Hexylene Glycol

Details

• Internal ID: 20c4d601-c84e-473d-8d2d-08d42e541b42
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Tertiary alcohols
• IUPAC Name: 2-methylpentane-2,4-diol
• SMILES (Canonical): CC(CC(C)(C)O)O
• SMILES (Isomeric): CC(CC(C)(C)O)O
• InChI: InChI=1S/C6H14O2/c1-5(7)4-6(2,3)8/h5,7-8H,4H2,1-3H3
• InChI Key: SVTBMSDMJJWYQN-UHFFFAOYSA-N
• Popularity: 1,001 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆H₁₄O₂
• Molecular Weight: 118.17 g/mol
• Exact Mass: 118.099379685 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 0.30
• Atomic LogP (AlogP): 0.53
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

• 2-METHYL-2,4-PENTANEDIOL
• 107-41-5
• 2-Methylpentane-2,4-diol
• Diolane
• Pinakon
• 2,4-Pentanediol, 2-methyl-
• 2,4-Dihydroxy-2-methylpentane
• Isol
• 4-Methyl-2,4-pentanediol
• 1,1,3-Trimethyltrimethylenediol
• Caswell No. 574
• 2-Methyl pentane-2,4-diol
• 2-Methyl-2,4-pentandiol
• hexyleneglycol
• HSDB 1126
• UNII-KEH0A3F75J
• (+-)-2-Methyl-2,4-pentanediol
• NSC 8098
• NSC-8098
• EINECS 203-489-0
• KEH0A3F75J
• alpha,alpha,alpha'-Trimethyltrimethylene glycol
• EPA Pesticide Chemical Code 068601
• BRN 1098298
• 1,3-dimethyl-3-hydroxybutanol
• CCRIS 9439
• DTXSID5021885
• CHEBI:62995
• AI3-00919
• Hexylene glycol [NF]
• 1,3,3-trimethyl-1,3-propanediol
• TRACID RUBINE 5BL
• DTXCID101885
• EC 203-489-0
• 1,1,3-trimethyl-1,3-propanediol
• 4-01-00-02565 (Beilstein Handbook Reference)
• Hexylene glycol (NF)
• HEXYLENE GLYCOL (II)
• HEXYLENE GLYCOL [II]
• 7-MethylAtracuriumDimesylate(MixtureofDiastereomers)
• MPD
• HEXYLENE GLYCOL (MART.)
• HEXYLENE GLYCOL [MART.]
• HEXYLENE GLYCOL (USP-RS)
• HEXYLENE GLYCOL [USP-RS]
• CAS-107-41-5
• 2-Methylpentan-2,4-diol
• 2-Methyl-pentane-2,4-diol
• 64229-01-2
• MFCD00004547
• Hexylene glycol, 99%
• R-(-)-2-METHYL-2,4-PENTANEDIOL
• 2methyl-2,4-pentanediol
• Hexylene glycol, >=99%
• Hexylene glycol, 99.5%
• SCHEMBL19379
• HEXYLENE GLYCOL [MI]
• 1,3-Trimethyltrimethylenediol
• HEXYLENE GLYCOL [HSDB]
• HEXYLENE GLYCOL [INCI]
• CHEMBL2104293
• NSC8098
• (?)-2-Methyl-2,4-pentanediol
• SVTBMSDMJJWYQN-UHFFFAOYSA-N
• HMS3264E19
• HY-B0903
• Hexylene glycol, analytical standard
• Tox21_201975
• Tox21_302818
• s3588
• AKOS015901459
• CCG-213719
• WLN: QY1 & 1XQ1 & 1
• NCGC00249143-01
• NCGC00256494-01
• NCGC00259524-01
• AC-13749
• AS-58339
• Hexylene glycol, BioXtra, >=99% (GC)
• (+/-)-2-Methyl-2,4-pentanediol, MPD
• FT-0605050
• FT-0605756
• FT-0613069
• Hexylene glycol, puriss., >=99.0% (GC)
• M0384
• (S)-(-)-2-METHYL-2,4-PENTANEDIOL
• .alpha.,.alpha.'-Trimethyltrimethylene glycol
• Hexylene glycol, BioUltra, >=99.0% (GC)
• D04439
• EN300-170052
• AB01563179_01
• J-640306
• J-660006
• Q2792203
• W-108748
• Z1255485267
• Hexylene glycol, United States Pharmacopeia (USP) Reference Standard

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9590	95.90%
Caco-2	+	0.6339	63.39%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.5013	50.13%
OATP2B1 inhibitior	-	0.8630	86.30%
OATP1B1 inhibitior	+	0.9629	96.29%
OATP1B3 inhibitior	+	0.9622	96.22%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.9311	93.11%
P-glycoprotein inhibitior	-	0.9747	97.47%
P-glycoprotein substrate	-	0.9603	96.03%
CYP3A4 substrate	-	0.7606	76.06%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7105	71.05%
CYP3A4 inhibition	-	0.8973	89.73%
CYP2C9 inhibition	-	0.8682	86.82%
CYP2C19 inhibition	-	0.7433	74.33%
CYP2D6 inhibition	-	0.9215	92.15%
CYP1A2 inhibition	-	0.8399	83.99%
CYP2C8 inhibition	-	0.9959	99.59%
CYP inhibitory promiscuity	-	0.8886	88.86%
UGT catelyzed	+	1.0000	100.00%
Carcinogenicity (binary)	-	0.5000	50.00%
Carcinogenicity (trinary)	Non-required	0.6444	64.44%
Eye corrosion	+	0.5641	56.41%
Eye irritation	+	0.9789	97.89%
Skin irritation	+	0.7193	71.93%
Skin corrosion	-	0.5678	56.78%
Ames mutagenesis	-	0.9100	91.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7502	75.02%
Micronuclear	-	0.9400	94.00%
Hepatotoxicity	+	0.5622	56.22%
skin sensitisation	+	0.6846	68.46%
Respiratory toxicity	-	0.7222	72.22%
Reproductive toxicity	-	0.9556	95.56%
Mitochondrial toxicity	-	0.8935	89.35%
Nephrotoxicity	-	0.5723	57.23%
Acute Oral Toxicity (c)	III	0.8420	84.20%
Estrogen receptor binding	-	0.9046	90.46%
Androgen receptor binding	-	0.9003	90.03%
Thyroid receptor binding	-	0.8184	81.84%
Glucocorticoid receptor binding	-	0.9396	93.96%
Aromatase binding	-	0.9013	90.13%
PPAR gamma	-	0.9038	90.38%
Honey bee toxicity	-	0.9563	95.63%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.9300	93.00%
Fish aquatic toxicity	-	0.9098	90.98%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.37%	97.25%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.01%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.30%	96.09%
CHEMBL2581	P07339	Cathepsin D	88.09%	98.95%
CHEMBL4040	P28482	MAP kinase ERK2	88.04%	83.82%
CHEMBL2885	P07451	Carbonic anhydrase III	80.72%	87.45%
CHEMBL3401	O75469	Pregnane X receptor	80.45%	94.73%

Plants that contains it

• Ligularia veitchiana
• Santolina rosmarinifolia

Cross-Links

• PubChem: 7870
• LOTUS: LTS0036740
• wikiData: Q2792203