) Hansch C et al; Exploring QSAR. Hydrophobic, Electronic, and Steric Constants. ACS Prof Ref Book. Heller SR, consult. ed., Washington, DC: Amer Chem Soc p. 7 (1995) (2) US EPA; Estimation Program Interface (EPI) Suite. Ver. 4.0. Jan, 2009. Available from http://www.epa.gov/oppt/exposure/pubs/episuitedl.htm as of Feb 12, 2010. (3) Swann RL et al; Res Rev 85: 17-28 (1983)
Vapor Pressure
PressureReference
0.13 mm Hg at 25 deg C /Extrapolated/Daubert, T.E., R.P. Danner. Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, D.C.: Taylor and Francis, 1989.
MS-Links
1D-NMR-Links
Massbank-Links

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaStaphylococcus EpidermidisNALemfack et al. 2016
ProkaryotaStaphylococcus Epidermidisclinical isolate,catheterLemfack et al. 2016
ProkaryotaStaphylococcus Saccharolyticusclinical isolateLemfack et al. 2016
EukaryotaTuber Mesentericumn/aFortywoodland of the Basilicata regionMauriello et al. 2004
EukaryotaHanseniaspora UvarumNANAGe et al. 2021
EukaryotaSaccharomycopsis CrataegensisNANAGe et al. 2021
EukaryotaMetschnikowia PulcherrimaNANAGe et al. 2021
EukaryotaPichia KluyveriNANAGe et al. 2021
EukaryotaRhodosporidiobolus LusitaniaeNANAGe et al. 2021
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaStaphylococcus Epidermidisbrain heart infusion mediumPorapak / GC/MSno
ProkaryotaStaphylococcus Saccharolyticusbrain heart infusion mediumPorapak / GC/MSno
EukaryotaTuber Mesentericumn/amicroextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)no
EukaryotaHanseniaspora Uvarumgrape juiceLC-15C HPLCno
EukaryotaSaccharomycopsis Crataegensisgrape juiceLC-15C HPLCno
EukaryotaMetschnikowia Pulcherrimagrape juiceLC-15C HPLCno
EukaryotaPichia Kluyverigrape juiceLC-15C HPLCno
EukaryotaRhodosporidiobolus Lusitaniaegrape juiceLC-15C HPLCno


Butane-1,3-diol

Mass-Spectra

Compound Details

Synonymous names
1,3-BUTANEDIOL
Butane-1,3-diol
107-88-0
1,3-Butylene glycol
Butylene glycol
1,3-Dihydroxybutane
Methyltrimethylene glycol
1,3 Butylene glycol
1,3-Butandiol
(+/-)-1,3-Butanediol
beta-Butylene glycol
(RS)-1,3-Butandiol
1-Methyl-1,3-propanediol
1,3-Butylenglykol
Caswell No. 128GG
1,3-Butanodiol
HSDB 153
.beta.-Butylene glycol
NSC 402145
NSC-402145
(R)-1,3-butanediol
UNII-3XUS85K0RA
BD
EINECS 203-529-7
3XUS85K0RA
BRN 1731276
DTXSID8026773
CHEBI:52683
AI3-11077
BUTANEDIOL,1,3-
DTXCID306773
NSC6966
EC 203-529-7
0-01-00-00477 (Beilstein Handbook Reference)
NSC402145
BUTYLENE GLYCOL (II)
BUTYLENE GLYCOL [II]
BUTANE-1,3-DIOL (USP-RS)
BUTANE-1,3-DIOL [USP-RS]
1,3-Butandiol [German]
1,3-butane diol
CAS-107-88-0
1,3-Butylenglykol [German]
1,3-Butanediol, (R)-
1,3-Butanediol, (S)-
(S)-(+)-1,3-Butylene Glycol
MFCD00064278
( inverted exclamation markA)-1,3-Butanediol
b-Butylene glycol
Herbal Moxibustion
1.3-butanediol
1,3 -butanediol
Butylene Glycol (Butane-1,3-diol)
MFCD00004554
DL-1,3-butanediol
Chinese medicine patch
R-butane-1,3-diol
Butylene glycol (NF)
(S)-(+)-butanediol
racemic 1,3-butanediol
BUTANEDIOL,3-
1,3-butanediol, DL-
(RS)-1,3-Butanediol
Natural Oriental Herb Care
1,3-Butanediol 100 microg/mL in Acetonitrile
(+/-) 1,3 butandiol
(+/-)-1,3-butandiol
BUTYLENE GLYCOL [INCI]
(.+/-.)-1,3-Butanediol
CHEMBL3186475
WLN: QY1 & 2Q
(S)-(+)-1,3-butane diol
1,3-BUTANEDIOL [HSDB]
acmeros Lubricant X0026F3541
1,3-BUTANDIOL [WHO-DD]
ShiZhenTaiYiTang Moxibustion Patch
LingLongJiuHuo Linglong Moxibustion
QIZHOUGUAI Chinese medicine patch
1,3-Butanediol, (.+/-.)-
1,3-BUTYLENE GLYCOL [MI]
NSC-6966
1,3-BUTYLENE GLYCOL [FCC]
Tox21_202408
Tox21_300085
1,3 BUTYLENE GLYCOL [FHFI]
BBL037424
HY-77490A
STL483070
AKOS000119043
DB14110
MCULE-1694239851
SB44648
SB44659
SB83779
1,3 BUTYLENE GLYCOL, (+/-)
NCGC00247900-01
NCGC00247900-02
NCGC00253944-01
NCGC00259957-01
SY049450
SY051259
1,3 BUTYLENE GLYCOL, (+/-)-
3CE SUPER SLIM PEN EYE LINER BLACK
3CE SUPER SLIM PEN EYE LINER BROWN
DB-000434
DB-011642
(+/-)-1,3-Butanediol, analytical standard
B0679
B3770
CS-0115644
NS00008159
EN300-19320
(+/-)-1,3-Butanediol, anhydrous, >=99%
C20335
D10695
F82621
3CE SUPER SLIM PEN EYE LINER LIGHT BROWN
Q161496
(+/-)-1,3-Butanediol, ReagentPlus(R), 99.5%
3CE SUPER SLIM PEN EYE LINER BURGUNDY BROWN
J-002028
(+/-)-1,3-Butanediol, ReagentPlus(R), >=99.0%
(+/-)-1,3-Butanediol, SAJ first grade, >=98.0%
(+/-)-1,3-Butanediol, Vetec(TM) reagent grade, 98%
F8880-3340
LingLongJiuHuo Linglong Moxibustion Wormwood Moxibustion Patch
Butane-1,3-diol, United States Pharmacopeia (USP) Reference Standard
55251-78-0
Microorganism:

No

IUPAC namebutane-1,3-diol
SMILESCC(CCO)O
InchiInChI=1S/C4H10O2/c1-4(6)2-3-5/h4-6H,2-3H2,1H3
FormulaC4H10O2
PubChem ID7896
Molweight90.12
LogP-0.4
Atoms6
Bonds2
H-bond Acceptor2
H-bond Donor2
Chemical Classificationalcohols diols glycols
CHEBI-ID52683
Supernatural-IDSN0295624

mVOC Specific Details

Boiling Point
DegreeReference
207.5 °C peer reviewed
Volatilization
The Henry's Law constant for 1,3-butanediol is estimated as 2.4X10-9 atm-cu m/mole(SRC) derived from its vapor pressure, 0.02 mm Hg(1), and assigned value for water solubility, 1X10+6 mg/L (miscible)(2). This Henry's Law constant indicates that 1,3-butanediol is expected to be essentially nonvolatile from water and moist soil surfaces(3). 1,3-Butanediol is not expected to volatilize from dry soil surfaces(SRC) based upon its vapor pressure(1).
Literature: (1) Daubert TE, Danner RP; Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, DC: Taylor and Francis (1989) (2) Riddick JA et al; Techniques of Chemistry 4th ed, Volume II Organic Solvents. New York, NY: John Wiley and Sons (1985) (3) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990)
Soil Adsorption
Using a structure estimation method based on molecular connectivity indices(1), the Koc of 1,3-butanediol can be estimated to be 1(SRC). According to a classification scheme(2), this estimated Koc value suggests that 1,3-butanediol is expected to have very high mobility in soil.
Literature: (1) US EPA; Estimation Program Interface (EPI) Suite. Ver. 4.1. Nov, 2012. Available from, as of Aug 10, 2015: http://www.epa.gov/oppt/exposure/pubs/episuitedl.htm (2) Swann RL et al; Res Rev 85: 17-28 (1983)
Vapor Pressure
PressureReference
0.02 mm Hg at 20 deg CDaubert, T.E., R.P. Danner. Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, D.C.: Taylor and Francis, 1989.
MS-Links
1D-NMR-Links
Massbank-Links

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
EukaryotaTuber Aestivumn/aFortywoodland of the Basilicata regionMauriello et al. 2004
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
EukaryotaTuber Aestivumn/amicroextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)no